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22 2 0 0 0 0 44 45 2 0 0 0 0 45 40 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 2412 $DTYPE ROOT:REFERENCE $DATUM Mazumder,A.; Wang,S.; Neamati,N.; Nicklaus,M.; Sunder,S.; Chen,J.; Milne,+ G.W.A.; Rice,W.G.; Burke,T.R.,Jr.; Pommier,Y., "Antiretroviral agents as inhibit+ ors of both human immnunodeficiency virus type 1 integrase and protease", J.Med.+ Chem., 39(13), 1996, 2472-2481 $DTYPE ROOT:MOLNAME $DATUM (NSC-32180) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.978810700930062e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.978810700930062e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.978810700930062e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM human $DTYPE 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0 0 2.5591 -6.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5584 -6.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 -7.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9408 -6.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -5.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 -8.1255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 -5.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3452 -5.7373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 0 0 0 0 5 6 2 0 0 0 0 12 13 1 0 0 0 0 1 4 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 2 6 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 7 8 2 0 0 0 0 18 17 2 0 0 0 0 17 14 1 0 0 0 0 18 19 1 0 0 0 0 5 3 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 13 2 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 1 2 2 0 0 0 0 20 23 1 0 0 0 0 2 11 1 0 0 0 0 21 24 2 0 0 0 0 4 25 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 2413 $DTYPE ROOT:REFERENCE $DATUM Mazumder,A.; Wang,S.; Neamati,N.; Nicklaus,M.; Sunder,S.; Chen,J.; Milne,+ G.W.A.; Rice,W.G.; Burke,T.R.,Jr.; Pommier,Y., 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$DATUM AE117 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.000000000000000e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.000000000000000e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.000000000000000e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [gamma-32P]ATP $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(3):RECEPTOR $DATUM HIV-1 P $DTYPE 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0 7.4907 -6.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7899 -6.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1895 -6.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1846 -7.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8726 -7.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5701 -7.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5709 -6.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8782 -6.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4938 -8.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -8.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6855 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 -6.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 -7.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 -7.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -6.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 -6.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -7.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9861 -7.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6824 -6.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 -6.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 -8.6130 0.0000 O 0 0 0 0 0 0 0 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0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 2 6 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 30 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 2414 $DTYPE ROOT:REFERENCE $DATUM Mazumder,A.; Wang,S.; Neamati,N.; Nicklaus,M.; Sunder,S.; Chen,J.; Milne,+ G.W.A.; Rice,W.G.; Burke,T.R.,Jr.; Pommier,Y., "Antiretroviral agents as inhibit+ ors of both human immnunodeficiency virus type 1 integrase and protease", J.Med.+ Chem., 39(13), 1996, 2472-2481 $DTYPE ROOT:MOLNAME $DATUM (NSC-373937) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.327902142064282e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.327902142064282e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.327902142064282e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM 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ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [gamma-32P]ATP $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(3):RECEPTOR $DATUM HIV-1 P $DTYPE ROOT:BIOL_ACT(3):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(3):ACTIVITY $DATUM 4.522878745280337e+000 $DTYPE ROOT:BIOL_ACT(3):MIN $DATUM 4.522878745280337e+000 $DTYPE ROOT:BIOL_ACT(3):MAX $DATUM 4.522878745280337e+000 $DTYPE ROOT:BIOL_ACT(3):AID $DATUM 7 $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(2):KEYWORD $DATUM EC 3.4.23.16 $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(3):KEYWORD $DATUM aspartyl protease $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(4):KEYWORD $DATUM peptidase A2 $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(5):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(6):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 94 $DTYPE ROOT:SMILES $DATUM OC2=C(C(OC3=C2C=CC=C3)=O)C(C5=C(O)C4=CC=CC=C4OC5=O)C1=CC=C(OCO6)C6=C1 $DTYPE ROOT:EST_LOGKOW $DATUM 3.620000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.618000000000000e+000 $MFMT $MIREG 2418 -ISIS- 12110212392D 33 37 0 0 0 0 0 0 0 0999 V2000 8.4811 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6044 -7.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6062 -6.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8992 -6.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8958 -7.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1889 -7.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4842 -6.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1957 -6.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1867 -8.7047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7798 -6.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5473 -7.9416 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.3109 -7.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3086 -6.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2002 -5.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4622 -7.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4604 -6.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1675 -6.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1709 -7.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8778 -7.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5824 -6.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8710 -6.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 -8.7047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2869 -6.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 -7.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7581 -6.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8665 -5.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5533 -8.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8519 -9.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8576 -9.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5661 -10.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2663 -9.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2570 -9.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 19 2 0 0 0 0 6 1 1 0 0 0 0 18 17 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 4 5 1 0 0 0 0 6 9 2 0 0 0 0 12 2 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 15 1 0 0 0 0 15 21 2 0 0 0 0 21 22 1 0 0 0 0 7 10 1 0 0 0 0 20 23 2 0 0 0 0 2 5 2 0 0 0 0 21 24 1 0 0 0 0 15 11 1 0 0 0 0 1 11 1 0 0 0 0 25 26 2 0 0 0 0 4 3 2 0 0 0 0 22 27 2 0 0 0 0 12 13 2 0 0 0 0 11 28 1 0 0 0 0 3 13 1 0 0 0 0 28 29 2 0 0 0 0 8 14 2 0 0 0 0 29 30 1 0 0 0 0 4 8 1 0 0 0 0 30 31 2 0 0 0 0 5 6 1 0 0 0 0 31 32 1 0 0 0 0 25 16 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 2418 $DTYPE ROOT:REFERENCE $DATUM Mazumder,A.; Wang,S.; Neamati,N.; Nicklaus,M.; Sunder,S.; Chen,J.; Milne,+ G.W.A.; Rice,W.G.; Burke,T.R.,Jr.; Pommier,Y., "Antiretroviral agents as inhibit+ ors of both human immnunodeficiency virus type 1 integrase and protease", J.Med.+ Chem., 39(13), 1996, 2472-2481 $DTYPE ROOT:MOLNAME $DATUM (NSC-92073) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.167491087293763e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.167491087293763e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.167491087293763e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM alpha-[32P]cordyceptin triphosphate $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.318758762624412e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.318758762624412e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.318758762624412e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [gamma-32P]ATP $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 94 $DTYPE ROOT:SMILES $DATUM O=C2C(C(C5=CC=CC=C5)C4=C(O)C(C3=CC=CC=C3C4=O)=O)=C(O)C(C1=CC=CC=C12)=O $DTYPE ROOT:EST_LOGKOW $DATUM 3.850000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.672000000000000e+000 $MFMT $MIREG 2419 -ISIS- 12110212392D 35 39 0 0 0 0 0 0 0 0999 V2000 6.0186 -1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0919 -2.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0937 -0.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4075 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4041 -1.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7097 -2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0217 -1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7165 -0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7075 -3.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 -0.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1098 -2.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.7818 -1.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7794 -1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 -2.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 -0.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -1.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 -2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 -1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 -0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 -3.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 -1.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 -1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4706 0.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 -3.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4394 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4451 -5.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 -5.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 -5.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8112 -4.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -6.2292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4916 -3.8421 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18 17 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 4 5 1 0 0 0 0 6 9 2 0 0 0 0 12 2 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 15 1 0 0 0 0 15 21 2 0 0 0 0 21 22 1 0 0 0 0 7 10 1 0 0 0 0 20 23 2 0 0 0 0 2 5 2 0 0 0 0 21 24 1 0 0 0 0 15 11 1 0 0 0 0 1 11 1 0 0 0 0 25 26 2 0 0 0 0 4 3 2 0 0 0 0 22 27 2 0 0 0 0 12 13 2 0 0 0 0 11 28 1 0 0 0 0 3 13 1 0 0 0 0 28 29 2 0 0 0 0 8 14 2 0 0 0 0 29 30 1 0 0 0 0 4 8 1 0 0 0 0 30 31 2 0 0 0 0 5 6 1 0 0 0 0 31 32 1 0 0 0 0 25 16 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 16 19 2 0 0 0 0 31 34 1 0 0 0 0 6 1 1 0 0 0 0 33 35 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 2419 $DTYPE ROOT:REFERENCE $DATUM Mazumder,A.; Wang,S.; Neamati,N.; Nicklaus,M.; Sunder,S.; Chen,J.; Milne,+ G.W.A.; Rice,W.G.; Burke,T.R.,Jr.; Pommier,Y., "Antiretroviral agents as inhibit+ ors of both human immnunodeficiency virus type 1 integrase and protease", J.Med.+ Chem., 39(13), 1996, 2472-2481 $DTYPE ROOT:MOLNAME $DATUM (NSC-117272) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.431798275933005e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.431798275933005e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.431798275933005e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM alpha-[32P]cordyceptin triphosphate $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.397940008672038e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.397940008672038e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.397940008672038e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [gamma-32P]ATP $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(3):RECEPTOR $DATUM HIV-1 P $DTYPE ROOT:BIOL_ACT(3):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(3):ACTIVITY $DATUM 4.619788758288394e+000 $DTYPE ROOT:BIOL_ACT(3):MIN $DATUM 4.619788758288394e+000 $DTYPE ROOT:BIOL_ACT(3):MAX $DATUM 4.619788758288394e+000 $DTYPE ROOT:BIOL_ACT(3):AID $DATUM 7 $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(2):KEYWORD $DATUM EC 3.4.23.16 $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(3):KEYWORD $DATUM aspartyl protease $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(4):KEYWORD $DATUM peptidase A2 $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(5):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(6):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 94 $DTYPE ROOT:SMILES $DATUM O=C(C(C(C5=CC=C(Cl)C=C5Cl)C4=C(O)C(C3=CC=CC=C3C4=O)=O)=C2O)C1=CC=CC=C1C2=+ O $DTYPE ROOT:EST_LOGKOW $DATUM 5.140000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -7.274000000000000e+000 $MFMT $MIREG 2420 -ISIS- 12110212392D 35 39 0 0 0 0 0 0 0 0999 V2000 7.1520 -7.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2753 -7.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2771 -6.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5700 -6.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5666 -7.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8597 -7.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 -6.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8665 -6.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8575 -8.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4506 -6.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -7.8583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.9818 -7.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9794 -6.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8710 -5.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 -7.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1331 -7.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 -6.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 -6.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -7.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 -7.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2533 -6.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5418 -6.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5508 -8.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9577 -6.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4266 -7.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 -6.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5373 -5.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2242 -8.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5227 -9.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5284 -9.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2370 -10.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9371 -9.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9279 -9.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 -11.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6477 -10.2725 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18 17 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 4 5 1 0 0 0 0 6 9 2 0 0 0 0 12 2 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 15 1 0 0 0 0 15 21 2 0 0 0 0 21 22 1 0 0 0 0 7 10 1 0 0 0 0 20 23 2 0 0 0 0 2 5 2 0 0 0 0 21 24 1 0 0 0 0 15 11 1 0 0 0 0 1 11 1 0 0 0 0 25 26 2 0 0 0 0 4 3 2 0 0 0 0 22 27 2 0 0 0 0 12 13 2 0 0 0 0 11 28 1 0 0 0 0 3 13 1 0 0 0 0 28 29 2 0 0 0 0 8 14 2 0 0 0 0 29 30 1 0 0 0 0 4 8 1 0 0 0 0 30 31 2 0 0 0 0 5 6 1 0 0 0 0 31 32 1 0 0 0 0 25 16 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 16 19 2 0 0 0 0 31 34 1 0 0 0 0 6 1 1 0 0 0 0 32 35 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 2420 $DTYPE ROOT:REFERENCE $DATUM Mazumder,A.; Wang,S.; Neamati,N.; Nicklaus,M.; Sunder,S.; Chen,J.; Milne,+ G.W.A.; Rice,W.G.; Burke,T.R.,Jr.; Pommier,Y., "Antiretroviral agents as inhibit+ ors of both human immnunodeficiency virus type 1 integrase and protease", J.Med.+ Chem., 39(13), 1996, 2472-2481 $DTYPE ROOT:MOLNAME $DATUM (NSC-117275) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.045757490560675e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.045757490560675e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.045757490560675e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM alpha-[32P]cordyceptin triphosphate $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.283996656365201e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.283996656365201e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.283996656365201e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [gamma-32P]ATP $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 94 $DTYPE ROOT:SMILES $DATUM O=C(C(C(C5=CC=C(Cl)C(Cl)=C5)C4=C(O)C(C3=CC=CC=C3C4=O)=O)=C2O)C1=CC=CC=C1C+ 2=O $DTYPE ROOT:EST_LOGKOW $DATUM 5.140000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -7.274000000000000e+000 $MFMT $MIREG 2421 -ISIS- 12110212392D 37 41 0 0 0 0 0 0 0 0999 V2000 7.1520 -7.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2753 -7.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2771 -6.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5700 -6.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5666 -7.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8597 -7.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 -6.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8665 -6.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8575 -8.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4506 -6.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -7.8666 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.9818 -7.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9794 -6.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8710 -5.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 -7.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1331 -7.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 -6.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 -6.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -7.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 -7.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2533 -6.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5418 -6.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5508 -8.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9577 -6.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4266 -7.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 -6.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5373 -5.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2242 -8.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5227 -9.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5284 -9.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2370 -10.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9371 -9.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9279 -9.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 -11.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5191 -11.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5155 -12.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 -11.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 4 5 1 0 0 0 0 6 9 2 0 0 0 0 12 2 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 15 1 0 0 0 0 15 21 2 0 0 0 0 21 22 1 0 0 0 0 7 10 1 0 0 0 0 20 23 2 0 0 0 0 2 5 2 0 0 0 0 21 24 1 0 0 0 0 15 11 1 0 0 0 0 1 11 1 0 0 0 0 25 26 2 0 0 0 0 4 3 2 0 0 0 0 22 27 2 0 0 0 0 12 13 2 0 0 0 0 11 28 1 0 0 0 0 3 13 1 0 0 0 0 28 29 2 0 0 0 0 8 14 2 0 0 0 0 29 30 1 0 0 0 0 4 8 1 0 0 0 0 30 31 2 0 0 0 0 5 6 1 0 0 0 0 31 32 1 0 0 0 0 25 16 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 16 19 2 0 0 0 0 31 34 1 0 0 0 0 6 1 1 0 0 0 0 34 35 1 0 0 0 0 18 17 2 0 0 0 0 35 36 2 0 0 0 0 17 26 1 0 0 0 0 35 37 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 2421 $DTYPE ROOT:REFERENCE $DATUM Mazumder,A.; Wang,S.; Neamati,N.; Nicklaus,M.; Sunder,S.; Chen,J.; Milne,+ G.W.A.; Rice,W.G.; Burke,T.R.,Jr.; Pommier,Y., "Antiretroviral agents as inhibit+ ors of both human immnunodeficiency virus type 1 integrase and protease", J.Med.+ Chem., 39(13), 1996, 2472-2481 $DTYPE ROOT:MOLNAME $DATUM (NSC-117276) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.065501548756433e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.065501548756433e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.065501548756433e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM alpha-[32P]cordyceptin triphosphate $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.107905397309519e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.107905397309519e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.107905397309519e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [gamma-32P]ATP $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 94 $DTYPE ROOT:SMILES $DATUM O=C(C(C(C5=CC=C(NC(C)=O)C=C5)C4=C(O)C(C3=CC=CC=C3C4=O)=O)=C2O)C1=CC=CC=C1+ C2=O $DTYPE ROOT:EST_LOGKOW $DATUM 2.960000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.324000000000000e+000 $MFMT $MIREG 2422 -ISIS- 12110212392D 32 35 0 0 0 0 0 0 0 0999 V2000 7.1436 -6.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2586 -7.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2604 -5.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5617 -5.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5583 -6.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8514 -7.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1467 -5.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8582 -5.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4506 -5.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -7.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.9651 -6.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9628 -5.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8627 -4.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -6.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 -7.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1479 -5.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8466 -5.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -6.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -7.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2616 -5.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 -5.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 -7.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9577 -5.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4432 -6.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 -5.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 -4.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8499 -7.8422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2242 -7.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5252 -8.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -8.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9311 -9.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6360 -9.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 17 16 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 6 1 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 4 5 1 0 0 0 0 7 9 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 14 1 0 0 0 0 14 20 2 0 0 0 0 20 21 1 0 0 0 0 11 2 1 0 0 0 0 19 22 2 0 0 0 0 1 10 1 0 0 0 0 20 23 1 0 0 0 0 14 10 1 0 0 0 0 2 5 2 0 0 0 0 24 25 2 0 0 0 0 11 12 2 0 0 0 0 21 26 2 0 0 0 0 4 3 2 0 0 0 0 6 27 2 0 0 0 0 8 13 2 0 0 0 0 10 28 1 0 0 0 0 3 12 1 0 0 0 0 28 29 2 0 0 0 0 4 8 1 0 0 0 0 28 30 1 0 0 0 0 24 15 1 0 0 0 0 30 31 1 0 0 0 0 15 18 2 0 0 0 0 31 32 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 2422 $DTYPE ROOT:REFERENCE $DATUM Mazumder,A.; Wang,S.; Neamati,N.; Nicklaus,M.; Sunder,S.; Chen,J.; Milne,+ G.W.A.; Rice,W.G.; Burke,T.R.,Jr.; Pommier,Y., "Antiretroviral agents as inhibit+ ors of both human immnunodeficiency virus type 1 integrase and protease", J.Med.+ Chem., 39(13), 1996, 2472-2481 $DTYPE ROOT:MOLNAME $DATUM (NSC-117278) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.036212172654444e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.036212172654444e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.036212172654444e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM alpha-[32P]cordyceptin triphosphate $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.221848749616356e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.221848749616356e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.221848749616356e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [gamma-32P]ATP $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 94 $DTYPE ROOT:SMILES $DATUM OC2=C(C(C(OCC)=O)C4=C(O)C(C3=CC=CC=C3C4=O)=O)C(C1=CC=CC=C1C2=O)=O $DTYPE ROOT:EST_LOGKOW $DATUM 2.180000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -4.211000000000000e+000 $MFMT $MIREG 2423 -ISIS- 12110212392D 37 41 0 0 0 0 0 0 0 0999 V2000 7.1520 -6.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2753 -7.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2771 -5.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5700 -5.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5666 -6.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8597 -7.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 -5.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8665 -5.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8575 -7.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4506 -5.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -7.0958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.9818 -6.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9794 -5.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8710 -4.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 -6.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1331 -7.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 -5.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 -5.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -6.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 -7.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2533 -5.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5418 -5.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5508 -7.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9577 -5.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4266 -6.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 -5.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5373 -4.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2242 -7.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5227 -8.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5284 -9.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2370 -9.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9371 -9.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9279 -8.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 -10.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6477 -9.5100 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8293 -9.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1245 -9.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 4 5 1 0 0 0 0 6 9 2 0 0 0 0 12 2 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 15 1 0 0 0 0 15 21 2 0 0 0 0 21 22 1 0 0 0 0 7 10 1 0 0 0 0 20 23 2 0 0 0 0 2 5 2 0 0 0 0 21 24 1 0 0 0 0 15 11 1 0 0 0 0 1 11 1 0 0 0 0 25 26 2 0 0 0 0 4 3 2 0 0 0 0 22 27 2 0 0 0 0 12 13 2 0 0 0 0 11 28 1 0 0 0 0 3 13 1 0 0 0 0 28 29 2 0 0 0 0 8 14 2 0 0 0 0 29 30 1 0 0 0 0 4 8 1 0 0 0 0 30 31 2 0 0 0 0 5 6 1 0 0 0 0 31 32 1 0 0 0 0 25 16 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 16 19 2 0 0 0 0 31 34 1 0 0 0 0 6 1 1 0 0 0 0 32 35 1 0 0 0 0 18 17 2 0 0 0 0 30 36 1 0 0 0 0 17 26 1 0 0 0 0 36 37 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 2423 $DTYPE ROOT:REFERENCE $DATUM Mazumder,A.; Wang,S.; Neamati,N.; Nicklaus,M.; Sunder,S.; Chen,J.; Milne,+ G.W.A.; Rice,W.G.; Burke,T.R.,Jr.; Pommier,Y., "Antiretroviral agents as inhibit+ ors of both human immnunodeficiency virus type 1 integrase and protease", J.Med.+ Chem., 39(13), 1996, 2472-2481 $DTYPE ROOT:MOLNAME $DATUM (NSC-125292) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.494850021680094e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.494850021680094e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.494850021680094e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM alpha-[32P]cordyceptin triphosphate $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.698970004336019e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.698970004336019e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.698970004336019e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [gamma-32P]ATP $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 94 $DTYPE ROOT:SMILES $DATUM O=C(C(C(C5=CC(OC)=C(O)C(Br)=C5)C4=C(O)C(C3=CC=CC=C3C4=O)=O)=C2O)C1=CC=CC=+ C1C2=O $DTYPE ROOT:EST_LOGKOW $DATUM 4.090000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -6.782000000000000e+000 $MFMT $MIREG 2424 -ISIS- 12110212392D 35 39 0 0 0 0 0 0 0 0999 V2000 5.1167 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 -2.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 -2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0996 -3.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0914 -4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 -4.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5024 -4.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5071 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0436 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1669 -0.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1687 0.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4617 0.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4583 -0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7514 -0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0467 0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7582 0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7492 -1.6380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3423 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1098 -0.8750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8734 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8711 0.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7627 1.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 -0.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 0.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 0.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 -0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 -0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1449 0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4425 -1.6380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 0.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 1.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 3 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 4 5 1 0 0 0 0 9 19 1 0 0 0 0 20 10 1 0 0 0 0 10 13 2 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 16 22 2 0 0 0 0 12 11 2 0 0 0 0 11 21 1 0 0 0 0 33 24 1 0 0 0 0 24 27 2 0 0 0 0 12 13 1 0 0 0 0 26 25 2 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 5 6 2 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 23 29 2 0 0 0 0 29 30 1 0 0 0 0 12 16 1 0 0 0 0 28 31 2 0 0 0 0 13 14 1 0 0 0 0 29 32 1 0 0 0 0 23 19 1 0 0 0 0 14 9 1 0 0 0 0 9 15 2 0 0 0 0 33 34 2 0 0 0 0 15 16 1 0 0 0 0 30 35 2 0 0 0 0 19 1 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 2424 $DTYPE ROOT:REFERENCE $DATUM Mazumder,A.; Wang,S.; Neamati,N.; Nicklaus,M.; Sunder,S.; Chen,J.; Milne,+ G.W.A.; Rice,W.G.; Burke,T.R.,Jr.; Pommier,Y., "Antiretroviral agents as inhibit+ ors of both human immnunodeficiency virus type 1 integrase and protease", J.Med.+ Chem., 39(13), 1996, 2472-2481 $DTYPE ROOT:MOLNAME $DATUM (NSC-125298) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.142667503568731e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.142667503568731e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.142667503568731e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [gamma-32P]ATP $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 94 $DTYPE ROOT:SMILES $DATUM O=C(C(C(\C=C\C3=CC=CC=C3)C5=C(O)C(C4=CC=CC=C4C5=O)=O)=C2O)C1=CC=CC=C1C2=O $DTYPE ROOT:EST_LOGKOW $DATUM 4.620000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -6.517000000000000e+000 $MFMT $MIREG 2425 -ISIS- 12110212392D 35 39 0 0 0 0 0 0 0 0999 V2000 5.1167 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 -2.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 -2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0996 -3.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0914 -4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 -4.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5024 -4.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5071 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0436 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1669 -0.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1687 0.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4617 0.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4583 -0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7514 -0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0467 0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7582 0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7492 -1.6380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3423 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1098 -0.8750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8734 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8711 0.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7627 1.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 -0.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 0.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 0.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 -0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 -0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1449 0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4425 -1.6380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 0.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 1.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 3 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 4 5 1 0 0 0 0 9 19 1 0 0 0 0 20 10 1 0 0 0 0 10 13 2 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 16 22 2 0 0 0 0 12 11 2 0 0 0 0 11 21 1 0 0 0 0 33 24 1 0 0 0 0 24 27 2 0 0 0 0 12 13 1 0 0 0 0 26 25 2 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 5 6 2 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 23 29 2 0 0 0 0 29 30 1 0 0 0 0 12 16 1 0 0 0 0 28 31 2 0 0 0 0 13 14 1 0 0 0 0 29 32 1 0 0 0 0 23 19 1 0 0 0 0 14 9 1 0 0 0 0 9 15 2 0 0 0 0 33 34 2 0 0 0 0 15 16 1 0 0 0 0 30 35 2 0 0 0 0 19 1 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 2425 $DTYPE ROOT:REFERENCE $DATUM Mazumder,A.; Wang,S.; Neamati,N.; Nicklaus,M.; Sunder,S.; Chen,J.; Milne,+ G.W.A.; Rice,W.G.; Burke,T.R.,Jr.; Pommier,Y., "Antiretroviral agents as inhibit+ ors of both human immnunodeficiency virus type 1 integrase and protease", J.Med.+ Chem., 39(13), 1996, 2472-2481 $DTYPE ROOT:MOLNAME $DATUM (NSC-125296) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.080921907623926e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.080921907623926e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.080921907623926e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM alpha-[32P]cordyceptin triphosphate $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.045757490560675e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.045757490560675e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.045757490560675e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [gamma-32P]ATP $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 94 $DTYPE ROOT:SMILES $DATUM O=C(C(C(CCC3=CC=CC=C3)C5=C(O)C(C4=CC=CC=C4C5=O)=O)=C2O)C1=CC=CC=C1C2=O $DTYPE ROOT:EST_LOGKOW $DATUM 4.840000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -6.715000000000000e+000 $MFMT $MIREG 2428 -ISIS- 12110212392D 21 23 0 0 0 0 0 0 0 0999 V2000 5.2564 -7.