smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2nc(N3CC[NH+](CCO)CC3)n(C[C@@H](O)COc3ccc(Cl)cc3Cl)c2c(=O)[nH]c1=O ZINC000001266043 551634034 /nfs/dbraw/zinc/63/40/34/551634034.db2.gz CRPBPKHUFZRPDT-CQSZACIVSA-N 1 1 513.382 0.284 50 0 KCAAMO O=C(CCS(=O)(=O)CCN1CCCC1)NCCCCCCNC(=O)CCS(=O)(=O)CC[NH+]1CCCC1 ZINC000004064086 552431926 /nfs/dbraw/zinc/43/19/26/552431926.db2.gz RPNBQYQUHDDWIS-UHFFFAOYSA-N 1 1 550.788 0.581 50 0 KCAAMO NC(=O)C1(N2CCCCC2)CCN(S(=O)(=O)c2ccccc2S(=O)(=O)N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)CC1 ZINC000004574417 552468259 /nfs/dbraw/zinc/46/82/59/552468259.db2.gz NAZGUOACXSMSLK-UHFFFAOYSA-N 1 1 624.830 0.676 50 0 KCAAMO O=C(CCS(=O)(=O)CCN1CCCCCC1)NCNC(=O)CCS(=O)(=O)CC[NH+]1CCCCCC1 ZINC000006073442 552521283 /nfs/dbraw/zinc/52/12/83/552521283.db2.gz UDKCXZGSGUSGSE-UHFFFAOYSA-N 1 1 536.761 0.538 50 0 KCAAMO CC1CCN(CCS(=O)(=O)CCC(=O)NCNC(=O)CCS(=O)(=O)CC[NH+]2CCC(C)CC2)CC1 ZINC000006142587 552543991 /nfs/dbraw/zinc/54/39/91/552543991.db2.gz VQVWHYNVUOWXIH-UHFFFAOYSA-N 1 1 536.761 0.250 50 0 KCAAMO COc1cc(C(=O)OCCn2c(=O)c3c(nc(N4CC[NH+](C)CC4)n3C)n(C)c2=O)cc(OC)c1OC ZINC000008426129 553017846 /nfs/dbraw/zinc/01/78/46/553017846.db2.gz NSNDPHOSXSXXCC-UHFFFAOYSA-N 1 1 516.555 0.068 50 0 KCAAMO COc1cc(C(=O)OCCn2c(N3CC[NH+](C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC ZINC000008817861 553153080 /nfs/dbraw/zinc/15/30/80/553153080.db2.gz QRMDCHXLHNULLP-UHFFFAOYSA-N 1 1 516.555 0.068 50 0 KCAAMO O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCC[N@H+]1CCc2ccccc2C1 ZINC000009963032 553320800 /nfs/dbraw/zinc/32/08/00/553320800.db2.gz YZCLWVFAVRBXHO-UHFFFAOYSA-N 1 1 528.631 0.998 50 0 KCAAMO C[C@@H]1C[C@H](C)C[N@H+](CCCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1 ZINC000015943905 553543635 /nfs/dbraw/zinc/54/36/35/553543635.db2.gz LCYXHZHCQLGKBO-KDURUIRLSA-N 1 1 508.641 0.917 50 0 KCAAMO CC[NH+]1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCN(c5ncccn5)CC4)c3c2=O)CC1 ZINC000017357057 553594202 /nfs/dbraw/zinc/59/42/02/553594202.db2.gz FZSIKUAPSMTUMJ-UHFFFAOYSA-N 1 1 546.679 0.231 50 0 KCAAMO COc1ccc(-n2nc(C(=O)NCC(=O)NCCC[NH+]3CCOCC3)c3ccccc3c2=O)c(OC)c1 ZINC000020103948 553687989 /nfs/dbraw/zinc/68/79/89/553687989.db2.gz RGEOJLNFDVZXMH-UHFFFAOYSA-N 1 1 509.563 0.971 50 0 KCAAMO COc1ccc(-n2nc(C(=O)NCC(=O)NCCC[NH