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0997 -7.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0979 -6.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 -6.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -7.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 -7.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2533 -6.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5293 -6.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 -8.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 -7.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 -6.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5248 -5.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9719 -7.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6822 -6.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 -7.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3993 -7.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1130 -7.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1070 -6.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3911 -6.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8298 -7.6495 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10 2 1 0 0 0 0 2 5 2 0 0 0 0 10 11 2 0 0 0 0 8 12 2 0 0 0 0 4 3 2 0 0 0 0 1 13 1 0 0 0 0 3 11 1 0 0 0 0 7 14 1 0 0 0 0 4 8 1 0 0 0 0 14 15 1 0 0 0 0 5 6 1 0 0 0 0 15 16 2 0 0 0 0 6 1 1 0 0 0 0 16 17 1 0 0 0 0 1 7 2 0 0 0 0 17 18 2 0 0 0 0 7 8 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 6 9 2 0 0 0 0 18 21 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 2428 $DTYPE ROOT:REFERENCE $DATUM Mazumder,A.; Wang,S.; Neamati,N.; Nicklaus,M.; Sunder,S.; Chen,J.; Milne,+ G.W.A.; Rice,W.G.; Burke,T.R.,Jr.; Pommier,Y., "Antiretroviral agents as inhibit+ ors of both human immnunodeficiency virus type 1 integrase and protease", J.Med.+ Chem., 39(13), 1996, 2472-2481 $DTYPE ROOT:MOLNAME $DATUM (NSC-129083) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.036212172654444e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.036212172654444e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.036212172654444e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM alpha-[32P]cordyceptin triphosphate $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.251811972993799e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.251811972993799e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.251811972993799e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [gamma-32P]ATP $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(3):RECEPTOR $DATUM HIV-1 P $DTYPE ROOT:BIOL_ACT(3):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(3):ACTIVITY $DATUM 5.522878745280337e+000 $DTYPE ROOT:BIOL_ACT(3):MIN $DATUM 5.522878745280337e+000 $DTYPE ROOT:BIOL_ACT(3):MAX $DATUM 5.522878745280337e+000 $DTYPE ROOT:BIOL_ACT(3):AID $DATUM 7 $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(2):KEYWORD $DATUM EC 3.4.23.16 $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(3):KEYWORD $DATUM aspartyl protease $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(4):KEYWORD $DATUM peptidase A2 $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(5):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(6):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 94 $DTYPE ROOT:SMILES $DATUM O=C(C(O)=C2CC3=CC=C(Cl)C=C3)C1=CC=CC=C1C2=O $DTYPE ROOT:EST_LOGKOW $DATUM 3.670000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -4.517000000000000e+000 $MFMT $MIREG 2430 -ISIS- 12110212392D 56 64 0 0 0 0 0 0 0 0999 V2000 8.2311 -8.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9221 -8.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9199 -9.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2232 -9.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6145 -9.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6096 -8.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2934 -8.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9909 -8.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9917 -9.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2990 -9.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9230 -7.4323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -8.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1272 -8.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 -9.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3474 -8.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0456 -8.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0438 -9.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 -9.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7375 -8.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4319 -8.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1241 -9.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 -9.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4342 -7.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8119 -9.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5327 -9.8335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -7.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2270 -4.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9179 -4.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9157 -3.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2191 -3.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6103 -3.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6055 -4.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2934 -4.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9867 -4.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9876 -3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2948 -3.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9188 -5.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 -4.8333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1230 -4.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 -3.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 -4.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 -4.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0396 -3.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7300 -3.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7334 -4.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4278 -4.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1199 -3.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4210 -3.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 -5.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8077 -3.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5285 -3.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 -5.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4832 -6.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4829 -6.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8715 -6.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8683 -6.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 27 28 2 0 0 0 0 12 13 1 0 0 0 0 1 4 1 0 0 0 0 6 7 1 0 0 0 0 27 30 1 0 0 0 0 28 32 1 0 0 0 0 31 29 1 0 0 0 0 29 30 1 0 0 0 0 14 15 2 0 0 0 0 2 6 1 0 0 0 0 31 32 2 0 0 0 0 15 16 1 0 0 0 0 32 33 1 0 0 0 0 16 19 2 0 0 0 0 33 34 2 0 0 0 0 7 8 2 0 0 0 0 34 35 1 0 0 0 0 18 17 2 0 0 0 0 35 36 2 0 0 0 0 36 31 1 0 0 0 0 17 14 1 0 0 0 0 28 37 1 0 0 0 0 18 19 1 0 0 0 0 38 27 1 0 0 0 0 5 3 1 0 0 0 0 38 39 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 40 41 2 0 0 0 0 9 10 2 0 0 0 0 41 42 1 0 0 0 0 42 45 2 0 0 0 0 10 5 1 0 0 0 0 44 43 2 0 0 0 0 43 40 1 0 0 0 0 44 45 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 13 2 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 44 48 1 0 0 0 0 45 46 1 0 0 0 0 46 39 2 0 0 0 0 39 47 1 0 0 0 0 47 48 1 0 0 0 0 1 2 2 0 0 0 0 46 49 1 0 0 0 0 20 23 1 0 0 0 0 47 50 2 0 0 0 0 2 11 1 0 0 0 0 30 51 2 0 0 0 0 21 24 2 0 0 0 0 38 52 1 0 0 0 0 52 53 2 0 0 0 0 4 25 2 0 0 0 0 53 54 1 0 0 0 0 54 26 2 0 0 0 0 12 1 1 0 0 0 0 26 55 1 0 0 0 0 12 26 1 0 0 0 0 55 56 2 0 0 0 0 56 52 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 2430 $DTYPE ROOT:REFERENCE $DATUM Mazumder,A.; Wang,S.; Neamati,N.; Nicklaus,M.; Sunder,S.; Chen,J.; Milne,+ G.W.A.; Rice,W.G.; Burke,T.R.,Jr.; Pommier,Y., "Antiretroviral agents as inhibit+ ors of both human immnunodeficiency virus type 1 integrase and protease", J.Med.+ Chem., 39(13), 1996, 2472-2481 $DTYPE ROOT:MOLNAME $DATUM (NSC-158393) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 5.823908740944319e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 5.698970004336019e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 6.000000000000000e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM alpha-[32P]cordyceptin triphosphate $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 6.096910013008056e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 5.958607314841775e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 6.301029995663981e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [gamma-32P]ATP $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(3):RECEPTOR $DATUM HIV-2 IN $DTYPE ROOT:BIOL_ACT(3):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(3):ACTIVITY $DATUM 6.000000000000000e+000 $DTYPE ROOT:BIOL_ACT(3):MIN $DATUM 6.000000000000000e+000 $DTYPE ROOT:BIOL_ACT(3):MAX $DATUM 6.000000000000000e+000 $DTYPE ROOT:BIOL_ACT(3):AID $DATUM 3 $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(5):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(7):KEYWORD $DATUM alpha-[32P]cordyceptin triphosphate $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(4):RECEPTOR $DATUM FIV $DTYPE ROOT:BIOL_ACT(4):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(4):ACTIVITY $DATUM 5.657577319177793e+000 $DTYPE ROOT:BIOL_ACT(4):MIN $DATUM 5.657577319177793e+000 $DTYPE ROOT:BIOL_ACT(4):MAX $DATUM 5.657577319177793e+000 $DTYPE ROOT:BIOL_ACT(4):AID $DATUM 4 $DTYPE ROOT:BIOL_ACT(4):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(4):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(4):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(4):KEYWORDS(4):KEYWORD $DATUM feline $DTYPE ROOT:BIOL_ACT(4):KEYWORDS(5):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(4):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(4):KEYWORDS(7):KEYWORD $DATUM alpha-[32P]cordyceptin triphosphate $DTYPE ROOT:BIOL_ACT(4):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(4):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(5):RECEPTOR $DATUM SIV $DTYPE ROOT:BIOL_ACT(5):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(5):ACTIVITY $DATUM 5.638272163982407e+000 $DTYPE ROOT:BIOL_ACT(5):MIN $DATUM 5.638272163982407e+000 $DTYPE ROOT:BIOL_ACT(5):MAX $DATUM 5.638272163982407e+000 $DTYPE ROOT:BIOL_ACT(5):AID $DATUM 5 $DTYPE ROOT:BIOL_ACT(5):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(5):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(5):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(5):KEYWORDS(4):KEYWORD $DATUM simian $DTYPE ROOT:BIOL_ACT(5):KEYWORDS(5):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(5):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(5):KEYWORDS(7):KEYWORD $DATUM alpha-[32P]cordyceptin triphosphate $DTYPE ROOT:BIOL_ACT(5):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(5):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(6):RECEPTOR $DATUM topo I $DTYPE ROOT:BIOL_ACT(6):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(6):ACTIVITY $DATUM 5.000000000000000e+000 $DTYPE ROOT:BIOL_ACT(6):MIN $DATUM 5.000000000000000e+000 $DTYPE ROOT:BIOL_ACT(6):MAX $DATUM 5.000000000000000e+000 $DTYPE ROOT:BIOL_ACT(6):AID $DATUM 6 $DTYPE ROOT:BIOL_ACT(6):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(6):KEYWORDS(2):KEYWORD $DATUM EC 5.99.1.2 $DTYPE ROOT:BIOL_ACT(6):KEYWORDS(3):KEYWORD $DATUM isomerase $DTYPE ROOT:BIOL_ACT(6):KEYWORDS(4):KEYWORD $DATUM topoisomerase I $DTYPE ROOT:BIOL_ACT(6):KEYWORDS(5):KEYWORD $DATUM alpha-[32P]cordyceptin triphosphate $DTYPE ROOT:BIOL_ACT(6):KEYWORDS(6):KEYWORD $DATUM 3'-end duplex oligonucleotide substrate $DTYPE ROOT:BIOL_ACT(6):KEYWORDS(7):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(7):RECEPTOR $DATUM HIV-1 P $DTYPE ROOT:BIOL_ACT(7):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(7):ACTIVITY $DATUM 5.769551078621726e+000 $DTYPE ROOT:BIOL_ACT(7):MIN $DATUM 5.769551078621726e+000 $DTYPE ROOT:BIOL_ACT(7):MAX $DATUM 5.769551078621726e+000 $DTYPE ROOT:BIOL_ACT(7):AID $DATUM 7 $DTYPE ROOT:BIOL_ACT(7):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(7):KEYWORDS(2):KEYWORD $DATUM EC 3.4.23.16 $DTYPE ROOT:BIOL_ACT(7):KEYWORDS(3):KEYWORD $DATUM aspartyl protease $DTYPE ROOT:BIOL_ACT(7):KEYWORDS(4):KEYWORD $DATUM peptidase A2 $DTYPE ROOT:BIOL_ACT(7):KEYWORDS(5):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(7):KEYWORDS(6):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 94 $DTYPE ROOT:SMILES $DATUM OC1=C(C(C(C=C9)=CC=C9C(C8=C(O)C7=CC=CC=C7OC8=O)C5=C(O)C(C=CC=C6)=C6OC5=O)+ C4=C(O)C3=CC=CC=C3OC4=O)C(OC2=C1C=CC=C2)=O $DTYPE ROOT:EST_LOGKOW $DATUM 4.720000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -8.667000000000000e+000 $MFMT $MIREG 2431 -ISIS- 12110212392D 60 68 0 0 0 0 0 0 0 0999 V2000 7.2103 -9.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9054 -8.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9032 -10.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2024 -10.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6020 -10.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5971 -9.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2851 -8.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9826 -9.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9834 -10.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2907 -10.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9063 -8.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -8.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0980 -9.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 -10.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -9.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 -8.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0021 -10.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 -10.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -9.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3986 -8.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0949 -10.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 -10.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4008 -8.0495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 -10.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5077 -10.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -7.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2061 -4.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9012 -5.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8990 -3.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1982 -4.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5978 -4.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5930 -4.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2809 -5.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9784 -4.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9792 -4.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2865 -3.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9022 -6.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 -5.4375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0939 -4.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -4.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 -5.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 -3.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6925 -4.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 -4.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3944 -5.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 -4.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3876 -3.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3967 -6.0380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7827 -3.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5035 -3.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 -6.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4540 -6.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 -7.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8507 -7.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8475 -6.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 -2.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8996 -2.8228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 -11.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9038 -11.2647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 27 30 2 0 0 0 0 28 32 1 0 0 0 0 31 29 1 0 0 0 0 29 30 1 0 0 0 0 14 15 2 0 0 0 0 2 6 1 0 0 0 0 31 32 2 0 0 0 0 15 16 1 0 0 0 0 32 33 1 0 0 0 0 16 19 2 0 0 0 0 33 34 2 0 0 0 0 7 8 2 0 0 0 0 34 35 1 0 0 0 0 18 17 2 0 0 0 0 35 36 2 0 0 0 0 36 31 1 0 0 0 0 17 14 1 0 0 0 0 28 37 2 0 0 0 0 18 19 1 0 0 0 0 38 27 1 0 0 0 0 5 3 1 0 0 0 0 38 39 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 40 41 2 0 0 0 0 9 10 2 0 0 0 0 41 42 1 0 0 0 0 42 45 2 0 0 0 0 10 5 1 0 0 0 0 44 43 2 0 0 0 0 43 40 1 0 0 0 0 44 45 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 13 1 0 0 0 0 13 21 2 0 0 0 0 21 22 1 0 0 0 0 44 48 1 0 0 0 0 45 46 1 0 0 0 0 46 39 1 0 0 0 0 39 47 2 0 0 0 0 47 48 1 0 0 0 0 1 2 1 0 0 0 0 46 49 2 0 0 0 0 20 23 2 0 0 0 0 47 50 1 0 0 0 0 2 11 2 0 0 0 0 30 51 1 0 0 0 0 21 24 1 0 0 0 0 38 52 1 0 0 0 0 52 53 2 0 0 0 0 4 25 1 0 0 0 0 53 54 1 0 0 0 0 54 26 2 0 0 0 0 12 1 1 0 0 0 0 26 55 1 0 0 0 0 12 26 1 0 0 0 0 55 56 2 0 0 0 0 56 52 1 0 0 0 0 5 6 2 0 0 0 0 48 57 2 0 0 0 0 27 28 1 0 0 0 0 29 58 2 0 0 0 0 12 13 1 0 0 0 0 22 59 2 0 0 0 0 1 4 2 0 0 0 0 3 60 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 2431 $DTYPE ROOT:REFERENCE $DATUM Mazumder,A.; Wang,S.; Neamati,N.; Nicklaus,M.; Sunder,S.; Chen,J.; Milne,+ G.W.A.; Rice,W.G.; Burke,T.R.,Jr.; Pommier,Y., "Antiretroviral agents as inhibit+ ors of both human immnunodeficiency virus type 1 integrase and protease", J.Med.+ Chem., 39(13), 1996, 2472-2481 $DTYPE ROOT:MOLNAME $DATUM (NSC-117027) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 5.124938736608300e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 5.022276394711152e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.259637310505756e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM alpha-[32P]cordyceptin triphosphate $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 5.568636235841012e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 5.443697499232712e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.744727494896694e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [gamma-32P]ATP $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM AE117 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(3):RECEPTOR $DATUM topo I $DTYPE ROOT:BIOL_ACT(3):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(3):ACTIVITY $DATUM 4.221848749616356e+000 $DTYPE ROOT:BIOL_ACT(3):MIN $DATUM 4.221848749616356e+000 $DTYPE ROOT:BIOL_ACT(3):MAX $DATUM 4.221848749616356e+000 $DTYPE ROOT:BIOL_ACT(3):AID $DATUM 6 $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(2):KEYWORD $DATUM EC 5.99.1.2 $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(3):KEYWORD $DATUM isomerase $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(4):KEYWORD $DATUM topoisomerase I $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(5):KEYWORD $DATUM alpha-[32P]cordyceptin triphosphate $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(6):KEYWORD $DATUM 3'-end duplex oligonucleotide substrate $DTYPE ROOT:BIOL_ACT(3):KEYWORDS(7):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(4):RECEPTOR $DATUM HIV-1 P $DTYPE ROOT:BIOL_ACT(4):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(4):ACTIVITY $DATUM 6.124938736608300e+000 $DTYPE ROOT:BIOL_ACT(4):MIN $DATUM 6.124938736608300e+000 $DTYPE ROOT:BIOL_ACT(4):MAX $DATUM 6.124938736608300e+000 $DTYPE ROOT:BIOL_ACT(4):AID $DATUM 7 $DTYPE ROOT:BIOL_ACT(4):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(4):KEYWORDS(2):KEYWORD $DATUM EC 3.4.23.16 $DTYPE ROOT:BIOL_ACT(4):KEYWORDS(3):KEYWORD $DATUM aspartyl protease $DTYPE ROOT:BIOL_ACT(4):KEYWORDS(4):KEYWORD $DATUM peptidase A2 $DTYPE ROOT:BIOL_ACT(4):KEYWORDS(5):KEYWORD $DATUM human $DTYPE ROOT:BIOL_ACT(4):KEYWORDS(6):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 94 $DTYPE ROOT:SMILES $DATUM O=C(C(C(C4=C(O)C(C3=CC=CC=C3C4=O)=O)C(C=C9)=CC=C9C(C8=C(O)C(C7=CC=CC=C7C8+ =O)=O)C(C5=O)=C(O)C(C6=C5C=CC=C6)=O)=C1O)C(C=CC=C2)=C2C1=O $DTYPE ROOT:EST_LOGKOW $DATUM 5.310000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -9.522000000000000e+000 $MFMT $MIREG 6043 -ISIS- 12110212392D 56 64 0 0 0 0 0 0 0 0999 V2000 4.4516 -6.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7574 -6.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 -8.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4567 -7.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0571 -7.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 -6.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 -6.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6728 -6.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6707 -7.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3632 -8.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 -5.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 -8.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -6.4583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6026 -6.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2926 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2953 -8.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5975 -7.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9929 -7.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9868 -6.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6787 -6.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3772 -6.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3793 -7.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6868 -8.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2910 -5.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 -8.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -2.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7713 -1.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 -2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 -2.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 -2.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 -3.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 -2.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 -2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 -1.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 -4.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 -1.6370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 -3.2417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6151 -2.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3093 -3.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3120 -1.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6100 -2.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0095 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0034 -2.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6953 -3.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3938 -2.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3960 -2.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7035 -1.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3077 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9160 -1.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -4.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -4.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 -5.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2335 -5.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2345 -4.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 27 28 2 0 0 0 0 1 13 1 0 0 0 0 1 4 1 0 0 0 0 14 15 2 0 0 0 0 27 30 1 0 0 0 0 28 32 1 0 0 0 0 31 29 1 0 0 0 0 29 30 1 0 0 0 0 6 7 1 0 0 0 0 2 6 1 0 0 0 0 31 32 2 0 0 0 0 7 8 2 0 0 0 0 32 33 1 0 0 0 0 14 17 1 0 0 0 0 33 34 2 0 0 0 0 15 19 1 0 0 0 0 34 35 1 0 0 0 0 18 16 1 0 0 0 0 35 36 2 0 0 0 0 36 31 1 0 0 0 0 16 17 1 0 0 0 0 28 37 1 0 0 0 0 5 3 1 0 0 0 0 30 38 2 0 0 0 0 8 9 1 0 0 0 0 27 39 1 0 0 0 0 18 19 2 0 0 0 0 40 41 2 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 40 43 1 0 0 0 0 41 45 1 0 0 0 0 44 42 1 0 0 0 0 42 43 1 0 0 0 0 20 21 2 0 0 0 0 10 5 1 0 0 0 0 44 45 2 0 0 0 0 21 22 1 0 0 0 0 45 46 1 0 0 0 0 1 2 2 0 0 0 0 46 47 2 0 0 0 0 22 23 2 0 0 0 0 47 48 1 0 0 0 0 23 18 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 2 11 1 0 0 0 0 41 50 1 0 0 0 0 15 24 1 0 0 0 0 43 51 2 0 0 0 0 40 39 1 0 0 0 0 39 52 1 0 0 0 0 17 25 2 0 0 0 0 52 53 2 0 0 0 0 14 13 1 0 0 0 0 53 54 1 0 0 0 0 54 26 2 0 0 0 0 13 26 1 0 0 0 0 26 55 1 0 0 0 0 4 12 2 0 0 0 0 55 56 2 0 0 0 0 56 52 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6043 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 5 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 5.823908740944319e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 5.698970004336019e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 6.000000000000000e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 6.096910013008056e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 5.958607314841775e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 6.301029995663981e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC2=C(C(OC3=C2C=CC=C3)=O)C(C(C=C9)=CC=C9C(C7=C(O)C(C=CC=C8)=C8OC7=O)C5=C(+ O)C(C=CC=C6)=C6OC5=O)C1=C(O)C(C=CC=C4)=C4OC1=O $DTYPE ROOT:EST_LOGKOW $DATUM 4.720000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -8.667000000000000e+000 $MFMT $MIREG 6044 -ISIS- 12110212392D 31 35 0 0 0 0 0 0 0 0999 V2000 4.7933 -5.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 -6.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 -4.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7983 -4.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3946 -4.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -5.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 -6.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 -5.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -4.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 -4.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 -6.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 -4.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -6.0042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9567 -5.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6510 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6537 -4.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9517 -4.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3554 -4.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3493 -5.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0453 -5.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7438 -5.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7460 -4.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0535 -4.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6493 -6.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2494 -4.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -6.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1686 -7.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1641 -8.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8645 -8.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5710 -8.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5720 -7.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 18 16 1 0 0 0 0 16 17 1 0 0 0 0 5 3 1 0 0 0 0 8 9 1 0 0 0 0 18 19 2 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 10 5 1 0 0 0 0 21 22 1 0 0 0 0 1 2 2 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 2 11 1 0 0 0 0 15 24 1 0 0 0 0 17 25 2 0 0 0 0 14 13 1 0 0 0 0 4 12 2 0 0 0 0 13 26 1 0 0 0 0 5 6 2 0 0 0 0 26 27 2 0 0 0 0 1 13 1 0 0 0 0 27 28 1 0 0 0 0 1 4 1 0 0 0 0 28 29 2 0 0 0 0 14 15 2 0 0 0 0 29 30 1 0 0 0 0 6 7 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6044 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 8 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.362510270487490e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.173277479831008e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.705533773838408e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.411168274405792e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.189095719331299e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.889410289700751e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC2=C(C(OC3=C2C=CC=C3)=O)C(C5=CC=CC=C5)C1=C(O)C(C=CC=C4)=C4OC1=O $DTYPE ROOT:EST_LOGKOW $DATUM 3.560000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.244000000000000e+000 $MFMT $MIREG 6045 -ISIS- 12110212392D 32 36 0 0 0 0 0 0 0 0999 V2000 5.9941 -7.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2790 -7.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2764 -9.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9992 -8.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 -8.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5641 -7.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 -7.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 -7.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 -8.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8474 -9.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 -6.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7181 -9.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7125 -7.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4442 -3.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1593 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1620 -2.5926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4392 -3.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8804 -3.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8743 -3.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5828 -4.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3022 -3.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3043 -3.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5910 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1577 -5.0791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 -2.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7259 -4.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7125 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 -5.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0020 -5.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9975 -6.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4377 -6.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4386 -5.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 18 16 1 0 0 0 0 16 17 1 0 0 0 0 5 3 1 0 0 0 0 8 9 1 0 0 0 0 18 19 2 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 10 5 1 0 0 0 0 21 22 1 0 0 0 0 1 2 2 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 2 11 1 0 0 0 0 15 24 1 0 0 0 0 17 25 2 0 0 0 0 4 12 2 0 0 0 0 14 26 1 0 0 0 0 13 27 1 0 0 0 0 5 6 2 0 0 0 0 1 13 1 0 0 0 0 1 4 1 0 0 0 0 28 29 2 0 0 0 0 14 15 2 0 0 0 0 29 30 1 0 0 0 0 30 27 2 0 0 0 0 6 7 1 0 0 0 0 27 31 1 0 0 0 0 2 6 1 0 0 0 0 31 32 2 0 0 0 0 32 28 1 0 0 0 0 28 26 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6045 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 9 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.093664958194910e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.984640244590786e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.239577516576788e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.159893905543243e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.983802646487561e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.460923901207224e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC2=C(C(OC3=C2C=CC=C3)=O)CC1=CC=C(CC4=C(O)C(C=CC=C5)=C5OC4=O)C=C1 $DTYPE ROOT:EST_LOGKOW $DATUM 4.180000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.877000000000000e+000 $MFMT $MIREG 6046 -ISIS- 12110212392D 32 36 0 0 0 0 0 0 0 0999 V2000 0.4186 -0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0103 -0.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 0.4284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2108 -0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 -0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 -1.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 -1.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4297 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 -0.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 -1.6945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 1.1347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 -0.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 -0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -2.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 -2.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0506 -1.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 -0.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4226 -1.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 -0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4746 -0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2844 0.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4651 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6957 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2874 -0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6937 -1.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5081 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9146 -0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5059 -0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0692 -1.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 16 17 1 0 0 0 0 5 3 1 0 0 0 0 17 18 2 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 3 4 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 19 13 1 0 0 0 0 18 14 1 0 0 0 0 9 10 2 0 0 0 0 14 21 1 0 0 0 0 21 22 2 0 0 0 0 10 5 1 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 25 23 1 0 0 0 0 23 24 1 0 0 0 0 4 12 2 0 0 0 0 25 26 2 0 0 0 0 5 6 2 0 0 0 0 26 27 1 0 0 0 0 1 13 1 0 0 0 0 27 28 2 0 0 0 0 1 4 1 0 0 0 0 28 29 1 0 0 0 0 6 7 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 2 6 1 0 0 0 0 22 31 1 0 0 0 0 15 16 2 0 0 0 0 24 32 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6046 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 10 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.337242168318426e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.346787486224656e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.478861916295964e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.688246138944246e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC3=C(C(OC4=C3C=CC=C4)=O)CC1=CC=CC=C1CC2=C(O)C(C=CC=C5)=C5OC2=O $DTYPE ROOT:EST_LOGKOW $DATUM 4.180000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.877000000000000e+000 $MFMT $MIREG 6047 -ISIS- 12110212392D 32 36 0 0 0 0 0 0 0 0999 V2000 3.4501 -4.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 -5.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 -4.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 -4.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 -5.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 -5.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -6.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 -7.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 -6.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -5.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1664 -5.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -3.4234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 -4.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0743 -4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3606 -5.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9353 -4.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 -5.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6409 -5.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3673 -4.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6520 -4.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8045 -4.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8237 -5.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2337 -4.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5033 -4.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2546 -5.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5505 -5.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5684 -6.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2898 -7.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9987 -6.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9773 -5.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1160 -6.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4795 -3.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 5 3 1 0 0 0 0 17 18 1 0 0 0 0 18 15 2 0 0 0 0 8 9 1 0 0 0 0 15 19 1 0 0 0 0 3 4 1 0 0 0 0 19 20 2 0 0 0 0 20 16 1 0 0 0 0 19 14 1 0 0 0 0 9 10 2 0 0 0 0 21 22 2 0 0 0 0 10 5 1 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 25 23 1 0 0 0 0 23 24 1 0 0 0 0 4 12 2 0 0 0 0 25 26 2 0 0 0 0 5 6 2 0 0 0 0 26 27 1 0 0 0 0 1 13 1 0 0 0 0 27 28 2 0 0 0 0 1 4 1 0 0 0 0 28 29 1 0 0 0 0 6 7 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 2 6 1 0 0 0 0 22 31 1 0 0 0 0 13 16 1 0 0 0 0 24 32 2 0 0 0 0 14 21 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6047 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 11 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.397940008672038e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.468521082957745e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.560667306169737e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.954677021213342e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC2=C(C(OC3=C2C=CC=C3)=O)CC1=CC=CC(CC4=C(O)C(C=CC=C5)=C5OC4=O)=C1 $DTYPE ROOT:EST_LOGKOW $DATUM 4.180000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.877000000000000e+000 $MFMT $MIREG 6048 -ISIS- 12110212392D 56 64 0 0 0 0 0 0 0 0999 V2000 8.1583 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5323 -6.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3767 -7.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5746 -7.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7536 -6.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3281 -5.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7043 -5.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5015 -5.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9253 -5.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5508 -6.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1097 -5.3431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1957 -8.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2981 -7.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5906 -8.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9934 -8.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4257 -7.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 -8.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 -9.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5299 -9.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1014 -10.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 -10.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 -9.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3939 -8.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 -6.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9827 -6.7311 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4442 -3.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1343 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1370 -2.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4392 -2.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8304 -2.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 -3.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5120 -4.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2063 -3.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2085 -2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5201 -2.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1327 -4.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7494 -2.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -4.0208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3500 -6.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2933 -3.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6032 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 -2.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2983 -2.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9071 -2.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 -4.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 -3.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 -2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2174 -2.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 -4.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9923 -2.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -4.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6645 -5.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 -6.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0502 -6.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0511 -5.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 0 1 4 1 0 0 0 0 26 29 1 0 0 0 0 27 31 1 0 0 0 0 30 28 1 0 0 0 0 28 29 1 0 0 0 0 6 7 1 0 0 0 0 2 6 1 0 0 0 0 30 31 2 0 0 0 0 13 16 1 0 0 0 0 31 32 1 0 0 0 0 14 18 1 0 0 0 0 32 33 2 0 0 0 0 17 15 1 0 0 0 0 33 34 1 0 0 0 0 15 16 1 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 7 8 2 0 0 0 0 27 36 1 0 0 0 0 5 3 1 0 0 0 0 29 37 2 0 0 0 0 17 18 2 0 0 0 0 26 38 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 40 41 2 0 0 0 0 3 4 1 0 0 0 0 19 20 2 0 0 0 0 9 10 2 0 0 0 0 40 43 1 0 0 0 0 41 45 1 0 0 0 0 44 42 1 0 0 0 0 42 43 1 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 44 45 2 0 0 0 0 21 22 2 0 0 0 0 45 46 1 0 0 0 0 22 17 1 0 0 0 0 46 47 2 0 0 0 0 1 2 2 0 0 0 0 47 48 1 0 0 0 0 14 23 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 2 11 1 0 0 0 0 41 50 1 0 0 0 0 16 24 2 0 0 0 0 43 51 2 0 0 0 0 40 38 1 0 0 0 0 38 52 1 0 0 0 0 13 25 1 0 0 0 0 52 53 2 0 0 0 0 4 12 2 0 0 0 0 53 54 1 0 0 0 0 54 39 2 0 0 0 0 26 27 2 0 0 0 0 39 55 1 0 0 0 0 5 6 2 0 0 0 0 55 56 2 0 0 0 0 56 52 1 0 0 0 0 55 25 1 0 0 0 0 25 1 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6048 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 12 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 5.522878745280337e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.537602002101044e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 5.698970004336019e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.920818753952375e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC1=C(C(C5=CC(C(C8=C(O)C(C=CC=C9)=C9OC8=O)C6=C(O)C(C=CC=C7)=C7OC6=O)=CC=C+ 5)C3=C(O)C(C=CC=C4)=C4OC3=O)C(OC2=C1C=CC=C2)=O $DTYPE ROOT:EST_LOGKOW $DATUM 4.720000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -8.667000000000000e+000 $MFMT $MIREG 6049 -ISIS- 12110212392D 32 36 0 0 0 0 0 0 0 0999 V2000 7.2317 -5.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -5.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9287 -3.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2267 -4.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6304 -4.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6243 -5.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3203 -5.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0188 -5.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0210 -4.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3285 -3.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9243 -6.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -3.9203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -5.5333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1250 -7.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 -5.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -5.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 -3.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -4.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 -4.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 -5.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -5.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -5.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 -4.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -3.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 -6.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7631 -3.9203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 -6.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -7.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -7.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 -6.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1209 -8.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 5 3 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 19 17 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 19 20 2 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 2 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 16 25 1 0 0 0 0 4 12 2 0 0 0 0 18 26 2 0 0 0 0 15 13 1 0 0 0 0 5 6 2 0 0 0 0 13 27 1 0 0 0 0 1 13 1 0 0 0 0 27 28 2 0 0 0 0 1 4 1 0 0 0 0 28 29 1 0 0 0 0 29 14 2 0 0 0 0 6 7 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 30 31 2 0 0 0 0 31 27 1 0 0 0 0 2 6 1 0 0 0 0 14 32 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6049 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 13 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.850780887344620e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 3.892790030352132e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.124938736608300e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.130768280269024e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC2=C(C(OC3=C2C=CC=C3)=O)C(C5=CC=C(O)C=C5)C1=C(O)C(C=CC=C4)=C4OC1=O $DTYPE ROOT:EST_LOGKOW $DATUM 3.080000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -4.371000000000000e+000 $MFMT $MIREG 6050 -ISIS- 12110212392D 34 38 0 0 0 0 0 0 0 0999 V2000 7.2317 -5.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -5.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9287 -3.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2267 -4.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6304 -4.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6243 -5.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3203 -5.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0188 -5.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0210 -4.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3285 -3.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9243 -6.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -3.9203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -5.5333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1250 -7.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 -5.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -5.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 -3.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -4.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 -4.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 -5.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -5.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -5.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 -4.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -3.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 -6.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7631 -3.9203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 -6.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -7.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -7.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 -6.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1209 -8.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5299 -7.9581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5271 -8.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 19 17 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 19 20 2 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 2 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 16 25 1 0 0 0 0 4 12 2 0 0 0 0 18 26 2 0 0 0 0 15 13 1 0 0 0 0 5 6 2 0 0 0 0 13 27 1 0 0 0 0 1 13 1 0 0 0 0 27 28 2 0 0 0 0 1 4 1 0 0 0 0 28 29 1 0 0 0 0 29 14 2 0 0 0 0 6 7 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 30 31 2 0 0 0 0 31 27 1 0 0 0 0 2 6 1 0 0 0 0 14 32 1 0 0 0 0 7 8 2 0 0 0 0 30 33 1 0 0 0 0 5 3 1 0 0 0 0 33 34 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6050 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 14 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.703334809738469e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 3.752026733638193e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.966576244513050e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.119186407719209e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC2=C(C(OC3=C2C=CC=C3)=O)C(C5=CC=C(O)C(OC)=C5)C1=C(O)C(C=CC=C4)=C4OC1=O $DTYPE ROOT:EST_LOGKOW $DATUM 2.900000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.020000000000000e+000 $MFMT $MIREG 6051 -ISIS- 12110212392D 34 38 0 0 0 0 0 0 0 0999 V2000 7.2317 -4.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9287 -3.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2267 -4.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6304 -4.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6243 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3203 -5.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0188 -5.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0210 -4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3285 -3.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9243 -6.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -3.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -5.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1250 -7.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 -4.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 -3.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -4.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 -4.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -5.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -5.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 -4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -3.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 -6.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7631 -3.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -6.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 -6.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -7.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -7.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 -6.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1209 -8.6292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8208 -9.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 -9.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 19 17 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 19 20 2 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 2 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 16 25 1 0 0 0 0 4 12 2 0 0 0 0 18 26 2 0 0 0 0 15 13 1 0 0 0 0 5 6 2 0 0 0 0 13 27 1 0 0 0 0 1 13 1 0 0 0 0 27 28 2 0 0 0 0 1 4 1 0 0 0 0 28 29 1 0 0 0 0 29 14 2 0 0 0 0 6 7 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 30 31 2 0 0 0 0 31 27 1 0 0 0 0 2 6 1 0 0 0 0 14 32 1 0 0 0 0 7 8 2 0 0 0 0 32 33 1 0 0 0 0 5 3 1 0 0 0 0 32 34 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6051 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 15 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.000000000000000e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.055517327849831e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.055517327849831e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.301029995663981e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC2=C(C(OC3=C2C=CC=C3)=O)C(C5=CC=C(N(C)C)C=C5)C1=C(O)C(C=CC=C4)=C4OC1=O $DTYPE ROOT:EST_LOGKOW $DATUM 3.740000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.710000000000000e+000 $MFMT $MIREG 6052 -ISIS- 12110212392D 34 38 0 0 0 0 0 0 0 0999 V2000 7.2317 -4.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -5.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9287 -3.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2267 -4.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6304 -4.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6243 -4.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3203 -5.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0188 -4.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0210 -4.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3285 -3.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9243 -6.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -3.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -5.3292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1250 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 -4.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -5.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 -3.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -4.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 -4.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 -4.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -5.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -4.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 -4.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -3.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 -6.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7631 -3.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 -6.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -7.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -7.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 -6.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1209 -8.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8208 -8.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 -8.9631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 19 17 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 19 20 2 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 2 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 16 25 1 0 0 0 0 4 12 2 0 0 0 0 18 26 2 0 0 0 0 15 13 1 0 0 0 0 5 6 2 0 0 0 0 13 27 1 0 0 0 0 1 13 1 0 0 0 0 27 28 2 0 0 0 0 1 4 1 0 0 0 0 28 29 1 0 0 0 0 29 14 2 0 0 0 0 6 7 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 30 31 2 0 0 0 0 31 27 1 0 0 0 0 2 6 1 0 0 0 0 14 32 1 0 0 0 0 7 8 2 0 0 0 0 32 33 2 0 0 0 0 5 3 1 0 0 0 0 32 34 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6052 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 16 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.236572006437063e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.301029995663981e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.619788758288394e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.920818753952375e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC2=C(C(OC3=C2C=CC=C3)=O)C(C5=CC=C(N(=O)=O)C=C5)C1=C(O)C(C=CC=C4)=C4OC1=O $DTYPE ROOT:EST_LOGKOW $DATUM 3.380000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.806000000000000e+000 $MFMT $MIREG 6053 -ISIS- 12110212392D 34 38 0 0 0 0 0 0 0 0999 V2000 7.2317 -4.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -5.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9287 -3.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2267 -4.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6304 -4.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6243 -4.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3203 -5.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0188 -4.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0210 -4.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3285 -3.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9243 -6.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -3.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -5.3292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1250 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 -4.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -5.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 -3.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -4.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 -4.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 -4.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -5.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -4.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 -4.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -3.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 -6.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7631 -3.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 -6.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -7.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -7.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 -6.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1209 -8.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 -8.9631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8208 -8.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 19 17 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 19 20 2 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 2 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 16 25 1 0 0 0 0 4 12 2 0 0 0 0 18 26 2 0 0 0 0 15 13 1 0 0 0 0 5 6 2 0 0 0 0 13 27 1 0 0 0 0 1 13 1 0 0 0 0 27 28 2 0 0 0 0 1 4 1 0 0 0 0 28 29 1 0 0 0 0 29 14 2 0 0 0 0 6 7 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 30 31 2 0 0 0 0 31 27 1 0 0 0 0 2 6 1 0 0 0 0 14 32 1 0 0 0 0 7 8 2 0 0 0 0 32 33 1 0 0 0 0 5 3 1 0 0 0 0 32 34 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6053 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 17 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.180456064458131e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.318758762624412e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.267606240177031e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.309803919971486e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC2=C(C(OC3=C2C=CC=C3)=O)C(C5=CC=C(C(O)=O)C=C5)C1=C(O)C(C=CC=C4)=C4OC1=O $DTYPE ROOT:EST_LOGKOW $DATUM 3.440000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.463000000000000e+000 $MFMT $MIREG 6054 -ISIS- 12110212392D 30 34 0 0 0 0 0 0 0 0999 V2000 7.2317 -5.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -6.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9287 -4.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2267 -4.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6304 -4.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6243 -5.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3203 -6.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0188 -5.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0210 -4.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3285 -4.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9243 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -4.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -6.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0558 -5.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -6.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 -4.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -4.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 -4.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 -5.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -6.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -5.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 -4.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -4.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7631 -4.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -6.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -7.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 -8.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -8.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7926 -7.4795 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 18 16 1 0 0 0 0 16 17 1 0 0 0 0 5 3 1 0 0 0 0 8 9 1 0 0 0 0 18 19 2 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 10 5 1 0 0 0 0 21 22 1 0 0 0 0 1 2 2 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 2 11 1 0 0 0 0 15 24 1 0 0 0 0 17 25 2 0 0 0 0 14 13 1 0 0 0 0 4 12 2 0 0 0 0 13 26 1 0 0 0 0 26 27 2 0 0 0 0 5 6 2 0 0 0 0 1 13 1 0 0 0 0 1 4 1 0 0 0 0 14 15 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 26 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6054 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 18 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.958607314841775e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.000000000000000e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.826813731587726e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 3.829738284605043e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC2=C(C(OC3=C2C=CC=C3)=O)C(C5=CC=CS5)C1=C(O)C(C=CC=C4)=C4OC1=O $DTYPE ROOT:EST_LOGKOW $DATUM 3.380000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.135000000000000e+000 $MFMT $MIREG 6055 -ISIS- 12110212392D 30 34 0 0 0 0 0 0 0 0999 V2000 7.2317 -5.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -6.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9287 -4.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2267 -4.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6304 -4.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6243 -5.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3203 -6.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0188 -5.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0210 -4.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3285 -4.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9243 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -4.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -6.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0558 -5.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -6.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 -4.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -4.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 -4.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 -5.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -6.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -5.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 -4.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -4.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7631 -4.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -6.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -7.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 -8.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -8.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7926 -7.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 18 16 1 0 0 0 0 16 17 1 0 0 0 0 5 3 1 0 0 0 0 8 9 1 0 0 0 0 18 19 2 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 10 5 1 0 0 0 0 21 22 1 0 0 0 0 1 2 2 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 2 11 1 0 0 0 0 15 24 1 0 0 0 0 17 25 2 0 0 0 0 14 13 1 0 0 0 0 4 12 2 0 0 0 0 13 26 1 0 0 0 0 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ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.876148359032914e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 3.950781977329819e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC2=C(C(OC3=C2C=CC=C3)=O)C(C5=CC=CO5)C1=C(O)C(C=CC=C4)=C4OC1=O $DTYPE ROOT:EST_LOGKOW $DATUM 2.930000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -4.633000000000000e+000 $MFMT $MIREG 6056 -ISIS- 12110212392D 35 40 0 0 0 0 0 0 0 0999 V2000 7.2317 -4.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9287 -3.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2267 -4.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6304 -4.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6243 -4.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3203 -5.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0188 -5.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0210 -4.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3285 -3.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9243 -6.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -3.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -5.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0558 -4.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 -3.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -4.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 -4.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 -4.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -5.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -5.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 -4.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -3.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 -6.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7631 -3.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 -6.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -7.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 -6.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -7.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1268 -7.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1258 -8.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8307 -9.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5340 -8.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5314 -7.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18 16 1 0 0 0 0 16 17 1 0 0 0 0 5 3 1 0 0 0 0 8 9 1 0 0 0 0 18 19 2 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 10 5 1 0 0 0 0 21 22 1 0 0 0 0 1 2 2 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 2 11 1 0 0 0 0 15 24 1 0 0 0 0 17 25 2 0 0 0 0 14 13 1 0 0 0 0 4 12 2 0 0 0 0 13 26 1 0 0 0 0 5 6 2 0 0 0 0 26 27 2 0 0 0 0 1 13 1 0 0 0 0 27 28 1 0 0 0 0 28 31 2 0 0 0 0 1 4 1 0 0 0 0 30 29 2 0 0 0 0 29 26 1 0 0 0 0 14 15 2 0 0 0 0 6 7 1 0 0 0 0 30 31 1 0 0 0 0 2 6 1 0 0 0 0 31 32 1 0 0 0 0 7 8 2 0 0 0 0 32 33 2 0 0 0 0 14 17 1 0 0 0 0 33 34 1 0 0 0 0 15 19 1 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6056 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 20 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.397940008672038e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.537602002101044e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.638272163982407e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.853871964321762e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC1=C(C(OC2=C1C=CC=C2)=O)C(C5=CN=C(C=CC=C6)C6=C5)C(C(OC4=C3C=CC=C4)=O)=C3+ O $DTYPE ROOT:EST_LOGKOW $DATUM 3.710000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.744000000000000e+000 $MFMT $MIREG 6057 -ISIS- 12110212392D 35 40 0 0 0 0 0 0 0 0999 V2000 7.2317 -4.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9287 -3.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2267 -4.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6304 -4.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6243 -4.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3203 -5.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0188 -5.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0210 -4.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3285 -3.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9243 -6.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -3.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -5.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0558 -4.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 -3.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -4.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 -4.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 -4.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -5.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -5.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 -4.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -3.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 -6.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7631 -3.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 -6.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -7.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 -6.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -7.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1268 -7.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1258 -8.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8307 -9.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5340 -8.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5314 -7.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18 16 1 0 0 0 0 16 17 1 0 0 0 0 5 3 1 0 0 0 0 8 9 1 0 0 0 0 18 19 2 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 10 5 1 0 0 0 0 21 22 1 0 0 0 0 1 2 2 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 2 11 1 0 0 0 0 15 24 1 0 0 0 0 17 25 2 0 0 0 0 14 13 1 0 0 0 0 4 12 2 0 0 0 0 13 26 1 0 0 0 0 5 6 2 0 0 0 0 26 27 2 0 0 0 0 1 13 1 0 0 0 0 27 28 1 0 0 0 0 28 31 2 0 0 0 0 1 4 1 0 0 0 0 30 29 2 0 0 0 0 29 26 1 0 0 0 0 14 15 2 0 0 0 0 6 7 1 0 0 0 0 30 31 1 0 0 0 0 2 6 1 0 0 0 0 31 32 1 0 0 0 0 7 8 2 0 0 0 0 32 33 2 0 0 0 0 14 17 1 0 0 0 0 33 34 1 0 0 0 0 15 19 1 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6057 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 21 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.698970004336019e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.721246399047171e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.795880017344075e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.045757490560675e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC1=C(C(OC2=C1C=CC=C2)=O)C(C5=CC=C(C=CC=C6)C6=C5)C(C(OC4=C3C=CC=C4)=O)=C3+ O $DTYPE ROOT:EST_LOGKOW $DATUM 4.730000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -6.613000000000000e+000 $MFMT $MIREG 6058 -ISIS- 12110212392D 37 42 0 0 0 0 0 0 0 0999 V2000 7.2359 -4.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9343 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9370 -3.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2308 -3.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6429 -3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6368 -4.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3328 -4.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0397 -4.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0418 -3.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3410 -3.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9327 -5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 -3.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -4.7833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0516 -4.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3532 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 -3.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -3.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 -3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 -4.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 -4.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -4.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -3.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 -3.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 -5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -3.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -5.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 -5.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -6.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 -5.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -6.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1268 -7.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1258 -8.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4187 -8.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4173 -9.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1214 -9.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8325 -9.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8303 -8.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 8 9 1 0 0 0 0 18 19 2 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 10 5 1 0 0 0 0 21 22 1 0 0 0 0 1 2 2 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 2 11 1 0 0 0 0 15 24 1 0 0 0 0 17 25 2 0 0 0 0 14 13 1 0 0 0 0 4 12 2 0 0 0 0 13 26 1 0 0 0 0 5 6 2 0 0 0 0 26 27 2 0 0 0 0 1 13 1 0 0 0 0 27 28 1 0 0 0 0 28 31 2 0 0 0 0 1 4 1 0 0 0 0 30 29 2 0 0 0 0 29 26 1 0 0 0 0 14 15 2 0 0 0 0 6 7 1 0 0 0 0 30 31 1 0 0 0 0 2 6 1 0 0 0 0 31 32 1 0 0 0 0 7 8 2 0 0 0 0 32 33 2 0 0 0 0 14 17 1 0 0 0 0 33 34 1 0 0 0 0 15 19 1 0 0 0 0 34 35 2 0 0 0 0 18 16 1 0 0 0 0 35 36 1 0 0 0 0 16 17 1 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6058 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 22 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.795880017344075e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.853871964321762e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.552841968657781e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.886056647693163e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC1=C(C(OC2=C1C=CC=C2)=O)C(C5=CC=C(C6=CC=CC=C6)C=C5)C(C(OC4=C3C=CC=C4)=O)+ =C3O $DTYPE ROOT:EST_LOGKOW $DATUM 5.320000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -7.305000000000000e+000 $MFMT $MIREG 6059 -ISIS- 12110212392D 38 44 0 0 0 0 0 0 0 0999 V2000 7.2359 -4.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9343 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9370 -3.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2308 -3.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6429 -3.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6368 -4.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3328 -4.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0397 -4.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0418 -3.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3410 -3.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9327 -5.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 -3.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -4.8625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0516 -4.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3532 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 -3.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -3.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 -3.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 -4.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 -4.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -4.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -3.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 -3.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 -5.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -3.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -5.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 -6.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -6.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 -6.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 -6.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1268 -7.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4401 -7.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1078 -8.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2951 -8.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8149 -8.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 -9.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9539 -9.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4306 -8.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 18 19 2 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 10 5 1 0 0 0 0 21 22 1 0 0 0 0 1 2 2 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 2 11 1 0 0 0 0 15 24 1 0 0 0 0 17 25 2 0 0 0 0 14 13 1 0 0 0 0 4 12 2 0 0 0 0 13 26 1 0 0 0 0 5 6 2 0 0 0 0 26 27 2 0 0 0 0 1 13 1 0 0 0 0 27 28 1 0 0 0 0 28 31 2 0 0 0 0 1 4 1 0 0 0 0 30 29 2 0 0 0 0 29 26 1 0 0 0 0 30 31 1 0 0 0 0 14 15 2 0 0 0 0 6 7 1 0 0 0 0 2 6 1 0 0 0 0 31 34 1 0 0 0 0 33 32 1 0 0 0 0 32 30 1 0 0 0 0 7 8 2 0 0 0 0 14 17 1 0 0 0 0 33 34 2 0 0 0 0 15 19 1 0 0 0 0 34 35 1 0 0 0 0 18 16 1 0 0 0 0 35 36 2 0 0 0 0 16 17 1 0 0 0 0 36 37 1 0 0 0 0 5 3 1 0 0 0 0 37 38 2 0 0 0 0 38 33 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6059 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 23 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.958607314841775e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.000000000000000e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 5.022276394711152e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.107905397309519e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC1=C(C(OC2=C1C=CC=C2)=O)C(C5=CC=C6C(CC7=C6C=CC=C7)=C5)C(C(OC4=C3C=CC=C4)+ =O)=C3O $DTYPE ROOT:EST_LOGKOW $DATUM 5.580000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -8.723000000000001e+000 $MFMT $MIREG 6060 -ISIS- 12110212392D 39 44 0 0 0 0 0 0 0 0999 V2000 7.2359 -3.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9343 -4.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9370 -2.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2308 -2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6429 -2.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6368 -3.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3328 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0397 -3.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0418 -2.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3410 -2.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9327 -4.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 -2.5536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -4.1750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0516 -3.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3532 -4.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 -2.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 -2.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 -3.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -3.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -2.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 -2.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 -4.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -2.5536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -4.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 -5.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -6.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 -5.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 -6.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1268 -6.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1228 -7.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8270 -7.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8229 -8.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 -9.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1082 -9.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8128 -10.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5192 -9.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 -9.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18 19 2 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 10 5 1 0 0 0 0 21 22 1 0 0 0 0 1 2 2 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 2 11 1 0 0 0 0 15 24 1 0 0 0 0 17 25 2 0 0 0 0 14 13 1 0 0 0 0 4 12 2 0 0 0 0 13 26 1 0 0 0 0 5 6 2 0 0 0 0 26 27 2 0 0 0 0 1 13 1 0 0 0 0 27 28 1 0 0 0 0 28 31 2 0 0 0 0 1 4 1 0 0 0 0 30 29 2 0 0 0 0 29 26 1 0 0 0 0 30 31 1 0 0 0 0 14 15 2 0 0 0 0 6 7 1 0 0 0 0 2 6 1 0 0 0 0 31 32 1 0 0 0 0 7 8 2 0 0 0 0 32 33 2 0 0 0 0 14 17 1 0 0 0 0 33 34 1 0 0 0 0 15 19 1 0 0 0 0 34 35 2 0 0 0 0 18 16 1 0 0 0 0 35 36 1 0 0 0 0 16 17 1 0 0 0 0 36 37 2 0 0 0 0 5 3 1 0 0 0 0 37 38 1 0 0 0 0 8 9 1 0 0 0 0 38 39 2 0 0 0 0 39 34 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6060 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 24 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 5.036212172654444e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.259637310505756e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 5.022276394711152e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.431798275933005e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC1=C(C(OC2=C1C=CC=C2)=O)C(C5=CC=C(\C=C\C6=CC=CC=C6)C=C5)C(C(OC4=C3C=CC=C+ 4)=O)=C3O $DTYPE ROOT:EST_LOGKOW $DATUM 6.090000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -8.150000000000000e+000 $MFMT $MIREG 6061 -ISIS- 12110212392D 39 44 0 0 0 0 0 0 0 0999 V2000 7.2359 -3.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9343 -4.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9370 -2.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2308 -2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6429 -2.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6368 -3.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3328 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0397 -3.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0418 -2.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3410 -2.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9327 -4.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 -2.5536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -4.1750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0516 -3.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3532 -4.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 -2.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 -2.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 -3.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -3.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -2.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 -2.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 -4.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -2.5536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -4.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 -5.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -6.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 -5.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 -6.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1268 -6.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1228 -7.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8270 -7.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8229 -8.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 -9.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1082 -9.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8128 -10.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5192 -9.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 -9.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18 19 2 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 10 5 1 0 0 0 0 21 22 1 0 0 0 0 1 2 2 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 2 11 1 0 0 0 0 15 24 1 0 0 0 0 17 25 2 0 0 0 0 14 13 1 0 0 0 0 4 12 2 0 0 0 0 13 26 1 0 0 0 0 5 6 2 0 0 0 0 26 27 2 0 0 0 0 1 13 1 0 0 0 0 27 28 1 0 0 0 0 28 31 2 0 0 0 0 1 4 1 0 0 0 0 30 29 2 0 0 0 0 29 26 1 0 0 0 0 30 31 1 0 0 0 0 14 15 2 0 0 0 0 6 7 1 0 0 0 0 2 6 1 0 0 0 0 31 32 1 0 0 0 0 7 8 2 0 0 0 0 32 33 1 0 0 0 0 14 17 1 0 0 0 0 33 34 1 0 0 0 0 15 19 1 0 0 0 0 34 35 2 0 0 0 0 18 16 1 0 0 0 0 35 36 1 0 0 0 0 16 17 1 0 0 0 0 36 37 2 0 0 0 0 5 3 1 0 0 0 0 37 38 1 0 0 0 0 8 9 1 0 0 0 0 38 39 2 0 0 0 0 39 34 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6061 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 25 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.721246399047171e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.070581074285707e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.619788758288394e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.853871964321762e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC1=C(C(OC2=C1C=CC=C2)=O)C(C5=CC=C(OCC6=CC=CC=C6)C=C5)C(C(OC4=C3C=CC=C4)=+ O)=C3O $DTYPE ROOT:EST_LOGKOW $DATUM 5.350000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -7.544000000000000e+000 $MFMT $MIREG 6062 -ISIS- 12110212392D 47 53 0 0 0 0 0 0 0 0999 V2000 7.2359 -4.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9343 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9370 -3.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2308 -3.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6429 -3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6368 -4.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3328 -4.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0397 -4.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0418 -3.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3410 -3.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9327 -5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 -3.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -4.7833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0516 -4.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3532 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 -3.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -3.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 -3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 -4.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 -4.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -4.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -3.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 -3.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 -5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -3.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -5.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 -5.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -6.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 -5.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 -6.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1268 -7.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7183 -7.2107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5397 -7.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 -8.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0096 -8.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5379 -8.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2390 -8.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3092 -8.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -8.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 -9.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3054 -9.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0103 -9.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2329 -9.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9373 -9.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6412 -9.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6403 -8.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9395 -8.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 2 11 1 0 0 0 0 15 24 1 0 0 0 0 17 25 2 0 0 0 0 14 13 1 0 0 0 0 4 12 2 0 0 0 0 13 26 1 0 0 0 0 5 6 2 0 0 0 0 26 27 2 0 0 0 0 1 13 1 0 0 0 0 27 28 1 0 0 0 0 28 31 2 0 0 0 0 1 4 1 0 0 0 0 30 29 2 0 0 0 0 29 26 1 0 0 0 0 30 31 1 0 0 0 0 14 15 2 0 0 0 0 6 7 1 0 0 0 0 2 6 1 0 0 0 0 28 32 1 0 0 0 0 7 8 2 0 0 0 0 30 33 1 0 0 0 0 14 17 1 0 0 0 0 32 34 1 0 0 0 0 15 19 1 0 0 0 0 34 35 1 0 0 0 0 18 16 1 0 0 0 0 33 36 1 0 0 0 0 16 17 1 0 0 0 0 36 37 1 0 0 0 0 5 3 1 0 0 0 0 35 38 2 0 0 0 0 8 9 1 0 0 0 0 38 39 1 0 0 0 0 18 19 2 0 0 0 0 39 40 2 0 0 0 0 3 4 1 0 0 0 0 40 41 1 0 0 0 0 19 20 1 0 0 0 0 41 42 2 0 0 0 0 42 35 1 0 0 0 0 9 10 2 0 0 0 0 37 43 2 0 0 0 0 20 21 2 0 0 0 0 43 44 1 0 0 0 0 10 5 1 0 0 0 0 44 45 2 0 0 0 0 21 22 1 0 0 0 0 45 46 1 0 0 0 0 1 2 2 0 0 0 0 46 47 2 0 0 0 0 47 37 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6062 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 26 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.958607314841775e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.096910013008056e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.920818753952375e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.431798275933005e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC1=C(C(OC2=C1C=CC=C2)=O)C(C5=CC(OCC6=CC=CC=C6)=CC(OCC7=CC=CC=C7)=C5)C(C(+ OC4=C3C=CC=C4)=O)=C3O $DTYPE ROOT:EST_LOGKOW $DATUM 7.130000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -9.845000000000001e+000 $MFMT $MIREG 6063 -ISIS- 12110212392D 13 14 0 0 0 0 0 0 0 0999 V2000 7.0067 -2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7218 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7245 -1.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0017 -2.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4429 -2.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4368 -2.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1495 -3.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8688 -2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8710 -2.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1576 -1.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7202 -4.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2827 -1.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5905 -1.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 6 7 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 5 3 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 4 12 2 0 0 0 0 5 6 2 0 0 0 0 9 13 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6063 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 28 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 3.522878745280337e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.522878745280337e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 3.522878745280337e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 3.488116639021126e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.488116639021126e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 3.488116639021126e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC1=CC(OC2=C1C=CC(O)=C2)=O $DTYPE ROOT:EST_LOGKOW $DATUM 1.500000000000000e-001 $DTYPE ROOT:EST_LOGWSOL $DATUM -4.700000000000000e-002 $MFMT $MIREG 6064 -ISIS- 12110212392D 27 30 0 0 0 0 0 0 0 0999 V2000 0.5474 0.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1426 0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1453 1.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 1.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 1.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 0.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2293 1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5368 1.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 -0.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 1.9380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 1.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 0.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6651 0.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 1.9324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0554 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0493 0.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7412 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4397 0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 1.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 -0.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9619 1.9339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1405 1.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 13 1 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 6 7 1 0 0 0 0 15 16 2 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 5 3 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 19 17 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 19 20 2 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 2 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 16 25 1 0 0 0 0 4 12 2 0 0 0 0 18 26 2 0 0 0 0 5 6 2 0 0 0 0 23 27 1 0 0 0 0 15 14 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6064 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 29 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.334419008982047e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.153044674980176e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.651695136951839e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.347753658996677e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.187755303199631e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.603800652904264e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC1=C(CC3=C(O)C(C=CC(O)=C4)=C4OC3=O)C(OC2=C1C=CC(O)=C2)=O $DTYPE ROOT:EST_LOGKOW $DATUM 9.600000000000000e-001 $DTYPE ROOT:EST_LOGWSOL $DATUM -2.127000000000000e+000 $MFMT $MIREG 6065 -ISIS- 12110212392D 33 37 0 0 0 0 0 0 0 0999 V2000 4.6599 -5.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9657 -5.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 -4.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 -4.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2613 -4.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 -5.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -5.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 -5.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -4.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 -4.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 -6.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3673 -4.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 -4.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7241 -5.9938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7859 -5.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4801 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4828 -4.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7808 -4.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1845 -4.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1784 -5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8745 -5.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5730 -5.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5751 -4.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8826 -4.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4785 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0785 -4.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2780 -4.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7240 -6.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0219 -7.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0214 -8.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 -8.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4283 -8.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4253 -7.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 5 3 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 19 17 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 19 20 2 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 2 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 16 25 1 0 0 0 0 4 12 2 0 0 0 0 18 26 2 0 0 0 0 5 6 2 0 0 0 0 23 27 1 0 0 0 0 15 14 1 0 0 0 0 9 13 1 0 0 0 0 14 28 1 0 0 0 0 1 4 1 0 0 0 0 28 29 2 0 0 0 0 1 14 1 0 0 0 0 29 30 1 0 0 0 0 6 7 1 0 0 0 0 30 31 2 0 0 0 0 15 16 2 0 0 0 0 31 32 1 0 0 0 0 2 6 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6065 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 30 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.764471553092451e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.546681659952962e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.221848749616356e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.653647025549361e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.497572880015568e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.899629454882437e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC1=C(C(C5=CC=CC=C5)C3=C(O)C(C=CC(O)=C4)=C4OC3=O)C(OC2=C1C=CC(O)=C2)=O $DTYPE ROOT:EST_LOGKOW $DATUM 2.600000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -4.077000000000000e+000 $MFMT $MIREG 6066 -ISIS- 12110212392D 60 68 0 0 0 0 0 0 0 0999 V2000 3.9474 -8.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 -8.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2505 -9.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9525 -9.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 -9.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 -8.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 -8.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 -8.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 -9.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -9.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 -7.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -9.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4553 -9.6734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 -8.0104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0734 -8.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7676 -8.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7703 -9.6782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0683 -9.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4720 -9.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4659 -8.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1620 -8.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8605 -8.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8626 -9.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1701 -9.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7660 -7.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -9.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5655 -9.6693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9474 -4.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 -4.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2505 -3.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9525 -3.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 -3.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 -4.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 -4.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 -4.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 -3.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -3.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 -5.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -3.1036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4553 -3.1141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 -4.7771 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0734 -4.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7676 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7703 -3.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0683 -3.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4720 -3.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4659 -4.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1620 -4.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8605 -4.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8626 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1701 -3.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7660 -5.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -3.1078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5655 -3.1182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 -5.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 -5.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3089 -6.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0113 -7.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7128 -5.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 6 7 1 0 0 0 0 28 31 1 0 0 0 0 29 33 1 0 0 0 0 32 30 1 0 0 0 0 30 31 1 0 0 0 0 15 16 2 0 0 0 0 2 6 1 0 0 0 0 32 33 2 0 0 0 0 7 8 2 0 0 0 0 33 34 1 0 0 0 0 5 3 1 0 0 0 0 34 35 2 0 0 0 0 15 18 1 0 0 0 0 35 36 1 0 0 0 0 16 20 1 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 19 17 1 0 0 0 0 29 38 1 0 0 0 0 17 18 1 0 0 0 0 31 39 2 0 0 0 0 8 9 1 0 0 0 0 36 40 1 0 0 0 0 3 4 1 0 0 0 0 28 41 1 0 0 0 0 19 20 2 0 0 0 0 42 43 2 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 42 45 1 0 0 0 0 43 47 1 0 0 0 0 46 44 1 0 0 0 0 44 45 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 46 47 2 0 0 0 0 22 23 1 0 0 0 0 47 48 1 0 0 0 0 2 11 1 0 0 0 0 48 49 2 0 0 0 0 23 24 2 0 0 0 0 49 50 1 0 0 0 0 24 19 1 0 0 0 0 50 51 2 0 0 0 0 51 46 1 0 0 0 0 43 52 1 0 0 0 0 16 25 1 0 0 0 0 45 53 2 0 0 0 0 4 12 2 0 0 0 0 50 54 1 0 0 0 0 42 41 1 0 0 0 0 18 26 2 0 0 0 0 41 55 1 0 0 0 0 5 6 2 0 0 0 0 55 56 2 0 0 0 0 23 27 1 0 0 0 0 56 57 1 0 0 0 0 15 14 1 0 0 0 0 57 58 2 0 0 0 0 9 13 1 0 0 0 0 58 59 1 0 0 0 0 28 29 2 0 0 0 0 59 60 2 0 0 0 0 60 55 1 0 0 0 0 58 14 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6066 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 31 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 6.431798275933005e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 6.327902142064283e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 6.568636235841012e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 6.481486060122112e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 6.200659450546418e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 7.522878745280337e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC1=C(C(C(C=C9)=CC=C9C(C7=C(O)C(C=CC(O)=C8)=C8OC7=O)C5=C(O)C(C=CC(O)=C6)=+ C6OC5=O)C3=C(O)C(C=CC(O)=C4)=C4OC3=O)C(OC2=C1C=CC(O)=C2)=O $DTYPE ROOT:EST_LOGKOW $DATUM 2.790000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -6.912000000000000e+000 $MFMT $MIREG 6067 -ISIS- 12110212392D 33 37 0 0 0 0 0 0 0 0999 V2000 4.6599 -5.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9657 -5.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 -4.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 -4.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2613 -4.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 -5.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -5.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 -5.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -4.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 -4.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 -6.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3673 -4.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 -4.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7241 -5.9938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7859 -5.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4801 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4828 -4.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7808 -4.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1845 -4.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1784 -5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8745 -5.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5730 -5.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5751 -4.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8826 -4.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4785 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0785 -4.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2780 -4.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7240 -6.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0219 -7.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0214 -8.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 -8.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4283 -8.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4253 -7.2022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 5 3 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 19 17 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 19 20 2 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 2 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 16 25 1 0 0 0 0 4 12 2 0 0 0 0 18 26 2 0 0 0 0 5 6 2 0 0 0 0 23 27 1 0 0 0 0 15 14 1 0 0 0 0 9 13 1 0 0 0 0 14 28 1 0 0 0 0 1 4 1 0 0 0 0 28 29 2 0 0 0 0 1 14 1 0 0 0 0 29 30 1 0 0 0 0 6 7 1 0 0 0 0 30 31 2 0 0 0 0 15 16 2 0 0 0 0 31 32 1 0 0 0 0 2 6 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6067 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 32 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.026872146400302e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.075720713938118e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.154901959985743e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.309803919971486e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC1=C(C(C5=CC=CC=N5)C3=C(O)C(C=CC(O)=C4)=C4OC3=O)C(OC2=C1C=CC(O)=C2)=O $DTYPE ROOT:EST_LOGKOW $DATUM 1.410000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -1.769000000000000e+000 $MFMT $MIREG 6068 -ISIS- 12110212392D 33 37 0 0 0 0 0 0 0 0999 V2000 4.6599 -5.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9657 -5.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 -4.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 -4.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2613 -4.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 -5.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -5.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 -5.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -4.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 -4.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 -6.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3673 -4.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 -4.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7241 -5.9938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7859 -5.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4801 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4828 -4.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7808 -4.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1845 -4.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1784 -5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8745 -5.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5730 -5.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5751 -4.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8826 -4.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4785 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0785 -4.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2780 -4.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7240 -6.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0219 -7.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0214 -8.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 -8.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4283 -8.0084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4253 -7.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 5 3 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 19 17 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 19 20 2 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 2 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 16 25 1 0 0 0 0 4 12 2 0 0 0 0 18 26 2 0 0 0 0 5 6 2 0 0 0 0 23 27 1 0 0 0 0 15 14 1 0 0 0 0 9 13 1 0 0 0 0 14 28 1 0 0 0 0 1 4 1 0 0 0 0 28 29 2 0 0 0 0 1 14 1 0 0 0 0 29 30 1 0 0 0 0 6 7 1 0 0 0 0 30 31 2 0 0 0 0 15 16 2 0 0 0 0 31 32 1 0 0 0 0 2 6 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6068 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 33 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.935542010773081e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.207608310501746e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.013228265733755e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.602059991327963e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC1=C(C(C5=CC=CN=C5)C3=C(O)C(C=CC(O)=C4)=C4OC3=O)C(OC2=C1C=CC(O)=C2)=O $DTYPE ROOT:EST_LOGKOW $DATUM 1.410000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -1.769000000000000e+000 $MFMT $MIREG 6069 -ISIS- 12110212392D 37 42 0 0 0 0 0 0 0 0999 V2000 4.8016 -4.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 -3.7551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 -4.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3946 -4.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -4.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 -5.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 -4.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 -4.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 -3.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 -6.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 -3.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -3.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8700 -5.4355 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9359 -4.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6385 -5.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6412 -3.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9308 -4.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3429 -4.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 -4.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0328 -5.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7397 -4.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7418 -4.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0410 -3.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6368 -6.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2285 -3.7578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4447 -3.7682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8698 -6.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 -6.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 -7.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5711 -6.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 -7.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8707 -7.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 -8.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5774 -9.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2858 -8.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2802 -7.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 17 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 19 20 2 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 2 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 16 25 1 0 0 0 0 4 12 2 0 0 0 0 18 26 2 0 0 0 0 5 6 2 0 0 0 0 23 27 1 0 0 0 0 15 14 1 0 0 0 0 9 13 1 0 0 0 0 14 28 1 0 0 0 0 1 4 1 0 0 0 0 28 29 2 0 0 0 0 1 14 1 0 0 0 0 29 30 1 0 0 0 0 30 33 2 0 0 0 0 6 7 1 0 0 0 0 32 31 2 0 0 0 0 31 28 1 0 0 0 0 15 16 2 0 0 0 0 2 6 1 0 0 0 0 32 33 1 0 0 0 0 7 8 2 0 0 0 0 33 34 1 0 0 0 0 5 3 1 0 0 0 0 34 35 2 0 0 0 0 15 18 1 0 0 0 0 35 36 1 0 0 0 0 16 20 1 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6069 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 34 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 5.376750709602099e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 5.306273051076353e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.460923901207224e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 5.449771646944906e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 5.323306390375134e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.628932137728264e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC1=C(C(C5=CC=C(C=CC=C6)C6=C5)C(C(OC4=C3C=CC(O)=C4)=O)=C3O)C(OC2=C1C=CC(O+ )=C2)=O $DTYPE ROOT:EST_LOGKOW $DATUM 3.770000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.446000000000000e+000 $MFMT $MIREG 6070 -ISIS- 12110212392D 41 46 0 0 0 0 0 0 0 0999 V2000 4.8016 -3.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 -2.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 -2.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3946 -2.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 -4.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 -3.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 -2.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 -2.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 -4.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 -2.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -2.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8700 -4.2146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9359 -3.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6385 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6412 -2.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9308 -2.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3429 -2.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 -3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0328 -4.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7397 -3.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7418 -2.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0410 -2.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6368 -4.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2285 -2.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4447 -2.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8698 -5.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 -5.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 -6.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5711 -5.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 -6.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8707 -6.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 -7.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5774 -7.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5794 -8.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8775 -9.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8791 -9.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 -10.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -9.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2850 -9.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 20 2 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 2 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 16 25 1 0 0 0 0 4 12 2 0 0 0 0 18 26 2 0 0 0 0 5 6 2 0 0 0 0 23 27 1 0 0 0 0 15 14 1 0 0 0 0 9 13 1 0 0 0 0 14 28 1 0 0 0 0 1 4 1 0 0 0 0 28 29 2 0 0 0 0 1 14 1 0 0 0 0 29 30 1 0 0 0 0 30 33 2 0 0 0 0 6 7 1 0 0 0 0 32 31 2 0 0 0 0 31 28 1 0 0 0 0 15 16 2 0 0 0 0 2 6 1 0 0 0 0 32 33 1 0 0 0 0 7 8 2 0 0 0 0 33 34 1 0 0 0 0 5 3 1 0 0 0 0 34 35 2 0 0 0 0 15 18 1 0 0 0 0 35 36 1 0 0 0 0 16 20 1 0 0 0 0 36 37 2 0 0 0 0 19 17 1 0 0 0 0 37 38 1 0 0 0 0 17 18 1 0 0 0 0 38 39 2 0 0 0 0 8 9 1 0 0 0 0 39 40 1 0 0 0 0 3 4 1 0 0 0 0 40 41 2 0 0 0 0 41 36 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6070 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 35 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 5.154901959985743e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 5.150580586203101e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.159266765388193e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 5.744727494896694e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 5.638272163982407e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.886056647693163e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC1=C(C(C5=CC=C(\C=C\C6=CC=CC=C6)C=C5)C(C(OC4=C3C=CC(O)=C4)=O)=C3O)C(OC2=+ C1C=CC(O)=C2)=O $DTYPE ROOT:EST_LOGKOW $DATUM 5.130000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -6.982000000000000e+000 $MFMT $MIREG 6071 -ISIS- 12110212392D 31 36 0 0 0 0 0 0 0 0999 V2000 4.9802 -5.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -5.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 -4.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -4.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5816 -4.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5877 -5.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 -5.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 -5.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1868 -4.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 -4.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 -6.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6834 -4.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6703 -4.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9642 -5.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3679 -5.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3618 -5.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0578 -6.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7605 -5.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7626 -5.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0660 -4.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2660 -4.6203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6675 -6.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9722 -5.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2791 -6.2241 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.6657 -7.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9622 -7.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2726 -7.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5723 -7.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5647 -8.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2632 -8.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9564 -8.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 2 6 1 0 0 0 0 15 16 2 0 0 0 0 7 8 2 0 0 0 0 16 17 1 0 0 0 0 5 3 1 0 0 0 0 17 18 2 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 3 4 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 9 10 2 0 0 0 0 14 21 2 0 0 0 0 22 23 2 0 0 0 0 10 5 1 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 26 25 1 0 0 0 0 4 12 2 0 0 0 0 5 6 2 0 0 0 0 26 27 2 0 0 0 0 1 4 1 0 0 0 0 27 28 1 0 0 0 0 23 14 1 0 0 0 0 28 29 2 0 0 0 0 22 16 1 0 0 0 0 29 30 1 0 0 0 0 15 13 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 24 1 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6071 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 36 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.896196279044043e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 3.917214629683550e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.787812395596042e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 3.913640169325252e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC1=C(C3C(C(OC6=C5C=CC=C6)=O)=C5OC4=C3C=CC=C4)C(OC2=C1C=CC=C2)=O $DTYPE ROOT:EST_LOGKOW $DATUM 3.230000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -4.948000000000000e+000 $MFMT $MIREG 6072 -ISIS- 12110212392D 36 42 0 0 0 0 0 0 0 0999 V2000 4.9654 -4.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 -5.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2642 -3.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9704 -4.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -4.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5728 -4.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 -5.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 -4.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 -4.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 -3.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2686 -6.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6685 -3.6255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 -5.5907 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5527 -6.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5516 -7.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9591 -6.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 -6.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8465 -6.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9620 -7.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2572 -8.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2557 -8.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9581 -9.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6678 -8.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6658 -8.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6787 -3.9801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9683 -4.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3762 -4.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3701 -5.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0703 -5.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7772 -5.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7793 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0785 -3.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2702 -3.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6759 -5.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9724 -5.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6740 -6.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17 14 1 0 0 0 0 5 3 1 0 0 0 0 14 18 2 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 19 20 2 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 2 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 4 12 2 0 0 0 0 35 26 1 0 0 0 0 34 28 1 0 0 0 0 27 25 1 0 0 0 0 25 26 1 0 0 0 0 5 6 2 0 0 0 0 1 13 1 0 0 0 0 27 28 2 0 0 0 0 1 4 1 0 0 0 0 28 29 1 0 0 0 0 6 7 1 0 0 0 0 29 30 2 0 0 0 0 14 15 1 0 0 0 0 30 31 1 0 0 0 0 15 20 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 2 6 1 0 0 0 0 26 33 2 0 0 0 0 34 35 2 0 0 0 0 19 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 34 36 1 0 0 0 0 35 13 1 0 0 0 0 13 17 1 0 0 0 0 16 36 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6072 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Milne,G.W.+ A.; Pommier,Y.; Burke,T.R.,Jr., "Coumarin-based inhibitors of HIV integrase", J.+ Med.Chem., 40(2), 1997, 242-249 $DTYPE ROOT:MOLNAME $DATUM 37 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.447331783887806e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.417936637088292e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.478861916295964e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.647817481888637e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.607303046740334e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.692503962086787e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 257 $DTYPE ROOT:SMILES $DATUM OC2=C(C(OC3=C2C=CC=C3)=O)C(C(C(O5)=O)=C7C4=C5C=CC=C4)C1=C(O7)C(C=CC=C6)=C+ 6OC1=O $DTYPE ROOT:EST_LOGKOW $DATUM 2.860000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.133000000000000e+000 $MFMT $MIREG 6783 -ISIS- 12110212392D 18 19 0 0 0 0 0 0 0 0999 V2000 7.7500 -7.8083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.0333 -7.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -5.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3208 -7.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 -6.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -4.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -7.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -7.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -5.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4621 -7.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3333 -8.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1583 -8.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 2 2 0 0 0 0 8 4 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 11 8 2 0 0 0 0 12 14 2 0 0 0 0 13 6 2 0 0 0 0 14 13 1 0 0 0 0 15 8 1 0 0 0 0 5 9 1 0 0 0 0 12 3 1 0 0 0 0 1 16 1 0 0 0 0 2 1 1 0 0 0 0 1 17 2 0 0 0 0 3 5 2 0 0 0 0 1 18 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6783 $DTYPE ROOT:REFERENCE $DATUM Nicklaus,M.C.; Neamati,N.; Hong,H.; Mazumder,A.; Sunder,S.; Chen,J.; Miln+ e,G.W.A.; Pommier,Y., "HIV-1 integrase pharmacophore: discovery of inhibitors th+ rough three-dimensional database searching", J.Med.Chem., 40(6), 1997, 920-929 $DTYPE ROOT:MOLNAME $DATUM 4 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.554395796726403e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.437707135543525e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.714442690992226e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.844663962534938e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.826813731587726e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.863279432843593e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 293 $DTYPE ROOT:SMILES $DATUM O=C(C)NC1=C2C(C=C(S(O)(=O)=O)C=C2)=CC=C1 $DTYPE ROOT:EST_LOGKOW $DATUM -8.800000000000000e-001 $DTYPE ROOT:EST_LOGWSOL $DATUM -2.382000000000000e+000 $MFMT $MIREG 6784 -ISIS- 12110212392D 19 20 0 0 0 0 0 0 0 0999 V2000 7.7500 -7.8083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.0333 -7.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -5.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3208 -7.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 -6.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -4.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -7.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -7.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -5.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4621 -7.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3333 -8.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1583 -8.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8883 -8.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 2 2 0 0 0 0 8 4 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 11 8 2 0 0 0 0 12 14 2 0 0 0 0 13 6 2 0 0 0 0 14 13 1 0 0 0 0 15 8 1 0 0 0 0 5 9 1 0 0 0 0 12 3 1 0 0 0 0 1 16 1 0 0 0 0 2 1 1 0 0 0 0 1 17 2 0 0 0 0 3 5 2 0 0 0 0 1 18 2 0 0 0 0 4 3 1 0 0 0 0 13 19 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6784 $DTYPE ROOT:REFERENCE $DATUM Nicklaus,M.C.; Neamati,N.; Hong,H.; Mazumder,A.; Sunder,S.; Chen,J.; Miln+ e,G.W.A.; Pommier,Y., "HIV-1 integrase pharmacophore: discovery of inhibitors th+ rough three-dimensional database searching", J.Med.Chem., 40(6), 1997, 920-929 $DTYPE ROOT:MOLNAME $DATUM 5 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 5.468521082957745e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 5.376750709602099e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.585026652029182e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 5.568636235841012e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 5.508638306165727e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.638272163982407e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 293 $DTYPE ROOT:SMILES $DATUM O=C(C)NC1=C2C(C=C(S(O)(=O)=O)C=C2)=C(N)C=C1 $DTYPE ROOT:EST_LOGKOW $DATUM -1.800000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -3.018000000000000e+000 $MFMT $MIREG 6785 -ISIS- 12110212392D 23 24 0 0 0 0 0 0 0 0999 V2000 7.7625 -7.8167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.0417 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -5.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -7.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -7.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -6.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 -4.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -7.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4746 -7.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -8.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1708 -8.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 -5.3334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 -7.8287 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7336 -7.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -8.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -8.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 11 8 2 0 0 0 0 12 14 2 0 0 0 0 13 6 2 0 0 0 0 14 13 1 0 0 0 0 15 8 1 0 0 0 0 5 9 1 0 0 0 0 12 3 1 0 0 0 0 1 16 1 0 0 0 0 2 1 1 0 0 0 0 1 17 2 0 0 0 0 3 5 2 0 0 0 0 1 18 2 0 0 0 0 4 3 1 0 0 0 0 9 19 1 0 0 0 0 5 6 1 0 0 0 0 14 20 1 0 0 0 0 6 7 1 0 0 0 0 20 21 1 0 0 0 0 7 2 2 0 0 0 0 20 22 2 0 0 0 0 8 4 1 0 0 0 0 20 23 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6785 $DTYPE ROOT:REFERENCE $DATUM Nicklaus,M.C.; Neamati,N.; Hong,H.; Mazumder,A.; Sunder,S.; Chen,J.; Miln+ e,G.W.A.; Pommier,Y., "HIV-1 integrase pharmacophore: discovery of inhibitors th+ rough three-dimensional database searching", J.Med.Chem., 40(6), 1997, 920-929 $DTYPE ROOT:MOLNAME $DATUM 10 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 6.327902142064283e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 6.309803919971486e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 6.346787486224656e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 6.537602002101044e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 6.481486060122113e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 6.602059991327963e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 293 $DTYPE ROOT:SMILES $DATUM O=C(NC2=C1C(O)=CC(S(O)(=O)=O)=CC1=CC(S(O)(=O)=O)=C2)C $DTYPE ROOT:EST_LOGKOW $DATUM -2.310000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -1.282000000000000e+000 $MFMT $MIREG 6786 -ISIS- 12110212392D 29 31 0 0 0 0 0 0 0 0999 V2000 8.1417 -5.7000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.4167 -5.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -5.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -4.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -4.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -5.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5542 -6.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 -5.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3833 -6.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3125 -5.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -5.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8542 -5.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1500 -4.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -6.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 -5.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4208 -3.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 -7.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -5.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8958 -6.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8958 -4.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 -5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -6.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -4.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3792 -7.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6250 -7.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0375 -7.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7958 -8.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6250 -8.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 4 2 2 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 5 1 0 0 0 0 9 12 2 0 0 0 0 10 7 1 0 0 0 0 11 1 1 0 0 0 0 12 22 1 0 0 0 0 13 1 2 0 0 0 0 14 1 2 0 0 0 0 15 6 2 0 0 0 0 16 10 2 0 0 0 0 17 4 1 0 0 0 0 18 10 1 0 0 0 0 19 8 1 0 0 0 0 20 11 2 0 0 0 0 21 11 1 0 0 0 0 22 24 1 0 0 0 0 23 20 1 0 0 0 0 24 21 2 0 0 0 0 25 18 2 0 0 0 0 26 18 1 0 0 0 0 27 26 2 0 0 0 0 28 25 1 0 0 0 0 29 27 1 0 0 0 0 23 22 2 0 0 0 0 29 28 2 0 0 0 0 3 8 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6786 $DTYPE ROOT:REFERENCE $DATUM Nicklaus,M.C.; Neamati,N.; Hong,H.; Mazumder,A.; Sunder,S.; Chen,J.; Miln+ e,G.W.A.; Pommier,Y., "HIV-1 integrase pharmacophore: discovery of inhibitors th+ rough three-dimensional database searching", J.Med.Chem., 40(6), 1997, 920-929 $DTYPE ROOT:MOLNAME $DATUM 13 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 3.920818753952375e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.818156412055227e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.055517327849831e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.017728766960431e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.886056647693163e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.207608310501746e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 293 $DTYPE ROOT:SMILES $DATUM O=S(NC(C2=CC=CC=C2)=O)(C(C=C3)=CC=C3/N=N/C1=C(N)NC(N)=NC1=O)=O $DTYPE ROOT:EST_LOGKOW $DATUM -2.900000000000000e-001 $DTYPE ROOT:EST_LOGWSOL $DATUM -3.708000000000000e+000 $MFMT $MIREG 6787 -ISIS- 12110212392D 32 35 0 0 0 0 0 0 0 0999 V2000 0.2631 -4.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -5.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 -5.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 -5.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -4.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 -3.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -5.5875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.4208 -6.6083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.2083 -5.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -6.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 -6.0083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.6667 -7.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 -7.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -6.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -6.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1542 -6.6542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1500 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9375 -7.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 -6.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 -6.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 -5.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1375 -6.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -4.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -7.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 -7.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -7.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8958 -8.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6083 -8.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 4 7 1 0 0 0 0 3 4 2 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 8 1 0 0 0 0 14 11 1 0 0 0 0 15 21 2 0 0 0 0 16 12 1 0 0 0 0 17 12 2 0 0 0 0 18 17 1 0 0 0 0 19 16 1 0 0 0 0 20 8 1 0 0 0 0 21 27 1 0 0 0 0 22 8 2 0 0 0 0 23 8 2 0 0 0 0 24 9 2 0 0 0 0 25 20 2 0 0 0 0 26 20 1 0 0 0 0 27 28 2 0 0 0 0 28 25 1 0 0 0 0 29 26 2 0 0 0 0 30 14 1 0 0 0 0 31 17 1 0 0 0 0 32 18 1 0 0 0 0 27 29 1 0 0 0 0 19 18 2 0 0 0 0 10 7 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6787 $DTYPE ROOT:REFERENCE $DATUM Nicklaus,M.C.; Neamati,N.; Hong,H.; Mazumder,A.; Sunder,S.; Chen,J.; Miln+ e,G.W.A.; Pommier,Y., "HIV-1 integrase pharmacophore: discovery of inhibitors th+ rough three-dimensional database searching", J.Med.Chem., 40(6), 1997, 920-929 $DTYPE ROOT:MOLNAME $DATUM 25 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.877129077135565e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 3.906578314837765e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.939302159646388e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.013228265733755e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 293 $DTYPE ROOT:SMILES $DATUM O=S(NC1=C(C)C(C)=CS1)(C(C=C4)=CC=C4/N=N/C3C(N(N=C3C)C2=CC=CC=C2)=O)=O $DTYPE ROOT:EST_LOGKOW $DATUM 6.100000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -8.253000000000000e+000 $MFMT $MIREG 6788 -ISIS- 12110212392D 31 34 0 0 0 0 0 0 0 0999 V2000 0.3277 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -3.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 -3.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 -3.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 -2.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -2.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4855 -3.7049 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.4833 -4.7292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.2708 -3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 -4.5333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7292 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 -4.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9000 -5.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2167 -4.7750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.2125 -6.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -5.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0042 -5.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -4.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4875 -3.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2000 -4.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 -5.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 -4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -4.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4208 -5.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6750 -4.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 4 7 1 0 0 0 0 8 20 1 0 0 0 0 9 7 1 0 0 0 0 10 7 1 0 0 0 0 11 13 1 0 0 0 0 12 9 1 0 0 0 0 13 8 1 0 0 0 0 14 10 2 0 0 0 0 15 11 1 0 0 0 0 16 11 2 0 0 0 0 17 12 1 0 0 0 0 18 16 1 0 0 0 0 19 15 1 0 0 0 0 20 25 2 0 0 0 0 21 17 2 0 0 0 0 22 8 2 0 0 0 0 23 8 2 0 0 0 0 24 9 2 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 27 21 1 0 0 0 0 28 27 2 0 0 0 0 29 27 1 0 0 0 0 30 14 1 0 0 0 0 31 19 1 0 0 0 0 12 14 1 0 0 0 0 26 20 1 0 0 0 0 19 18 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6788 $DTYPE ROOT:REFERENCE $DATUM Nicklaus,M.C.; Neamati,N.; Hong,H.; Mazumder,A.; Sunder,S.; Chen,J.; Miln+ e,G.W.A.; Pommier,Y., "HIV-1 integrase pharmacophore: discovery of inhibitors th+ rough three-dimensional database searching", J.Med.Chem., 40(6), 1997, 920-929 $DTYPE ROOT:MOLNAME $DATUM 26 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 3.872895201635192e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.769551078621726e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.008773924307505e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE 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$DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 293 $DTYPE ROOT:SMILES $DATUM O=S(NC1=NN=C(C)S1)(C(C=C4)=CC=C4/N=N/C3C(N(N=C3C)C2=CC=CC=C2)=O)=O $DTYPE ROOT:EST_LOGKOW $DATUM 3.890000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -6.271000000000000e+000 $MFMT $MIREG 6789 -ISIS- 12110212392D 32 35 0 0 0 0 0 0 0 0999 V2000 0.4090 -4.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 -5.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1268 -5.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 -5.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -4.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -3.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -5.5542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.5667 -6.5750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.3542 -5.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -6.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -5.9750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3542 -6.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9833 -7.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 -5.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8125 -7.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2208 -8.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -6.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -6.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2833 -6.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5583 -5.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2208 -6.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -4.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 -7.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 -5.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0500 -8.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0458 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -7.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 -5.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4667 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4625 -8.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 4 7 1 0 0 0 0 3 4 2 0 0 0 0 8 17 1 0 0 0 0 9 7 1 0 0 0 0 10 7 1 0 0 0 0 11 9 1 0 0 0 0 12 10 2 0 0 0 0 13 8 1 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 17 23 2 0 0 0 0 18 14 2 0 0 0 0 19 8 2 0 0 0 0 20 8 2 0 0 0 0 21 15 1 0 0 0 0 22 9 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 25 18 1 0 0 0 0 26 16 1 0 0 0 0 27 21 2 0 0 0 0 28 25 2 0 0 0 0 29 25 1 0 0 0 0 30 12 1 0 0 0 0 31 27 1 0 0 0 0 32 26 1 0 0 0 0 11 12 1 0 0 0 0 24 17 1 0 0 0 0 31 26 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6789 $DTYPE ROOT:REFERENCE $DATUM Nicklaus,M.C.; Neamati,N.; Hong,H.; Mazumder,A.; Sunder,S.; Chen,J.; Miln+ e,G.W.A.; Pommier,Y., "HIV-1 integrase pharmacophore: discovery of inhibitors th+ rough three-dimensional database searching", J.Med.Chem., 40(6), 1997, 920-929 $DTYPE ROOT:MOLNAME $DATUM 28 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.309803919971486e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.232844133917819e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.403402904373539e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.627087997029894e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.593459819566045e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.663540266151470e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 293 $DTYPE ROOT:SMILES $DATUM O=S(NC1=NC(C)=CC=N1)(C(C=C4)=CC=C4/N=N/C3C(N(N=C3C)C2=CC=CC=C2)=O)=O $DTYPE ROOT:EST_LOGKOW $DATUM 3.680000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -6.055000000000000e+000 $MFMT $MIREG 6790 -ISIS- 12110212392D 24 26 0 0 0 0 0 0 0 0999 V2000 7.7167 -6.5750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.1333 -7.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -5.9750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7167 -6.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -6.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -5.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9625 -7.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -5.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -5.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4458 -7.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -6.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -6.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4500 -6.6208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6792 -5.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 -6.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2333 -7.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -4.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2375 -6.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -7.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -5.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -7.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 -5.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 12 2 0 0 0 0 10 7 2 0 0 0 0 11 1 1 0 0 0 0 12 22 1 0 0 0 0 13 7 1 0 0 0 0 14 1 2 0 0 0 0 15 1 2 0 0 0 0 16 10 1 0 0 0 0 17 6 2 0 0 0 0 18 13 1 0 0 0 0 19 5 1 0 0 0 0 20 11 2 0 0 0 0 21 11 1 0 0 0 0 22 24 1 0 0 0 0 23 20 1 0 0 0 0 24 21 2 0 0 0 0 23 22 2 0 0 0 0 18 16 2 0 0 0 0 4 8 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6790 $DTYPE ROOT:REFERENCE $DATUM Nicklaus,M.C.; Neamati,N.; Hong,H.; Mazumder,A.; Sunder,S.; Chen,J.; Miln+ e,G.W.A.; Pommier,Y., "HIV-1 integrase pharmacophore: discovery of inhibitors th+ rough three-dimensional database searching", J.Med.Chem., 40(6), 1997, 920-929 $DTYPE ROOT:MOLNAME $DATUM 31 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.148741651280925e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.939302159646388e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.568636235841012e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.214670164989233e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.040958607678906e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.508638306165727e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 293 $DTYPE ROOT:SMILES $DATUM O=S(NC1=NC=CS1)(C(C=C3)=CC=C3/N=N/C2C(N)=NNC2=O)=O $DTYPE ROOT:EST_LOGKOW $DATUM -1.200000000000000e-001 $DTYPE ROOT:EST_LOGWSOL $DATUM -3.507000000000000e+000 $MFMT $MIREG 6791 -ISIS- 12110212392D 28 30 0 0 0 0 0 0 0 0999 V2000 2.8167 -6.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -5.5917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0224 -5.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 -6.0147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -6.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 -6.2000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.9500 -6.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -5.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 -6.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 -7.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -5.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5208 -5.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 -6.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 -6.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 -5.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -6.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0208 -7.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0167 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -5.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 -6.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4333 -6.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4292 -8.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 -4.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -4.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -4.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8043 -4.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 7 6 1 0 0 0 0 8 12 2 0 0 0 0 9 7 1 0 0 0 0 10 9 2 0 0 0 0 11 6 1 0 0 0 0 12 18 1 0 0 0 0 13 6 2 0 0 0 0 14 6 2 0 0 0 0 15 9 1 0 0 0 0 16 11 2 0 0 0 0 17 11 1 0 0 0 0 18 21 1 0 0 0 0 19 10 1 0 0 0 0 20 15 2 0 0 0 0 21 17 2 0 0 0 0 22 16 1 0 0 0 0 23 20 1 0 0 0 0 24 19 1 0 0 0 0 22 18 2 0 0 0 0 23 19 2 0 0 0 0 8 2 1 0 0 0 0 3 25 2 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 26 27 1 0 0 0 0 4 5 1 0 0 0 0 26 28 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6791 $DTYPE ROOT:REFERENCE $DATUM Nicklaus,M.C.; Neamati,N.; Hong,H.; Mazumder,A.; Sunder,S.; Chen,J.; Miln+ e,G.W.A.; Pommier,Y., "HIV-1 integrase pharmacophore: discovery of inhibitors th+ rough three-dimensional database searching", J.Med.Chem., 40(6), 1997, 920-929 $DTYPE ROOT:MOLNAME $DATUM 34 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.154901959985743e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.987162775294828e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.431798275933005e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.187086643357144e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.045757490560675e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.397940008672038e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 293 $DTYPE ROOT:SMILES $DATUM O=S(NC1=NC(C)=CC=N1)(C(C=C3)=CC=C3/N=N/C2(C(C)=O)CCOC2=O)=O $DTYPE ROOT:EST_LOGKOW $DATUM -2.900000000000000e-001 $DTYPE ROOT:EST_LOGWSOL $DATUM -2.326000000000000e+000 $MFMT $MIREG 6792 -ISIS- 12110212392D 28 30 0 0 0 0 0 0 0 0999 V2000 2.7042 -4.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -4.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9099 -3.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 -4.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -5.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 -4.6375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.6667 -5.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 -5.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1542 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -4.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9458 -4.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1583 -4.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9417 -5.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -4.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -4.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -3.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1417 -4.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -5.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9000 -6.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 -5.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6125 -6.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 -2.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 -3.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -3.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 -2.5921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 13 9 1 0 0 0 0 14 6 1 0 0 0 0 15 20 1 0 0 0 0 16 6 2 0 0 0 0 17 6 2 0 0 0 0 18 14 2 0 0 0 0 19 14 1 0 0 0 0 20 23 1 0 0 0 0 21 9 1 0 0 0 0 22 18 1 0 0 0 0 23 19 2 0 0 0 0 24 13 1 0 0 0 0 22 20 2 0 0 0 0 11 13 2 0 0 0 0 10 2 1 0 0 0 0 3 25 2 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 26 27 1 0 0 0 0 4 5 1 0 0 0 0 26 28 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6792 $DTYPE ROOT:REFERENCE $DATUM Nicklaus,M.C.; Neamati,N.; Hong,H.; Mazumder,A.; Sunder,S.; Chen,J.; Miln+ e,G.W.A.; Pommier,Y., "HIV-1 integrase pharmacophore: discovery of inhibitors th+ rough three-dimensional database searching", J.Med.Chem., 40(6), 1997, 920-929 $DTYPE ROOT:MOLNAME $DATUM 35 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 3.714442690992226e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.714442690992226e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 3.714442690992226e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 3.844967771209030e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.844967771209030e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 3.844967771209030e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 293 $DTYPE ROOT:SMILES $DATUM O=S(NC1=C(C)C(C)=NO1)(C(C=C3)=CC=C3/N=N/C2(C(C)=O)CCOC2=O)=O $DTYPE ROOT:EST_LOGKOW $DATUM 5.300000000000000e-001 $DTYPE ROOT:EST_LOGWSOL $DATUM -3.050000000000000e+000 $MFMT $MIREG 6793 -ISIS- 12110212392D 27 29 0 0 0 0 0 0 0 0999 V2000 2.7042 -4.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -4.0333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9099 -3.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 -4.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -5.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 -4.6375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.6667 -5.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 -5.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1542 -6.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -4.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9458 -4.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1583 -4.6833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9417 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -4.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -4.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -3.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1417 -4.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -5.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 -5.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 -2.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -3.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6197 -4.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 7 8 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 13 9 1 0 0 0 0 14 6 1 0 0 0 0 15 20 1 0 0 0 0 16 6 2 0 0 0 0 17 6 2 0 0 0 0 18 14 2 0 0 0 0 19 14 1 0 0 0 0 20 22 1 0 0 0 0 21 18 1 0 0 0 0 22 19 2 0 0 0 0 21 20 2 0 0 0 0 11 13 2 0 0 0 0 10 2 1 0 0 0 0 5 1 1 0 0 0 0 3 23 2 0 0 0 0 1 2 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 2 3 1 0 0 0 0 24 26 2 0 0 0 0 3 4 1 0 0 0 0 11 27 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6793 $DTYPE ROOT:REFERENCE $DATUM Nicklaus,M.C.; Neamati,N.; Hong,H.; Mazumder,A.; Sunder,S.; Chen,J.; Miln+ e,G.W.A.; Pommier,Y., "HIV-1 integrase pharmacophore: discovery of inhibitors th+ rough three-dimensional database searching", J.Med.Chem., 40(6), 1997, 920-929 $DTYPE ROOT:MOLNAME $DATUM 36 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 3.612610173661271e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.612610173661271e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 3.612610173661271e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 3.749579997691106e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.749579997691106e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 3.749579997691106e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 293 $DTYPE ROOT:SMILES $DATUM O=S(NC1=NN=C(C)S1)(C(C=C3)=CC=C3/N=N/C2(C(C)=O)CCOC2=O)=O $DTYPE ROOT:EST_LOGKOW $DATUM -9.000000000000000e-002 $DTYPE ROOT:EST_LOGWSOL $DATUM -2.543000000000000e+000 $MFMT $MIREG 6794 -ISIS- 12110212392D 23 25 0 0 0 0 0 0 0 0999 V2000 6.9792 -6.0125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.2250 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -6.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 -6.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -5.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -6.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -6.0583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7083 -7.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -5.3333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4958 -7.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -6.0042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.5000 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -5.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6958 -5.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 -5.0958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -7.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -5.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 -5.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2167 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 1 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 2 1 0 0 0 0 8 2 2 0 0 0 0 9 11 1 0 0 0 0 10 8 1 0 0 0 0 11 17 1 0 0 0 0 12 7 1 0 0 0 0 13 1 1 0 0 0 0 14 1 2 0 0 0 0 15 1 2 0 0 0 0 16 5 2 0 0 0 0 17 22 1 0 0 0 0 18 6 2 0 0 0 0 19 13 2 0 0 0 0 20 13 1 0 0 0 0 21 19 1 0 0 0 0 22 20 2 0 0 0 0 23 12 1 0 0 0 0 21 17 2 0 0 0 0 12 10 2 0 0 0 0 3 5 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6794 $DTYPE ROOT:REFERENCE $DATUM Nicklaus,M.C.; Neamati,N.; Hong,H.; Mazumder,A.; Sunder,S.; Chen,J.; Miln+ e,G.W.A.; Pommier,Y., "HIV-1 integrase pharmacophore: discovery of inhibitors th+ rough three-dimensional database searching", J.Med.Chem., 40(6), 1997, 920-929 $DTYPE ROOT:MOLNAME $DATUM 37 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.619788758288394e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.492144128304169e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.801342913045577e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.721246399047171e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.563837352959244e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.970616222314790e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 293 $DTYPE ROOT:SMILES $DATUM O=S(NC1=NN=C(C)S1)(C(C=C3)=CC=C3C2C(NC(S2)=S)=O)=O $DTYPE ROOT:EST_LOGKOW $DATUM -3.000000000000000e-002 $DTYPE ROOT:EST_LOGWSOL $DATUM -3.299000000000000e+000 $MFMT $MIREG 6795 -ISIS- 12110212392D 23 25 0 0 0 0 0 0 0 0999 V2000 7.1458 -5.9208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5667 -6.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -5.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 -6.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 -5.2417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -5.9125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3917 -6.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -5.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 -5.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -5.0042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8000 -7.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8000 -5.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -5.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 -7.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -6.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0833 -6.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0458 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6250 -5.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6292 -7.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 1 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 8 5 1 0 0 0 0 9 1 1 0 0 0 0 10 1 2 0 0 0 0 11 1 2 0 0 0 0 12 3 2 0 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 15 20 1 0 0 0 0 16 4 2 0 0 0 0 17 9 2 0 0 0 0 18 9 1 0 0 0 0 19 17 1 0 0 0 0 20 18 2 0 0 0 0 21 22 1 0 0 0 0 22 14 2 0 0 0 0 23 13 1 0 0 0 0 19 15 2 0 0 0 0 21 23 2 0 0 0 0 2 3 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6795 $DTYPE ROOT:REFERENCE $DATUM Nicklaus,M.C.; Neamati,N.; Hong,H.; Mazumder,A.; Sunder,S.; Chen,J.; Miln+ e,G.W.A.; Pommier,Y., "HIV-1 integrase pharmacophore: discovery of inhibitors th+ rough three-dimensional database searching", J.Med.Chem., 40(6), 1997, 920-929 $DTYPE ROOT:MOLNAME $DATUM 38 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.543633966870956e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.395773946915530e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.769551078621726e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.853871964321762e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.625251653989897e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.366531544420413e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 293 $DTYPE ROOT:SMILES $DATUM O=S(NC1=NC=CC=N1)(C(C=C3)=CC=C3C2C(NC(S2)=S)=O)=O $DTYPE ROOT:EST_LOGKOW $DATUM -7.800000000000000e-001 $DTYPE ROOT:EST_LOGWSOL $DATUM -2.512000000000000e+000 $MFMT $MIREG 6796 -ISIS- 12110212392D 48 54 0 0 0 0 0 0 0 0999 V2000 1.3594 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6285 -4.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 -3.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1815 -3.2126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 -4.2819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 -4.5722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -3.0344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -3.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0688 -3.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 -5.5333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 -5.5417 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.3667 -7.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -8.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -6.2542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3708 -6.9708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -9.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -9.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -6.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -6.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 -8.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 -7.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -9.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6292 -8.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -5.5333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0625 -6.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4750 -6.9833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 -5.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 -4.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 -9.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -6.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -4.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -6.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -5.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2333 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3042 -6.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -4.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2708 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 -6.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 -5.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8125 -5.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8167 -6.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7167 -6.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7167 -7.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5458 -7.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5417 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9583 -6.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 6 1 0 0 0 0 9 5 1 0 0 0 0 7 9 2 0 0 0 0 8 4 2 0 0 0 0 1 10 1 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 12 15 1 0 0 0 0 13 12 2 0 0 0 0 14 18 1 0 0 0 0 10 14 1 0 0 0 0 15 14 1 0 0 0 0 16 13 1 0 0 0 0 17 16 1 0 0 0 0 18 25 1 0 0 0 0 19 11 1 0 0 0 0 20 12 1 0 0 0 0 21 13 1 0 0 0 0 22 30 1 0 0 0 0 23 21 1 0 0 0 0 24 11 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 27 26 2 0 0 0 0 28 11 2 0 0 0 0 29 11 2 0 0 0 0 30 20 2 0 0 0 0 31 18 2 0 0 0 0 32 24 2 0 0 0 0 33 24 1 0 0 0 0 34 19 1 0 0 0 0 35 38 1 0 0 0 0 36 42 1 0 0 0 0 37 27 1 0 0 0 0 38 33 2 0 0 0 0 39 32 1 0 0 0 0 40 34 2 0 0 0 0 41 34 1 0 0 0 0 42 41 2 0 0 0 0 43 40 1 0 0 0 0 44 37 1 0 0 0 0 45 37 2 0 0 0 0 46 45 1 0 0 0 0 47 44 2 0 0 0 0 48 46 2 0 0 0 0 39 35 2 0 0 0 0 36 43 2 0 0 0 0 47 48 1 0 0 0 0 22 16 2 0 0 0 0 17 23 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6796 $DTYPE ROOT:REFERENCE $DATUM Nicklaus,M.C.; Neamati,N.; Hong,H.; Mazumder,A.; Sunder,S.; Chen,J.; Miln+ e,G.W.A.; Pommier,Y., "HIV-1 integrase pharmacophore: discovery of inhibitors th+ rough three-dimensional database searching", J.Med.Chem., 40(6), 1997, 920-929 $DTYPE ROOT:MOLNAME $DATUM 40 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 3.853871964321762e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.823908740944319e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 3.886056647693163e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 3.950781977329819e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.850780887344620e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.080921907623926e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 293 $DTYPE ROOT:SMILES $DATUM O=S(NC(C=C7)=CC=C7/N=N/C1=CC=CC=C1)(C(C=C6)=CC=C6NC(C(SC4=C5C(N=CN5)=NC=N+ 4)SC2=NC=NC3=C2NC=N3)=O)=O $DTYPE ROOT:EST_LOGKOW $DATUM 3.290000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -8.616000000000000e+000 $MFMT $MIREG 6797 -ISIS- 12110212392D 16 16 0 0 0 0 0 0 0 0999 V2000 7.8375 -6.5750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.2542 -7.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0083 -6.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8333 -5.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5542 -6.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -5.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -7.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -6.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0833 -7.2958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -6.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -7.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 2 0 0 0 0 6 12 1 0 0 0 0 7 6 2 0 0 0 0 8 3 2 0 0 0 0 9 3 1 0 0 0 0 10 13 1 0 0 0 0 11 2 1 0 0 0 0 12 10 1 0 0 0 0 13 15 2 0 0 0 0 14 6 1 0 0 0 0 15 8 1 0 0 0 0 16 9 2 0 0 0 0 13 16 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6797 $DTYPE ROOT:REFERENCE $DATUM Nicklaus,M.C.; Neamati,N.; Hong,H.; Mazumder,A.; Sunder,S.; Chen,J.; Miln+ e,G.W.A.; Pommier,Y., "HIV-1 integrase pharmacophore: discovery of inhibitors th+ rough three-dimensional database searching", J.Med.Chem., 40(6), 1997, 920-929 $DTYPE ROOT:MOLNAME $DATUM 43 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 5.086186147616283e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.974694134735230e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.236572006437063e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 5.055517327849831e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.935542010773082e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.221848749616356e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 293 $DTYPE ROOT:SMILES $DATUM O=S(NN)(C(C=C1)=CC=C1OCC(O)=O)=O $DTYPE ROOT:EST_LOGKOW $DATUM -6.600000000000000e-001 $DTYPE ROOT:EST_LOGWSOL $DATUM -4.000000000000000e-002 $MFMT $MIREG 6798 -ISIS- 12110212392D 32 34 0 0 0 0 0 0 0 0999 V2000 7.7542 -7.4875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.1708 -8.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -3.8833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0000 -8.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -6.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4083 -7.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9250 -7.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4708 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -6.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -6.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4083 -8.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -7.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -5.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -6.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4583 -6.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -3.8875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 -3.1625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -3.0750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 -6.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 -8.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 -5.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2333 -7.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2833 -7.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2375 -8.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 -6.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -3.8792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -8.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 -6.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6542 -8.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6500 -6.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 15 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 14 1 0 0 0 0 7 5 1 0 0 0 0 8 1 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 6 1 0 0 0 0 12 5 2 0 0 0 0 13 23 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 17 6 2 0 0 0 0 18 4 1 0 0 0 0 19 4 1 0 0 0 0 20 4 1 0 0 0 0 21 8 1 0 0 0 0 22 8 2 0 0 0 0 23 27 2 0 0 0 0 24 7 2 0 0 0 0 25 29 2 0 0 0 0 26 12 1 0 0 0 0 27 16 1 0 0 0 0 28 13 1 0 0 0 0 29 22 1 0 0 0 0 30 21 2 0 0 0 0 31 26 2 0 0 0 0 32 24 1 0 0 0 0 25 30 1 0 0 0 0 24 31 1 0 0 0 0 13 3 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6798 $DTYPE ROOT:REFERENCE $DATUM Nicklaus,M.C.; Neamati,N.; Hong,H.; Mazumder,A.; Sunder,S.; Chen,J.; Miln+ e,G.W.A.; Pommier,Y., "HIV-1 integrase pharmacophore: discovery of inhibitors th+ rough three-dimensional database searching", J.Med.Chem., 40(6), 1997, 920-929 $DTYPE ROOT:MOLNAME $DATUM 51 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 3.913640169325252e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.841637507904750e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.000000000000000e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.096910013008056e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.026872146400302e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.180456064458131e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 293 $DTYPE ROOT:SMILES $DATUM O=S(NC1=NC=CC(C)=N1)(C(C=C3)=CC=C3NC(NC2=CC(C(F)(F)F)=C(Cl)C=C2)=O)=O $DTYPE ROOT:EST_LOGKOW $DATUM 3.710000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.909000000000000e+000 $MFMT $MIREG 6799 -ISIS- 12110212392D 25 28 0 0 0 0 0 0 0 0999 V2000 3.9125 -5.9208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.9000 -6.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -7.0125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -6.3458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6917 -5.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -7.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7250 -7.0792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.1208 -5.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 -6.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8958 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -7.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6875 -6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4375 -6.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -4.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1375 -7.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4792 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4792 -7.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -7.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6583 -7.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -6.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -4.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 11 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 8 2 0 0 0 0 11 18 2 0 0 0 0 12 9 2 0 0 0 0 13 7 2 0 0 0 0 14 7 2 0 0 0 0 15 5 2 0 0 0 0 16 7 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 12 1 0 0 0 0 20 19 1 0 0 0 0 21 19 2 0 0 0 0 22 8 1 0 0 0 0 23 10 1 0 0 0 0 24 22 2 0 0 0 0 25 24 1 0 0 0 0 6 10 1 0 0 0 0 4 3 1 0 0 0 0 23 25 2 0 0 0 0 17 11 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6799 $DTYPE ROOT:REFERENCE $DATUM Nicklaus,M.C.; Neamati,N.; Hong,H.; Mazumder,A.; Sunder,S.; Chen,J.; Miln+ e,G.W.A.; Pommier,Y., "HIV-1 integrase pharmacophore: discovery of inhibitors th+ rough three-dimensional database searching", J.Med.Chem., 40(6), 1997, 920-929 $DTYPE ROOT:MOLNAME $DATUM 56 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 3.679853713888946e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.679853713888946e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 3.679853713888946e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 3.899629454882437e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.899629454882437e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 3.899629454882437e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 293 $DTYPE ROOT:SMILES $DATUM O=S(C(C=C4)=CC=C4/N=N/C3C(N1C(S3)=NC2=C1C=CC=C2)=O)(N)=O $DTYPE ROOT:EST_LOGKOW $DATUM 1.820000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -3.908000000000000e+000 $MFMT $MIREG 6800 -ISIS- 12110212392D 36 40 0 0 0 0 0 0 0 0999 V2000 3.1000 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -5.6583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.0542 -7.1125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5083 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -4.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -4.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 -7.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2958 -7.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 -4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -6.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 -4.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7083 -8.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7083 -7.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -7.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 -7.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -6.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -7.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0583 -6.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7667 -6.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 -4.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -7.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 -5.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5333 -7.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5333 -8.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9500 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 -7.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 -6.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5833 -7.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -6.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -7.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9458 -9.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9458 -6.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 15 1 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 7 1 0 0 0 0 9 11 2 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 8 2 0 0 0 0 13 8 1 0 0 0 0 14 10 1 0 0 0 0 15 26 2 0 0 0 0 16 2 1 0 0 0 0 17 4 2 0 0 0 0 18 3 2 0 0 0 0 19 3 2 0 0 0 0 20 6 2 0 0 0 0 21 16 2 0 0 0 0 22 10 2 0 0 0 0 23 13 2 0 0 0 0 24 12 1 0 0 0 0 25 23 1 0 0 0 0 26 31 1 0 0 0 0 27 30 2 0 0 0 0 28 14 1 0 0 0 0 29 9 1 0 0 0 0 30 28 1 0 0 0 0 31 28 2 0 0 0 0 32 11 1 0 0 0 0 33 24 1 0 0 0 0 34 23 1 0 0 0 0 35 36 1 0 0 0 0 36 32 2 0 0 0 0 6 9 1 0 0 0 0 17 21 1 0 0 0 0 29 35 2 0 0 0 0 27 15 1 0 0 0 0 25 24 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6800 $DTYPE ROOT:REFERENCE $DATUM Nicklaus,M.C.; Neamati,N.; Hong,H.; Mazumder,A.; Sunder,S.; Chen,J.; Miln+ e,G.W.A.; Pommier,Y., "HIV-1 integrase pharmacophore: discovery of inhibitors th+ rough three-dimensional database searching", J.Med.Chem., 40(6), 1997, 920-929 $DTYPE ROOT:MOLNAME $DATUM 59 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.122053048370812e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.032452023781138e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.235077015350111e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.350665141287858e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.189095719331299e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.610833915635467e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 293 $DTYPE ROOT:SMILES $DATUM O=S(NC1=NC(C)=CC(C)=N1)(C(C=C5)=CC=C5NC(C2=CC=CN(C4=O)C2=NC3=C4C=CC=C3)=O+ )=O $DTYPE ROOT:EST_LOGKOW $DATUM 1.930000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -4.494000000000000e+000 $MFMT $MIREG 6801 -ISIS- 12110212392D 36 40 0 0 0 0 0 0 0 0999 V2000 8.0417 -7.2042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0875 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4583 -7.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -5.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2875 -7.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -6.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -6.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -4.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7000 -8.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7000 -7.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -7.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 -7.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0583 -6.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7583 -6.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5250 -8.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5250 -7.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -5.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 -7.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -5.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -7.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -7.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -7.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -6.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -7.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -7.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9375 -9.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9375 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 7 1 0 0 0 0 7 14 1 0 0 0 0 8 2 1 0 0 0 0 9 8 2 0 0 0 0 10 11 2 0 0 0 0 11 4 1 0 0 0 0 12 5 2 0 0 0 0 13 5 1 0 0 0 0 14 25 1 0 0 0 0 15 1 1 0 0 0 0 16 1 2 0 0 0 0 17 1 2 0 0 0 0 18 12 1 0 0 0 0 19 13 2 0 0 0 0 20 7 2 0 0 0 0 21 19 1 0 0 0 0 22 9 1 0 0 0 0 23 15 1 0 0 0 0 24 15 2 0 0 0 0 25 29 2 0 0 0 0 26 6 2 0 0 0 0 27 31 2 0 0 0 0 28 23 2 0 0 0 0 29 24 1 0 0 0 0 30 10 1 0 0 0 0 31 26 1 0 0 0 0 32 11 1 0 0 0 0 33 18 1 0 0 0 0 34 19 1 0 0 0 0 35 36 1 0 0 0 0 36 32 2 0 0 0 0 25 28 1 0 0 0 0 21 18 2 0 0 0 0 27 8 1 0 0 0 0 9 10 1 0 0 0 0 30 35 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6801 $DTYPE ROOT:REFERENCE $DATUM Nicklaus,M.C.; Neamati,N.; Hong,H.; Mazumder,A.; Sunder,S.; Chen,J.; Miln+ e,G.W.A.; Pommier,Y., "HIV-1 integrase pharmacophore: discovery of inhibitors th+ rough three-dimensional database searching", J.Med.Chem., 40(6), 1997, 920-929 $DTYPE ROOT:MOLNAME $DATUM 61 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.316052869248487e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.130181792020672e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.647817481888637e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.863279432843593e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.645891560852599e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.318758762624412e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 293 $DTYPE ROOT:SMILES $DATUM O=S(NC1=NC(C)=CC(C)=N1)(C(C=C5)=CC=C5NC(C(C2=NC4=C3C=CC=C4)=CC=CC2=C3N)=O+ )=O $DTYPE ROOT:EST_LOGKOW $DATUM 3.490000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -6.923000000000000e+000 $MFMT $MIREG 6802 -ISIS- 12110212392D 24 25 0 0 0 0 0 0 0 0999 V2000 5.6542 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5125 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5083 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -2.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -2.7583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2250 -3.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -2.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 -2.3458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -3.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7958 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2167 -2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9417 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7958 -3.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9333 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6583 -3.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 2 2 0 0 0 0 9 3 1 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 1 2 0 0 0 0 13 7 2 0 0 0 0 14 6 2 0 0 0 0 15 5 2 0 0 0 0 16 4 1 0 0 0 0 17 22 1 0 0 0 0 18 21 2 0 0 0 0 19 2 1 0 0 0 0 20 3 1 0 0 0 0 21 15 1 0 0 0 0 22 16 2 0 0 0 0 23 18 1 0 0 0 0 24 17 1 0 0 0 0 17 9 2 0 0 0 0 8 18 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6802 $DTYPE ROOT:REFERENCE $DATUM Hong,H.; Neamati,N.; Wang,S.; Nicklaus,M.C.; Mazumder,A.; Zhao,H.; Burke,+ T.R.,Jr.; Pommier,Y.; Milne,G.W.A., "Discovery of HIV-1 integrase inhibitors by + pharmacophore searching", J.Med.Chem., 40(6), 1997, 930-936 $DTYPE ROOT:MOLNAME $DATUM (NSC-48240) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.585026652029182e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.542118103266008e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.632644078973981e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.686132779630847e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.595166283380062e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.801342913045577e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 294 $DTYPE ROOT:SMILES $DATUM O=C(N\N=C\C2=C(O)C=C(O)C=C2)N/N=C/C(C(O)=C1)=CC=C1O $DTYPE ROOT:EST_LOGKOW $DATUM 2.600000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -3.249000000000000e+000 $MFMT $MIREG 6803 -ISIS- 12110212392D 20 20 0 0 0 0 0 0 0 0999 V2000 2.7958 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -3.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7958 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9375 -2.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 -2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2250 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5083 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 15 1 0 0 0 0 7 6 2 0 0 0 0 8 5 2 0 0 0 0 9 3 1 0 0 0 0 10 2 1 0 0 0 0 11 4 1 0 0 0 0 12 6 1 0 0 0 0 13 9 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 16 5 1 0 0 0 0 17 18 1 0 0 0 0 18 12 1 0 0 0 0 19 20 1 0 0 0 0 20 16 1 0 0 0 0 9 11 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6803 $DTYPE ROOT:REFERENCE $DATUM Hong,H.; Neamati,N.; Wang,S.; Nicklaus,M.C.; Mazumder,A.; Zhao,H.; Burke,+ T.R.,Jr.; Pommier,Y.; Milne,G.W.A., "Discovery of HIV-1 integrase inhibitors by + pharmacophore searching", J.Med.Chem., 40(6), 1997, 930-936 $DTYPE ROOT:MOLNAME $DATUM (NSC-49858) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.435333935747911e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 3.531652669587843e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.632644078973981e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 3.732828271596986e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 294 $DTYPE ROOT:SMILES $DATUM O=C(OCCO)CCCCC(C1=CC=C(O)C=C1O)=O $DTYPE ROOT:EST_LOGKOW $DATUM 1.530000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -1.476000000000000e+000 $MFMT $MIREG 6804 -ISIS- 12110212392D 21 21 0 0 0 0 0 0 0 0999 V2000 1.5458 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2583 -2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -3.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -2.6667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5458 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -1.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -3.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -0.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -4.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 15 1 0 0 0 0 10 2 2 0 0 0 0 11 5 2 0 0 0 0 12 9 2 0 0 0 0 13 6 1 0 0 0 0 14 16 1 0 0 0 0 15 13 1 0 0 0 0 16 7 2 0 0 0 0 17 5 1 0 0 0 0 18 4 1 0 0 0 0 19 9 1 0 0 0 0 20 14 1 0 0 0 0 21 18 1 0 0 0 0 14 8 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6804 $DTYPE ROOT:REFERENCE $DATUM Hong,H.; Neamati,N.; Wang,S.; Nicklaus,M.C.; Mazumder,A.; Zhao,H.; Burke,+ T.R.,Jr.; Pommier,Y.; Milne,G.W.A., "Discovery of HIV-1 integrase inhibitors by + pharmacophore searching", J.Med.Chem., 40(6), 1997, 930-936 $DTYPE ROOT:MOLNAME $DATUM (NSC-229488) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.567030709125594e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 3.642065152999546e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.567030709125594e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 3.692503962086787e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 294 $DTYPE ROOT:SMILES $DATUM O=C(NC(CCC(O)=O)C(O)=O)C1=C(OC)C=C(N)C=C1 $DTYPE ROOT:EST_LOGKOW $DATUM -8.000000000000000e-001 $DTYPE ROOT:EST_LOGWSOL $DATUM -1.987000000000000e+000 $MFMT $MIREG 6805 -ISIS- 12110212392D 18 18 0 0 1 0 0 0 0 0999 V2000 1.6708 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -2.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3875 -2.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3875 -3.2417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9542 -3.2417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6708 -3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 -1.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -1.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6958 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 7 1 2 0 0 0 0 4 8 1 6 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 2 12 1 1 0 0 0 5 13 1 1 0 0 0 3 14 1 1 0 0 0 15 14 1 0 0 0 0 16 11 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 4 6 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6805 $DTYPE ROOT:REFERENCE $DATUM Hong,H.; Neamati,N.; Wang,S.; Nicklaus,M.C.; Mazumder,A.; Zhao,H.; Burke,+ T.R.,Jr.; Pommier,Y.; Milne,G.W.A., "Discovery of HIV-1 integrase inhibitors by + pharmacophore searching", J.Med.Chem., 40(6), 1997, 930-936 $DTYPE ROOT:MOLNAME $DATUM (NSC-246119) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.455931955649724e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 3.539102157243452e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.571865205971211e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 3.869666231504994e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 294 $DTYPE ROOT:SMILES $DATUM O=C1[C@H](O)[C@H](O)C[C@@H](\C=C\C=C\CCC)[C@@H]1CO $DTYPE ROOT:EST_LOGKOW $DATUM 2.460000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -3.157000000000000e+000 $MFMT $MIREG 6806 -ISIS- 12110212392D 18 18 0 0 0 0 0 0 0 0999 V2000 2.6875 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -1.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -3.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -1.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -2.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -2.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 -3.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 3 2 0 0 0 0 7 1 2 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 2 2 0 0 0 0 11 4 2 0 0 0 0 12 2 1 0 0 0 0 13 8 2 0 0 0 0 14 6 1 0 0 0 0 15 9 2 0 0 0 0 16 7 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 15 13 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6806 $DTYPE ROOT:REFERENCE $DATUM Hong,H.; Neamati,N.; Wang,S.; Nicklaus,M.C.; Mazumder,A.; Zhao,H.; Burke,+ T.R.,Jr.; Pommier,Y.; Milne,G.W.A., "Discovery of HIV-1 integrase inhibitors by + pharmacophore searching", J.Med.Chem., 40(6), 1997, 930-936 $DTYPE ROOT:MOLNAME $DATUM (NSC-371056) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.146910470148135e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.524328811675570e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.446116973356125e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.782516055786093e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 294 $DTYPE ROOT:SMILES $DATUM O=C(NO)/C(CC(C(C=C1)=C(O)C=C1O)=O)=N\O $DTYPE ROOT:EST_LOGKOW $DATUM 1.350000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -1.628000000000000e+000 $MFMT $MIREG 6807 -ISIS- 12110212392D 33 36 0 0 1 0 0 0 0 0999 V2000 2.5417 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -4.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 -4.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -4.4167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8292 -4.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 -4.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 -2.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -5.2417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9750 -4.0083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9750 -3.1792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3125 -5.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1167 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -5.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0208 -4.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8292 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -5.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8333 -5.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 -5.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -6.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -2.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 -5.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8333 -3.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -4.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -3.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -1.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -3.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 1 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 13 2 2 0 0 0 0 14 12 1 0 0 0 0 15 7 1 0 0 0 0 16 6 2 0 0 0 0 17 11 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 3 2 0 0 0 0 21 19 2 0 0 0 0 22 17 1 0 0 0 0 23 22 2 0 0 0 0 24 5 1 0 0 0 0 9 25 1 6 0 0 0 12 26 1 1 0 0 0 27 13 1 0 0 0 0 14 28 1 6 0 0 0 29 19 1 0 0 0 0 10 30 1 1 0 0 0 15 31 1 1 0 0 0 32 21 1 0 0 0 0 33 31 1 0 0 0 0 13 16 1 0 0 0 0 11 10 1 0 0 0 0 14 15 1 0 0 0 0 23 21 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6807 $DTYPE ROOT:REFERENCE $DATUM Hong,H.; Neamati,N.; Wang,S.; Nicklaus,M.C.; Mazumder,A.; Zhao,H.; Burke,+ T.R.,Jr.; Pommier,Y.; Milne,G.W.A., "Discovery of HIV-1 integrase inhibitors by + pharmacophore searching", J.Med.Chem., 40(6), 1997, 930-936 $DTYPE ROOT:MOLNAME $DATUM (NSC-626436) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.752026733638193e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 3.906578314837765e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.987162775294828e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.322393047279507e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 294 $DTYPE ROOT:SMILES $DATUM O=C([C@@H]3C)C(C(OC3C(C=C4)=CC(O)=C4O)=C1)=C(O)C(C([C@H](O)[C@@H](O)[C@@H+ ]2O)O[C@@H]2CO)=C1O $DTYPE ROOT:EST_LOGKOW $DATUM 2.000000000000000e-002 $DTYPE ROOT:EST_LOGWSOL $DATUM -2.025000000000000e+000 $MFMT $MIREG 6808 -ISIS- 12110212392D 28 30 0 0 0 0 0 0 0 0999 V2000 -1.4250 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 -2.3458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1375 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -2.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 0.9625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1375 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5667 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -3.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5667 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 3 2 0 0 0 0 9 1 2 0 0 0 0 10 2 1 0 0 0 0 11 6 2 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 2 1 0 0 0 0 15 16 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 15 1 0 0 0 0 19 8 1 0 0 0 0 20 3 1 0 0 0 0 21 8 1 0 0 0 0 22 10 1 0 0 0 0 23 10 2 0 0 0 0 24 20 2 0 0 0 0 25 22 2 0 0 0 0 26 21 2 0 0 0 0 27 23 1 0 0 0 0 28 25 1 0 0 0 0 24 26 1 0 0 0 0 15 17 2 0 0 0 0 28 27 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6808 $DTYPE ROOT:REFERENCE $DATUM Hong,H.; Neamati,N.; Wang,S.; Nicklaus,M.C.; Mazumder,A.; Zhao,H.; Burke,+ T.R.,Jr.; Pommier,Y.; Milne,G.W.A., "Discovery of HIV-1 integrase inhibitors by + pharmacophore searching", J.Med.Chem., 40(6), 1997, 930-936 $DTYPE ROOT:MOLNAME $DATUM (NSC-632901) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.623423042943488e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 3.739928612014925e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.847711655616944e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 3.995678626217357e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 294 $DTYPE ROOT:SMILES $DATUM O=C(NC(CC(C2=CC=CC=C2)(O)C1=CC=C(Cl)C=C1)=O)C(C=CC=C3)=C3O $DTYPE ROOT:EST_LOGKOW $DATUM 3.950000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -4.881000000000000e+000 $MFMT $MIREG 6809 -ISIS- 12110212392D 32 35 0 0 1 0 0 0 0 0999 V2000 3.6542 -3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -3.9417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3667 -3.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7958 -3.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -3.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0833 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -4.7667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5125 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 -3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -5.1750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7958 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -4.7625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5167 -3.9375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3667 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 -5.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9417 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 -5.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -2.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6583 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9417 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6542 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3750 -1.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 -2.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 16 2 0 0 0 0 8 3 1 0 0 0 0 9 12 1 0 0 0 0 10 5 1 0 0 0 0 11 8 1 0 0 0 0 12 7 1 0 0 0 0 13 1 2 0 0 0 0 14 11 1 0 0 0 0 15 6 1 0 0 0 0 16 13 1 0 0 0 0 17 9 1 0 0 0 0 18 5 2 0 0 0 0 19 4 1 0 0 0 0 8 20 1 6 0 0 0 21 17 1 0 0 0 0 22 17 2 0 0 0 0 11 23 1 1 0 0 0 14 24 1 6 0 0 0 25 13 1 0 0 0 0 26 28 2 0 0 0 0 27 21 2 0 0 0 0 28 22 1 0 0 0 0 15 29 1 1 0 0 0 30 26 1 0 0 0 0 31 29 1 0 0 0 0 32 25 1 0 0 0 0 2 7 1 0 0 0 0 14 15 1 0 0 0 0 9 10 2 0 0 0 0 27 26 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6809 $DTYPE ROOT:REFERENCE $DATUM Hong,H.; Neamati,N.; Wang,S.; Nicklaus,M.C.; Mazumder,A.; Zhao,H.; Burke,+ T.R.,Jr.; Pommier,Y.; Milne,G.W.A., "Discovery of HIV-1 integrase inhibitors by + pharmacophore searching", J.Med.Chem., 40(6), 1997, 930-936 $DTYPE ROOT:MOLNAME $DATUM (NSC-641547) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.536107011014093e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 3.649751981665837e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.844663962534938e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 3.872895201635192e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 294 $DTYPE ROOT:SMILES $DATUM O=C2C1=C(O)C(C([C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]3CO)=C(OC)C=C1OC(C(C=C4)=+ CC=C4O)=C2 $DTYPE ROOT:EST_LOGKOW $DATUM 8.800000000000000e-001 $DTYPE ROOT:EST_LOGWSOL $DATUM -2.624000000000000e+000 $MFMT $MIREG 6810 -ISIS- 12110212392D 22 22 0 0 0 0 0 0 0 0999 V2000 2.0625 -5.3000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.3458 -6.5417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.6333 -5.3000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0625 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 -4.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -4.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9333 -5.3083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 -5.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 -4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 -6.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 -6.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 -4.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 -7.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 -4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 -4.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -5.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -7.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 -4.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8083 -5.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 17 1 0 0 0 0 9 7 1 0 0 0 0 10 1 1 0 0 0 0 11 5 2 0 0 0 0 12 4 2 0 0 0 0 13 6 2 0 0 0 0 14 2 1 0 0 0 0 15 3 1 0 0 0 0 16 7 2 0 0 0 0 17 18 1 0 0 0 0 18 10 1 0 0 0 0 19 9 1 0 0 0 0 20 14 1 0 0 0 0 21 15 1 0 0 0 0 22 19 1 0 0 0 0 2 5 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6810 $DTYPE ROOT:REFERENCE $DATUM Hong,H.; Neamati,N.; Wang,S.; Nicklaus,M.C.; Mazumder,A.; Zhao,H.; Burke,+ T.R.,Jr.; Pommier,Y.; Milne,G.W.A., "Discovery of HIV-1 integrase inhibitors by + pharmacophore searching", J.Med.Chem., 40(6), 1997, 930-936 $DTYPE ROOT:MOLNAME $DATUM (NSC-642710) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 5.275724130399211e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 5.107905397309519e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.552841968657781e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 5.301029995663981e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 5.207608310501746e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.420216403383190e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 294 $DTYPE ROOT:SMILES $DATUM O=C1N(CO)C(N(COCNC(NCO)=O)C(N1CO)=O)=O $DTYPE ROOT:EST_LOGKOW $DATUM -2.520000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM 4.930000000000000e-001 $MFMT $MIREG 6811 -ISIS- 12110212392D 20 21 0 0 0 0 0 0 0 0999 V2000 2.4208 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -3.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -3.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -4.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -2.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -4.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -4.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8208 -4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -4.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 2 0 0 0 0 9 3 2 0 0 0 0 10 4 2 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 2 1 0 0 0 0 14 1 2 0 0 0 0 15 7 2 0 0 0 0 16 8 1 0 0 0 0 17 14 1 0 0 0 0 18 13 2 0 0 0 0 19 18 1 0 0 0 0 20 15 1 0 0 0 0 20 17 2 0 0 0 0 19 16 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6811 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Sunder,S.; Hong,H.; Wang,S.; Milne,G.W.A.; Pommier,Y+ .; Burke,T.R.,Jr., "Hydrazide-containing inhibitors of HIV-1 integrase", J.Med.C+ hem., 40(6), 1997, 937-941 $DTYPE ROOT:MOLNAME $DATUM 7 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 5.684029654543083e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 5.549750891680639e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.879426068794150e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 6.136677139879544e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 6.065501548756433e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 6.221848749616356e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 295 $DTYPE ROOT:SMILES $DATUM O=C(NNC(C1=CC=CC=C1O)=O)C(C=CC=C2)=C2O $DTYPE ROOT:EST_LOGKOW $DATUM 2.810000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -3.007000000000000e+000 $MFMT $MIREG 6812 -ISIS- 12110212392D 19 20 0 0 0 0 0 0 0 0999 V2000 2.4208 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -3.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -4.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -3.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -4.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -4.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8208 -4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -4.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 11 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 4 2 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 1 2 0 0 0 0 13 4 1 0 0 0 0 14 3 2 0 0 0 0 15 7 1 0 0 0 0 16 12 1 0 0 0 0 17 13 2 0 0 0 0 18 17 1 0 0 0 0 19 16 2 0 0 0 0 14 19 1 0 0 0 0 18 15 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6812 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Sunder,S.; Hong,H.; Wang,S.; Milne,G.W.A.; Pommier,Y+ .; Burke,T.R.,Jr., "Hydrazide-containing inhibitors of HIV-1 integrase", J.Med.C+ hem., 40(6), 1997, 937-941 $DTYPE ROOT:MOLNAME $DATUM 14 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 5.173925197299173e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 5.124938736608300e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.229147988357855e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 5.283996656365201e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 5.173925197299173e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.431798275933005e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 295 $DTYPE ROOT:SMILES $DATUM O=C(NNCC(C=CC=C2)=C2O)C1=CC=CC=C1O $DTYPE ROOT:EST_LOGKOW $DATUM 2.370000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -2.524000000000000e+000 $MFMT $MIREG 6813 -ISIS- 12110212392D 11 11 0 0 0 0 0 0 0 0999 V2000 2.4208 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -3.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -3.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -4.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 1 2 0 0 0 0 9 3 2 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 11 10 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6813 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Sunder,S.; Hong,H.; Wang,S.; Milne,G.W.A.; Pommier,Y+ .; Burke,T.R.,Jr., "Hydrazide-containing inhibitors of HIV-1 integrase", J.Med.C+ hem., 40(6), 1997, 937-941 $DTYPE ROOT:MOLNAME $DATUM 5 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.943095148663527e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.337242168318426e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.366531544420414e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.481486060122112e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 295 $DTYPE ROOT:SMILES $DATUM O=C(NN)C1=CC=CC=C1O $DTYPE ROOT:EST_LOGKOW $DATUM 6.700000000000000e-001 $DTYPE ROOT:EXP_LOGKOW $DATUM 6.000000000000000e-001 $DTYPE ROOT:EST_LOGWSOL $DATUM -2.440000000000000e-001 $MFMT $MIREG 6814 -ISIS- 12110212392D 24 26 0 0 0 0 0 0 0 0999 V2000 3.8917 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8708 -3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -4.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -3.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -3.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 -4.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -4.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -2.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -4.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8750 -4.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3000 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -4.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3125 -4.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0208 -3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -4.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0292 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 7 1 0 0 0 0 9 6 2 0 0 0 0 10 5 1 0 0 0 0 11 10 1 0 0 0 0 12 2 2 0 0 0 0 13 3 2 0 0 0 0 14 4 2 0 0 0 0 15 6 1 0 0 0 0 16 12 1 0 0 0 0 17 2 1 0 0 0 0 18 10 2 0 0 0 0 19 11 2 0 0 0 0 20 12 1 0 0 0 0 21 17 2 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 24 21 1 0 0 0 0 9 11 1 0 0 0 0 19 22 1 0 0 0 0 24 20 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6814 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Sunder,S.; Hong,H.; Wang,S.; Milne,G.W.A.; Pommier,Y+ .; Burke,T.R.,Jr., "Hydrazide-containing inhibitors of HIV-1 integrase", J.Med.C+ hem., 40(6), 1997, 937-941 $DTYPE ROOT:MOLNAME $DATUM 19 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 5.638272163982407e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 5.585026652029182e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.698970004336019e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 5.958607314841775e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 5.903089986991944e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 6.022276394711152e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 295 $DTYPE ROOT:SMILES $DATUM O=C(NNC(C(C=CC=C3)=C3O)=O)C2=CC1=CC=CC=C1C=C2O $DTYPE ROOT:EST_LOGKOW $DATUM 3.990000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -4.375000000000000e+000 $MFMT $MIREG 6815 -ISIS- 12110212392D 20 21 0 0 0 0 0 0 0 0999 V2000 3.8958 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -3.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 -3.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -4.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -2.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -4.7583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -4.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2833 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2958 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0083 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 6 1 0 0 0 0 8 2 2 0 0 0 0 9 1 2 0 0 0 0 10 3 2 0 0 0 0 11 4 2 0 0 0 0 12 5 2 0 0 0 0 13 8 1 0 0 0 0 14 5 1 0 0 0 0 15 2 1 0 0 0 0 16 9 1 0 0 0 0 17 8 1 0 0 0 0 18 16 1 0 0 0 0 19 15 2 0 0 0 0 20 19 1 0 0 0 0 12 18 1 0 0 0 0 20 17 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6815 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Sunder,S.; Hong,H.; Wang,S.; Milne,G.W.A.; Pommier,Y+ .; Burke,T.R.,Jr., "Hydrazide-containing inhibitors of HIV-1 integrase", J.Med.C+ hem., 40(6), 1997, 937-941 $DTYPE ROOT:MOLNAME $DATUM 23 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 5.040958607678906e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.892790030352131e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.267606240177032e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 5.236572006437063e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 5.148741651280925e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.346787486224656e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 295 $DTYPE ROOT:SMILES $DATUM O=C(NNC(C(C=CC=C2)=C2S)=O)C1=CCCC=C1O $DTYPE ROOT:EST_LOGKOW $DATUM 1.360000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -2.478000000000000e+000 $MFMT $MIREG 6816 -ISIS- 12110212392D 11 11 0 0 0 0 0 0 0 0999 V2000 3.8958 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -2.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -3.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -4.7792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 -3.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 3 1 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 10 1 0 0 0 0 7 11 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6816 $DTYPE ROOT:REFERENCE $DATUM Zhao,H.; Neamati,N.; Sunder,S.; Hong,H.; Wang,S.; Milne,G.W.A.; Pommier,Y+ .; Burke,T.R.,Jr., "Hydrazide-containing inhibitors of HIV-1 integrase", J.Med.C+ hem., 40(6), 1997, 937-941 $DTYPE ROOT:MOLNAME $DATUM 24 $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.099086932262331e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.154901959985743e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.240332155310369e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.301029995663981e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 295 $DTYPE ROOT:SMILES $DATUM O=C(NN)C1=CCCC=C1S $DTYPE ROOT:EST_LOGKOW $DATUM 4.400000000000000e-001 $DTYPE ROOT:EST_LOGWSOL $DATUM -8.220000000000000e-001 $MFMT $MIREG 6817 -ISIS- 12110212392D 26 28 0 0 0 0 0 0 0 0999 V2000 4.9153 -2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1005 -2.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1214 -3.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4971 -1.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5218 -3.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3158 -3.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8945 -1.8133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 -4.2323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -3.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6814 -0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5198 -2.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 -1.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 -1.0880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -2.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 -1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 -2.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8564 -1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 -0.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 -3.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0546 -1.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -2.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 -2.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 -3.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 -3.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 -0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 -4.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 0 0 0 3 11 1 0 0 0 0 11 14 1 0 0 0 0 4 12 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 5 1 1 0 0 0 0 15 17 1 0 0 0 0 6 5 2 0 0 0 0 16 17 1 0 0 0 0 7 2 1 0 0 0 0 15 18 2 0 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 4 2 2 0 0 0 0 1 3 2 0 0 0 0 11 12 2 0 0 0 0 19 16 2 0 0 0 0 20 17 2 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 19 1 0 0 0 0 24 21 1 0 0 0 0 25 20 1 0 0 0 0 21 22 2 0 0 0 0 2 1 1 0 0 0 0 23 26 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6817 $DTYPE ROOT:REFERENCE $DATUM Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Nicklaus,M.C.; Miln+ e,G.W.A.; Proksa,B.; Pommier,Y., "Depsides and depsidones as inhibitors of HIV-1+ integrase: discovery of novel inhibitors through 3D database searching", J.Med.+ Chem., 40(6), 1997, 942-951 $DTYPE ROOT:MOLNAME $DATUM 1 (NSC-685587) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 5.337242168318426e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 5.207608310501747e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.522878745280337e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 5.187086643357144e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.982966660701219e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.585026652029182e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 296 $DTYPE ROOT:SMILES $DATUM O=C(O)C(C(O)=C1C)=C(C)C(OC3=C(C=O)C(O)=CC(C)=C23)=C1OC2=O $DTYPE ROOT:EST_LOGKOW $DATUM 4.080000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.825000000000000e+000 $MFMT $MIREG 6818 -ISIS- 12110212392D 27 29 0 0 0 0 0 0 0 0999 V2000 7.4852 -3.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6704 -2.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6913 -3.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0670 -2.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0917 -4.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8857 -4.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4602 -2.6963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9034 -5.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5029 -4.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2513 -1.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5048 -5.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0897 -3.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3449 -3.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6104 -3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4276 -2.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2822 -2.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 -1.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7694 -1.9650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 -3.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6171 -2.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -3.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0148 -2.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1751 -4.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 -4.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 -1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5786 -1.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -5.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 13 14 1 0 0 0 0 3 12 1 0 0 0 0 14 15 1 0 0 0 0 4 16 1 0 0 0 0 12 16 2 0 0 0 0 15 17 1 0 0 0 0 5 1 1 0 0 0 0 16 18 1 0 0 0 0 6 5 2 0 0 0 0 17 18 1 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 8 1 0 0 0 0 4 2 2 0 0 0 0 19 14 2 0 0 0 0 20 15 2 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 19 1 0 0 0 0 24 21 1 0 0 0 0 25 20 1 0 0 0 0 21 22 2 0 0 0 0 1 3 2 0 0 0 0 17 26 2 0 0 0 0 12 13 1 0 0 0 0 23 27 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6818 $DTYPE ROOT:REFERENCE $DATUM Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Nicklaus,M.C.; Miln+ e,G.W.A.; Proksa,B.; Pommier,Y., "Depsides and depsidones as inhibitors of HIV-1+ integrase: discovery of novel inhibitors through 3D database searching", J.Med.+ Chem., 40(6), 1997, 942-951 $DTYPE ROOT:MOLNAME $DATUM 2 (NSC-657327) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 5.267606240177032e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 5.136677139879544e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.455931955649724e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 5.356547323513812e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 5.309803919971486e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.408935392973501e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 296 $DTYPE ROOT:SMILES $DATUM O=C(OC)C1=C(C)C(OC2=C(C=O)C(O)=CC(C)=C2C3=O)=C(O3)C(C)=C1O $DTYPE ROOT:EST_LOGKOW $DATUM 5.190000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -6.881000000000000e+000 $MFMT $MIREG 6819 -ISIS- 12110212392D 34 36 0 0 0 0 0 0 0 0999 V2000 7.1808 -4.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7626 -3.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -3.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3868 -5.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7873 -5.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9469 -2.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9219 -1.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6950 -0.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7158 -1.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9001 -0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7376 -2.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5771 -5.1331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3153 -1.0088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2973 -0.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1558 -3.7554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5989 -6.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1985 -5.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8792 0.5140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7853 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0404 -4.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 -4.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1232 -3.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 -3.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6426 -3.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4650 -3.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6859 -5.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 -3.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 -4.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7099 -3.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 -5.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 -2.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 -2.2802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2653 -6.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16 5 1 0 0 0 0 17 4 1 0 0 0 0 18 8 1 0 0 0 0 3 1 1 0 0 0 0 1 4 2 0 0 0 0 19 20 1 0 0 0 0 2 23 1 0 0 0 0 20 21 1 0 0 0 0 3 2 2 0 0 0 0 21 22 1 0 0 0 0 4 19 1 0 0 0 0 19 23 2 0 0 0 0 22 24 1 0 0 0 0 5 1 1 0 0 0 0 23 25 1 0 0 0 0 6 2 1 0 0 0 0 24 25 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 7 1 0 0 0 0 10 9 2 0 0 0 0 11 6 1 0 0 0 0 12 5 2 0 0 0 0 13 7 2 0 0 0 0 26 21 2 0 0 0 0 27 22 2 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 26 1 0 0 0 0 31 28 1 0 0 0 0 32 27 1 0 0 0 0 28 29 2 0 0 0 0 14 8 2 0 0 0 0 24 33 2 0 0 0 0 15 3 1 0 0 0 0 30 34 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6819 $DTYPE ROOT:REFERENCE $DATUM Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Nicklaus,M.C.; Miln+ e,G.W.A.; Proksa,B.; Pommier,Y., "Depsides and depsidones as inhibitors of HIV-1+ integrase: discovery of novel inhibitors through 3D database searching", J.Med.+ Chem., 40(6), 1997, 942-951 $DTYPE ROOT:MOLNAME $DATUM 3 (NSC-685588) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 5.309803919971486e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 5.119186407719209e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.657577319177793e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 5.337242168318426e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 5.142667503568732e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.698970004336019e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 296 $DTYPE ROOT:SMILES $DATUM O=C(C(C(O)=C(COC(\C=C\C(O)=O)=O)C(O3)=C1OC2=C(C=O)C(O)=CC(C)=C2C3=O)=C1C)+ O $DTYPE ROOT:EST_LOGKOW $DATUM 4.170000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -6.341000000000000e+000 $MFMT $MIREG 6820 -ISIS- 12110212392D 34 36 0 0 0 0 0 0 0 0999 V2000 9.8474 -2.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0535 -2.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0326 -1.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4293 -1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4540 -3.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2437 -2.8956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8224 -1.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2656 -3.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8651 -3.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0712 -3.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0889 -4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8829 -4.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9006 -5.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4520 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7071 -2.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9726 -2.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7899 -1.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6445 -1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3093 -0.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1317 -0.7865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1881 -0.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 -1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5869 -0.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9954 -0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 0.6688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7861 -0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9755 -1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3491 -2.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3731 -1.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9519 -3.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3746 -0.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9327 -0.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 14 18 2 0 0 0 0 17 19 1 0 0 0 0 5 1 1 0 0 0 0 18 20 1 0 0 0 0 6 5 2 0 0 0 0 19 20 1 0 0 0 0 7 3 1 0 0 0 0 8 5 1 0 0 0 0 22 21 1 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 24 23 1 0 0 0 0 11 12 1 0 0 0 0 12 10 1 0 0 0 0 26 25 2 0 0 0 0 13 11 1 0 0 0 0 25 27 1 0 0 0 0 3 1 1 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 2 14 1 0 0 0 0 28 17 2 0 0 0 0 29 16 2 0 0 0 0 30 28 1 0 0 0 0 27 28 1 0 0 0 0 31 30 2 0 0 0 0 32 31 1 0 0 0 0 29 31 1 0 0 0 0 15 16 1 0 0 0 0 25 33 1 0 0 0 0 33 23 1 0 0 0 0 24 21 1 0 0 0 0 3 4 2 0 0 0 0 19 34 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6820 $DTYPE ROOT:REFERENCE $DATUM Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Nicklaus,M.C.; Miln+ e,G.W.A.; Proksa,B.; Pommier,Y., "Depsides and depsidones as inhibitors of HIV-1+ integrase: discovery of novel inhibitors through 3D database searching", J.Med.+ Chem., 40(6), 1997, 942-951 $DTYPE ROOT:MOLNAME $DATUM 4 (NSC-685589) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.414539270491499e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.192464971931146e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.892790030352131e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.510041520575165e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.343901797987169e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.782516055786093e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 296 $DTYPE ROOT:SMILES $DATUM O=C(O)C(C(O)=CC(O3)=C1OC2=CC(O)=CC(CC(CCCCC)=O)=C2C3=O)=C1CCCCC $DTYPE ROOT:EST_LOGKOW $DATUM 5.030000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.947000000000000e+000 $MFMT $MIREG 6821 -ISIS- 12110212392D 34 36 0 0 0 0 0 0 0 0999 V2000 5.0208 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 -6.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 -6.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -7.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 -4.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -2.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -6.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4833 -7.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -4.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -3.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 -8.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 -8.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -5.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 -6.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4708 -5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -4.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 -6.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6250 -6.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -5.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3417 -5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 -1.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4498 -0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 -1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 6 3 1 0 0 0 0 7 3 2 0 0 0 0 8 12 2 0 0 0 0 9 6 1 0 0 0 0 10 1 1 0 0 0 0 11 5 2 0 0 0 0 12 11 1 0 0 0 0 13 15 2 0 0 0 0 14 2 1 0 0 0 0 15 10 1 0 0 0 0 16 6 2 0 0 0 0 17 1 2 0 0 0 0 18 7 1 0 0 0 0 19 18 2 0 0 0 0 20 14 2 0 0 0 0 21 8 1 0 0 0 0 22 11 1 0 0 0 0 23 14 1 0 0 0 0 24 4 1 0 0 0 0 25 19 1 0 0 0 0 26 15 1 0 0 0 0 27 24 1 0 0 0 0 28 26 1 0 0 0 0 29 30 1 0 0 0 0 30 27 1 0 0 0 0 31 29 1 0 0 0 0 7 13 1 0 0 0 0 16 19 1 0 0 0 0 2 8 1 0 0 0 0 28 32 1 0 0 0 0 2 4 2 0 0 0 0 32 33 1 0 0 0 0 3 1 1 0 0 0 0 33 34 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6821 $DTYPE ROOT:REFERENCE $DATUM Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Nicklaus,M.C.; Miln+ e,G.W.A.; Proksa,B.; Pommier,Y., "Depsides and depsidones as inhibitors of HIV-1+ integrase: discovery of novel inhibitors through 3D database searching", J.Med.+ Chem., 40(6), 1997, 942-951 $DTYPE ROOT:MOLNAME $DATUM 5 (NSC-685590) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 4.282329496997738e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.196542884351587e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.389339836910120e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 4.340083799930150e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.304518323509803e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.378823718224965e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 296 $DTYPE ROOT:SMILES $DATUM O=C1OC(CCCCC)=CC2=C1C(OC3=C(O)C=C(C(C(O)=O)=C3CCCCC)O)=CC(O)=C2 $DTYPE ROOT:EST_LOGKOW $DATUM 7.170000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -8.176000000000000e+000 $MFMT $MIREG 6822 -ISIS- 12110212392D 27 28 0 0 0 0 0 0 0 0999 V2000 0.3833 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0958 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -1.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 -2.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -3.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 -4.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -0.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7625 -3.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -1.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 10 1 0 0 0 0 7 1 2 0 0 0 0 8 6 2 0 0 0 0 9 2 2 0 0 0 0 10 3 1 0 0 0 0 11 14 2 0 0 0 0 12 2 1 0 0 0 0 13 15 2 0 0 0 0 14 7 1 0 0 0 0 15 6 1 0 0 0 0 16 3 2 0 0 0 0 17 5 1 0 0 0 0 18 12 2 0 0 0 0 19 4 1 0 0 0 0 20 17 2 0 0 0 0 21 9 1 0 0 0 0 22 11 1 0 0 0 0 23 12 1 0 0 0 0 24 7 1 0 0 0 0 25 8 1 0 0 0 0 26 13 1 0 0 0 0 27 23 1 0 0 0 0 5 11 1 0 0 0 0 13 9 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6822 $DTYPE ROOT:REFERENCE $DATUM Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Nicklaus,M.C.; Miln+ e,G.W.A.; Proksa,B.; Pommier,Y., "Depsides and depsidones as inhibitors of HIV-1+ integrase: discovery of novel inhibitors through 3D database searching", J.Med.+ Chem., 40(6), 1997, 942-951 $DTYPE ROOT:MOLNAME $DATUM 6 (NSC-685591) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.204815410317576e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.214670164989233e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.356547323513812e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.443697499232712e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 296 $DTYPE ROOT:SMILES $DATUM O=C(OC2=C(C)C(C(OC)=O)=C(C(C)=C2)O)C(C(O)=C1C=O)=C(C)C=C1O $DTYPE ROOT:EST_LOGKOW $DATUM 6.860000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -7.211000000000000e+000 $MFMT $MIREG 6823 -ISIS- 12110212392D 25 27 0 0 1 0 0 0 0 0999 V2000 5.3500 -3.9208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9500 -3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7583 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7583 -3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -2.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 -5.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -5.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -1.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -2.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -5.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -2.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -4.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 6 2 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 2 2 0 0 0 0 11 7 1 0 0 0 0 12 3 2 0 0 0 0 13 10 1 0 0 0 0 14 4 1 0 0 0 0 15 7 1 0 0 0 0 16 5 2 0 0 0 0 17 14 2 0 0 0 0 18 15 2 0 0 0 0 19 8 1 0 0 0 0 20 10 1 0 0 0 0 21 11 1 0 0 0 0 22 13 1 0 0 0 0 23 14 1 0 0 0 0 24 15 1 0 0 0 0 6 9 1 0 0 0 0 12 8 1 0 0 0 0 13 11 2 0 0 0 0 1 25 1 1 0 0 0 M END $DTYPE ROOT:ID $DATUM 6823 $DTYPE ROOT:REFERENCE $DATUM Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Nicklaus,M.C.; Miln+ e,G.W.A.; Proksa,B.; Pommier,Y., "Depsides and depsidones as inhibitors of HIV-1+ integrase: discovery of novel inhibitors through 3D database searching", J.Med.+ Chem., 40(6), 1997, 942-951 $DTYPE ROOT:MOLNAME $DATUM 11 (NSC-685596) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):ACTIVITY $DATUM 3.898252926053634e+000 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.824198367151721e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 3.987584625237567e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):ACTIVITY $DATUM 3.907630300370879e+000 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.751781438809925e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.153044674980176e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 296 $DTYPE ROOT:SMILES $DATUM O=C([C@]2(C)C1=C(O)C(C)=C(O)C(C(C)=O)=C1OC2=C3)C(C(C)=O)=C3O $DTYPE ROOT:EST_LOGKOW $DATUM 9.900000000000000e-001 $DTYPE ROOT:EST_LOGWSOL $DATUM -1.972000000000000e+000 $MFMT $MIREG 6824 -ISIS- 12110212392D 29 31 0 0 0 0 0 0 0 0999 V2000 9.4757 -3.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8423 -1.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2668 -3.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4458 -2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2379 -2.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2926 -4.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5006 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5263 -5.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3184 -5.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3400 -6.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8689 -2.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1304 -3.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3970 -2.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2090 -2.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0543 -2.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7209 -1.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5391 -1.5456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2129 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8204 -0.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4181 -0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4461 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2618 0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3965 -1.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7700 -3.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 -2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -3.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3686 -3.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3536 -0.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 0 0 0 0 11 15 2 0 0 0 0 14 16 1 0 0 0 0 5 4 1 0 0 0 0 15 17 1 0 0 0 0 6 1 1 0 0 0 0 16 17 1 0 0 0 0 7 6 1 0 0 0 0 8 9 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 4 3 1 0 0 0 0 19 18 2 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 1 11 1 0 0 0 0 18 24 1 0 0 0 0 11 12 1 0 0 0 0 2 15 1 0 0 0 0 12 13 1 0 0 0 0 3 1 2 0 0 0 0 24 14 2 0 0 0 0 25 13 2 0 0 0 0 26 24 1 0 0 0 0 27 26 2 0 0 0 0 28 27 1 0 0 0 0 25 27 1 0 0 0 0 13 14 1 0 0 0 0 16 29 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6824 $DTYPE ROOT:REFERENCE $DATUM Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Nicklaus,M.C.; Miln+ e,G.W.A.; Proksa,B.; Pommier,Y., "Depsides and depsidones as inhibitors of HIV-1+ integrase: discovery of novel inhibitors through 3D database searching", J.Med.+ Chem., 40(6), 1997, 942-951 $DTYPE ROOT:MOLNAME $DATUM 13 (NSC-31867) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.222573177610689e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.374687549038326e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.406713932979542e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.551293680094920e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 296 $DTYPE ROOT:SMILES $DATUM OC1=CC(O3)=C(OC2=CC(O)=CC(C(CCCC)=O)=C2C3=O)C(CCCCC)=C1 $DTYPE ROOT:EST_LOGKOW $DATUM 5.630000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -7.446000000000000e+000 $MFMT $MIREG 6825 -ISIS- 12110212392D 28 31 0 0 0 0 0 0 0 0999 V2000 6.7224 -3.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9335 -3.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1926 -4.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3084 -2.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9076 -2.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 -4.7157 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6920 -4.9865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0219 -4.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7016 -2.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 -5.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4927 -1.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2876 -1.2326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3270 -3.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5863 -3.6752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8476 -3.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6649 -2.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5195 -2.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 -1.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 -1.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 -3.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 -2.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4409 -3.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 -2.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -4.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8303 -4.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8161 -1.1177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8076 -5.2591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 13 14 1 0 0 0 0 13 2 1 0 0 0 0 14 15 1 0 0 0 0 3 1 1 0 0 0 0 15 16 1 0 0 0 0 4 5 2 0 0 0 0 13 17 2 0 0 0 0 16 18 1 0 0 0 0 5 1 1 0 0 0 0 17 19 1 0 0 0 0 6 2 1 0 0 0 0 18 19 1 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 11 1 0 0 0 0 7 6 1 0 0 0 0 20 15 2 0 0 0 0 21 16 2 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 20 1 0 0 0 0 25 22 1 0 0 0 0 26 21 1 0 0 0 0 22 23 2 0 0 0 0 17 4 1 0 0 0 0 18 27 2 0 0 0 0 24 28 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6825 $DTYPE ROOT:REFERENCE $DATUM Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Nicklaus,M.C.; Miln+ e,G.W.A.; Proksa,B.; Pommier,Y., "Depsides and depsidones as inhibitors of HIV-1+ integrase: discovery of novel inhibitors through 3D database searching", J.Med.+ Chem., 40(6), 1997, 942-951 $DTYPE ROOT:MOLNAME $DATUM 14 (NSC-87509) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.721246399047171e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.795880017344075e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.899629454882437e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.207608310501746e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 296 $DTYPE ROOT:SMILES $DATUM O=C(O2)C1=C(C2O)C(OC3=C(C=O)C(O)=CC(C)=C34)=C(C(CO)=C1O)OC4=O $DTYPE ROOT:EST_LOGKOW $DATUM 2.000000000000000e-001 $DTYPE ROOT:EST_LOGWSOL $DATUM -1.624000000000000e+000 $MFMT $MIREG 6826 -ISIS- 12110212392D 28 31 0 0 0 0 0 0 0 0999 V2000 5.2089 -2.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4217 -3.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6801 -3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3878 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 -4.0298 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1886 -4.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 -1.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5095 -3.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1799 -1.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 -4.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8109 -2.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 -2.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -2.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 -1.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 -1.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 -1.1983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 -3.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 -1.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 -2.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 -2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9001 -4.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 -4.5828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 -3.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4764 -3.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 -0.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 2 1 0 0 0 0 13 14 1 0 0 0 0 3 1 1 0 0 0 0 14 15 1 0 0 0 0 4 1 1 0 0 0 0 12 16 2 0 0 0 0 15 17 1 0 0 0 0 5 2 1 0 0 0 0 16 18 1 0 0 0 0 6 3 1 0 0 0 0 17 18 1 0 0 0 0 7 4 2 0 0 0 0 8 3 2 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 11 7 1 0 0 0 0 6 5 1 0 0 0 0 16 7 1 0 0 0 0 2 1 2 0 0 0 0 19 14 2 0 0 0 0 20 15 2 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 19 1 0 0 0 0 24 23 2 0 0 0 0 25 21 1 0 0 0 0 26 20 1 0 0 0 0 27 25 1 0 0 0 0 21 22 2 0 0 0 0 12 13 1 0 0 0 0 17 28 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6826 $DTYPE ROOT:REFERENCE $DATUM Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Nicklaus,M.C.; Miln+ e,G.W.A.; Proksa,B.; Pommier,Y., "Depsides and depsidones as inhibitors of HIV-1+ integrase: discovery of novel inhibitors through 3D database searching", J.Med.+ Chem., 40(6), 1997, 942-951 $DTYPE ROOT:MOLNAME $DATUM 15 (NSC-87511) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 5.356547323513812e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.537602002101044e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 5.585026652029182e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.721246399047171e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 296 $DTYPE ROOT:SMILES $DATUM O=C(O2)C(C(O)=C1C)=C(C2O)C(OC3=C(C=O)C(OC)=CC(C)=C34)=C1OC4=O $DTYPE ROOT:EST_LOGKOW $DATUM 8.000000000000000e-001 $DTYPE ROOT:EST_LOGWSOL $DATUM -2.192000000000000e+000 $MFMT $MIREG 6827 -ISIS- 12110212392D 26 28 0 0 0 0 0 0 0 0999 V2000 5.8317 -3.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4622 -2.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0409 -3.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8557 -2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0160 -4.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 -4.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2739 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4117 -5.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4161 -0.9468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5446 -3.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9048 -2.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3336 -3.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3636 -4.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5114 -2.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5770 -4.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9724 -5.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3012 -2.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0817 -1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4781 -1.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9348 -3.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1911 -3.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4467 -3.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2597 -2.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1158 -2.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7701 -1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5951 -1.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 5 8 2 0 0 0 0 1 22 2 0 0 0 0 10 20 1 0 0 0 0 11 24 1 0 0 0 0 12 10 2 0 0 0 0 13 10 1 0 0 0 0 14 12 1 0 0 0 0 15 13 2 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 18 11 1 0 0 0 0 19 17 1 0 0 0 0 11 14 2 0 0 0 0 25 9 2 0 0 0 0 2 23 2 0 0 0 0 20 21 1 0 0 0 0 3 1 1 0 0 0 0 21 22 1 0 0 0 0 4 2 1 0 0 0 0 22 23 1 0 0 0 0 5 1 1 0 0 0 0 20 24 2 0 0 0 0 23 25 1 0 0 0 0 6 3 1 0 0 0 0 24 26 1 0 0 0 0 7 2 1 0 0 0 0 25 26 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6827 $DTYPE ROOT:REFERENCE $DATUM Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Nicklaus,M.C.; Miln+ e,G.W.A.; Proksa,B.; Pommier,Y., "Depsides and depsidones as inhibitors of HIV-1+ integrase: discovery of novel inhibitors through 3D database searching", J.Med.+ Chem., 40(6), 1997, 942-951 $DTYPE ROOT:MOLNAME $DATUM 16 (NSC-92186) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.769551078621726e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.821023052706830e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.910094888560602e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.275724130399211e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 296 $DTYPE ROOT:SMILES $DATUM OC1=CC(C)=C(C3=O)C(OC2=C(O3)C(C)=C(OC)C=C2C(O)=O)=C1C=O $DTYPE ROOT:EST_LOGKOW $DATUM 3.660000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.465000000000000e+000 $MFMT $MIREG 6828 -ISIS- 12110212392D 25 27 0 0 0 0 0 0 0 0999 V2000 5.4010 -1.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0087 -1.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0426 -2.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8297 -2.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8007 -1.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5791 -0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8563 -3.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 -0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4317 -2.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6933 -2.7811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 -2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 -1.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 -1.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 -0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 -0.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9581 -1.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 -2.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3515 -1.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 -3.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 -1.6950 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 -4.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 -3.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 -0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9119 -0.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 0 0 0 9 13 2 0 0 0 0 12 14 1 0 0 0 0 5 2 1 0 0 0 0 13 15 1 0 0 0 0 6 1 1 0 0 0 0 14 15 1 0 0 0 0 7 3 1 0 0 0 0 8 5 1 0 0 0 0 2 4 1 0 0 0 0 1 13 1 0 0 0 0 9 10 1 0 0 0 0 2 1 2 0 0 0 0 10 11 1 0 0 0 0 3 9 1 0 0 0 0 16 11 2 0 0 0 0 17 12 2 0 0 0 0 18 19 2 0 0 0 0 19 17 1 0 0 0 0 20 16 1 0 0 0 0 21 19 1 0 0 0 0 22 20 2 0 0 0 0 23 18 1 0 0 0 0 24 17 1 0 0 0 0 16 18 1 0 0 0 0 11 12 1 0 0 0 0 14 25 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6828 $DTYPE ROOT:REFERENCE $DATUM Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Nicklaus,M.C.; Miln+ e,G.W.A.; Proksa,B.; Pommier,Y., "Depsides and depsidones as inhibitors of HIV-1+ integrase: discovery of novel inhibitors through 3D database searching", J.Med.+ Chem., 40(6), 1997, 942-951 $DTYPE ROOT:MOLNAME $DATUM 17 (NSC-646008) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 5.568636235841012e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.657577319177793e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 5.568636235841012e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.795880017344075e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 296 $DTYPE ROOT:SMILES $DATUM CC1=C(C=C(C(OC2=C3C=O)=C1OC(C2=C(C)C(Cl)=C3O)=O)C)OC $DTYPE ROOT:EST_LOGKOW $DATUM 5.310000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -6.909000000000000e+000 $MFMT $MIREG 6829 -ISIS- 12110212392D 29 29 0 0 0 0 0 0 0 0999 V2000 1.1627 -4.1442 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.8890 -2.9133 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8846 -3.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 -2.4925 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6889 -4.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 -2.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9748 -3.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 -2.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 -2.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4489 -3.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 -3.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 -2.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 -4.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4668 -2.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1764 -2.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7485 -2.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8947 -2.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 -4.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 -4.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0389 -2.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9704 -2.8889 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.6064 -2.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 -2.9245 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3125 -3.7478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0343 -2.9676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 -2.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -1.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3226 -2.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 7 1 0 0 0 0 6 4 1 0 0 0 0 7 21 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 1 2 0 0 0 0 11 12 2 0 0 0 0 12 26 1 0 0 0 0 13 5 2 0 0 0 0 14 16 1 0 0 0 0 15 14 2 0 0 0 0 16 20 2 0 0 0 0 17 15 1 0 0 0 0 18 1 1 0 0 0 0 19 1 1 0 0 0 0 20 23 1 0 0 0 0 21 9 1 0 0 0 0 22 17 2 0 0 0 0 23 8 1 0 0 0 0 24 23 1 0 0 0 0 25 28 1 0 0 0 0 26 21 1 0 0 0 0 27 4 1 0 0 0 0 28 22 1 0 0 0 0 5 11 1 0 0 0 0 4 29 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6829 $DTYPE ROOT:REFERENCE $DATUM Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Nicklaus,M.C.; Miln+ e,G.W.A.; Proksa,B.; Pommier,Y., "Depsides and depsidones as inhibitors of HIV-1+ integrase: discovery of novel inhibitors through 3D database searching", J.Med.+ Chem., 40(6), 1997, 942-951 $DTYPE ROOT:MOLNAME $DATUM 19 (NSC-339638) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.929223537156565e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.384049948343599e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.278189384787454e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.892790030352131e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 296 $DTYPE ROOT:SMILES $DATUM O=P(O)(O)OC(CC(O)/C=C/C=C/C=C/CO)C(C)(O)/C=C/C1OC(C=CC1)=O $DTYPE ROOT:EST_LOGKOW $DATUM 1.200000000000000e-001 $DTYPE ROOT:EST_LOGWSOL $DATUM -2.440000000000000e+000 $MFMT $MIREG 6830 -ISIS- 12110212392D 38 39 0 0 0 0 0 0 0 0999 V2000 1.9833 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -3.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -2.1208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 -3.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8250 0.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1167 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -0.8917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6917 -1.3167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9792 -1.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6958 -2.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1125 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -3.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6875 -2.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1167 -2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -4.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -3.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 -4.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5417 -0.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8208 1.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6833 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 0.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -1.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3917 0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -0.8958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 -1.3125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9708 0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 -0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 10 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 1 1 0 0 0 0 10 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 13 11 1 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 16 31 1 0 0 0 0 17 12 1 0 0 0 0 18 11 1 0 0 0 0 19 3 2 0 0 0 0 20 4 2 0 0 0 0 21 4 2 0 0 0 0 22 3 2 0 0 0 0 23 5 2 0 0 0 0 24 5 2 0 0 0 0 25 6 2 0 0 0 0 26 6 2 0 0 0 0 27 9 2 0 0 0 0 28 10 1 0 0 0 0 29 18 2 0 0 0 0 30 17 2 0 0 0 0 31 28 2 0 0 0 0 32 15 2 0 0 0 0 33 12 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 33 1 0 0 0 0 37 18 1 0 0 0 0 38 17 1 0 0 0 0 32 27 1 0 0 0 0 16 8 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6830 $DTYPE ROOT:REFERENCE $DATUM Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Nicklaus,M.C.; Miln+ e,G.W.A.; Proksa,B.; Pommier,Y., "Depsides and depsidones as inhibitors of HIV-1+ integrase: discovery of novel inhibitors through 3D database searching", J.Med.+ Chem., 40(6), 1997, 942-951 $DTYPE ROOT:MOLNAME $DATUM 21 (NSC-505719) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.086186147616283e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.345823458122039e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.292429823902063e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.366531544420414e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 296 $DTYPE ROOT:SMILES $DATUM O=N(C1=CC(N(=O)=O)=CC=C1NC(CSSCC(C(O)=O)NC(C=C2)=C(C=C2N(=O)=O)N(=O)=O)C(+ O)=O)=O $DTYPE ROOT:EST_LOGKOW $DATUM 2.640000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -5.230000000000000e+000 $MFMT $MIREG 6831 -ISIS- 12110212392D 22 23 0 0 0 0 0 0 0 0999 V2000 0.5708 -0.7250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5750 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 -0.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 0.5458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4458 -1.5458 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.1042 -0.2417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 -1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 -1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -3.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -1.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -0.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 1.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -1.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -1.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 13 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 2 2 0 0 0 0 10 12 1 0 0 0 0 11 6 1 0 0 0 0 12 7 2 0 0 0 0 13 16 1 0 0 0 0 14 9 1 0 0 0 0 15 5 2 0 0 0 0 16 9 1 0 0 0 0 17 8 2 0 0 0 0 18 5 1 0 0 0 0 19 5 1 0 0 0 0 20 7 1 0 0 0 0 21 8 1 0 0 0 0 22 12 1 0 0 0 0 11 4 1 0 0 0 0 14 10 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6831 $DTYPE ROOT:REFERENCE $DATUM Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Nicklaus,M.C.; Miln+ e,G.W.A.; Proksa,B.; Pommier,Y., "Depsides and depsidones as inhibitors of HIV-1+ integrase: discovery of novel inhibitors through 3D database searching", J.Med.+ Chem., 40(6), 1997, 942-951 $DTYPE ROOT:MOLNAME $DATUM 22 (NSC-601295) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.037630664329979e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.124360062995832e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.029653123769907e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.498940737782249e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 296 $DTYPE ROOT:SMILES $DATUM O=P(O)(O)OCC2=C(C(O)=C(C)N=C2)C(SC1)NC1C(O)=O $DTYPE ROOT:EST_LOGKOW $DATUM -3.530000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -8.120000000000001e-001 $MFMT $MIREG 6832 -ISIS- 12110212392D 22 24 0 0 0 0 0 0 0 0999 V2000 4.7833 -0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 0.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9208 1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5083 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 0.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9333 -0.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 7 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 1 2 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 11 8 1 0 0 0 0 12 14 2 0 0 0 0 13 4 2 0 0 0 0 14 2 1 0 0 0 0 15 6 1 0 0 0 0 16 10 2 0 0 0 0 17 9 2 0 0 0 0 18 15 2 0 0 0 0 19 3 1 0 0 0 0 20 7 1 0 0 0 0 21 9 1 0 0 0 0 22 10 1 0 0 0 0 11 5 2 0 0 0 0 18 14 1 0 0 0 0 12 13 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6832 $DTYPE ROOT:REFERENCE $DATUM Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Nicklaus,M.C.; Miln+ e,G.W.A.; Proksa,B.; Pommier,Y., "Depsides and depsidones as inhibitors of HIV-1+ integrase: discovery of novel inhibitors through 3D database searching", J.Med.+ Chem., 40(6), 1997, 942-951 $DTYPE ROOT:MOLNAME $DATUM 23 (NSC-12884) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 5.119186407719209e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 5.214670164989233e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 5.008773924307505e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 5.214670164989233e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 296 $DTYPE ROOT:SMILES $DATUM O=C(O)C3=CN=C2C1=C(O)C(C(O)=O)=CN=C1C=CC2=C3O $DTYPE ROOT:EST_LOGKOW $DATUM 2.800000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -4.887000000000000e+000 $MFMT $MIREG 6833 -ISIS- 12110212392D 39 43 0 0 0 0 0 0 0 0999 V2000 0.3918 -0.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 -0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 -1.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3351 0.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 -0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 0.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 -1.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1583 -0.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1480 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8749 -1.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 0.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 0.2884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 -1.3742 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3667 -2.1625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1917 -2.1625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7833 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7708 -2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -0.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -3.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -3.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -4.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -4.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 -2.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0708 -2.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 4 1 0 0 0 0 4 5 2 0 0 0 0 10 9 1 0 0 0 0 11 9 2 0 0 0 0 12 13 1 0 0 0 0 13 10 2 0 0 0 0 14 11 1 0 0 0 0 15 12 1 0 0 0 0 12 14 2 0 0 0 0 9 16 1 0 0 0 0 1 8 1 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 18 17 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 16 18 1 0 0 0 0 8 17 1 0 0 0 0 21 8 1 0 0 0 0 22 19 1 0 0 0 0 23 20 1 0 0 0 0 24 22 1 0 0 0 0 25 23 2 0 0 0 0 26 22 2 0 0 0 0 27 23 1 0 0 0 0 28 25 1 0 0 0 0 29 24 2 0 0 0 0 30 19 2 0 0 0 0 31 20 2 0 0 0 0 32 28 2 0 0 0 0 33 36 2 0 0 0 0 34 24 1 0 0 0 0 35 25 1 0 0 0 0 36 26 1 0 0 0 0 37 27 2 0 0 0 0 38 33 1 0 0 0 0 39 32 1 0 0 0 0 21 16 1 0 0 0 0 29 33 1 0 0 0 0 37 32 1 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6833 $DTYPE ROOT:REFERENCE $DATUM Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Nicklaus,M.C.; Miln+ e,G.W.A.; Proksa,B.; Pommier,Y., "Depsides and depsidones as inhibitors of HIV-1+ integrase: discovery of novel inhibitors through 3D database searching", J.Med.+ Chem., 40(6), 1997, 942-951 $DTYPE ROOT:MOLNAME $DATUM 24 (NSC-625546) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 3.772627557710364e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 3.783570169123749e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 3.844663962534938e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 3.890421453095613e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 296 $DTYPE ROOT:SMILES $DATUM OC1=CC=C(C=C1)C(O3)C(C(C(C(O)=C4)=CC=C4O)=O)C(C3C2=CC=C(O)C=C2)C(C(C=C5)=+ C(O)C=C5O)=O $DTYPE ROOT:EST_LOGKOW $DATUM 4.410000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -6.241000000000000e+000 $MFMT $MIREG 6834 -ISIS- 12110212392D 23 25 0 0 0 0 0 0 0 0999 V2000 4.0875 -3.1917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9167 -3.1917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8375 -2.4042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1750 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -1.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 -4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -3.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8708 -4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6958 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -2.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8708 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -5.0417 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.4583 -5.0417 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.9458 -3.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -2.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -1.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9636 -2.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 11 1 0 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 2 1 0 0 0 0 11 8 2 0 0 0 0 12 14 2 0 0 0 0 13 3 1 0 0 0 0 14 8 1 0 0 0 0 15 7 1 0 0 0 0 16 1 1 0 0 0 0 17 2 1 0 0 0 0 18 6 1 0 0 0 0 19 11 1 0 0 0 0 20 9 1 0 0 0 0 21 12 1 0 0 0 0 22 13 1 0 0 0 0 5 4 1 0 0 0 0 15 13 1 0 0 0 0 9 6 2 0 0 0 0 4 23 2 0 0 0 0 M END $DTYPE ROOT:ID $DATUM 6834 $DTYPE ROOT:REFERENCE $DATUM Neamati,N.; Hong,H.; Mazumder,A.; Wang,S.; Sunder,S.; Nicklaus,M.C.; Miln+ e,G.W.A.; Proksa,B.; Pommier,Y., "Depsides and depsidones as inhibitors of HIV-1+ integrase: discovery of novel inhibitors through 3D database searching", J.Med.+ Chem., 40(6), 1997, 942-951 $DTYPE ROOT:MOLNAME $DATUM 25 (NSC-615490) $DTYPE ROOT:BIOL_ACT(1):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(1):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(1):MIN $DATUM 4.189095719331299e+000 $DTYPE ROOT:BIOL_ACT(1):MAX $DATUM 4.542118103266008e+000 $DTYPE ROOT:BIOL_ACT(1):AID $DATUM 1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(8):KEYWORD $DATUM 3'-processing $DTYPE ROOT:BIOL_ACT(1):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:BIOL_ACT(2):RECEPTOR $DATUM HIV-1 IN $DTYPE ROOT:BIOL_ACT(2):ACT_TYPE $DATUM IC50 $DTYPE ROOT:BIOL_ACT(2):MIN $DATUM 4.299296282854980e+000 $DTYPE ROOT:BIOL_ACT(2):MAX $DATUM 4.614393726401688e+000 $DTYPE ROOT:BIOL_ACT(2):AID $DATUM 2 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(1):KEYWORD $DATUM enzyme $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(2):KEYWORD $DATUM integrase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(3):KEYWORD $DATUM nucleotidyl transferase $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(4):KEYWORD $DATUM recombinant $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(5):KEYWORD $DATUM wild type HIV-1 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(6):KEYWORD $DATUM AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(7):KEYWORD $DATUM [32P]AE118 $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(8):KEYWORD $DATUM 5'-integration $DTYPE ROOT:BIOL_ACT(2):KEYWORDS(9):KEYWORD $DATUM inhibitor $DTYPE ROOT:SID $DATUM 296 $DTYPE ROOT:SMILES $DATUM OC(C2O1)(OCC2O)C(CC3=C(Br)C(Br)=C(O)C(O)=C3)(O)C1=O $DTYPE ROOT:EST_LOGKOW $DATUM 3.210000000000000e+000 $DTYPE ROOT:EST_LOGWSOL $DATUM -4.682000000000000e+000 $MFMT $MIREG 6835 -ISIS- 12110212392D 19 21 0 0 0 0 0 0 0 0999 V2000 3.2958 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 -2.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4458 -2.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -1.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -1.1792 0.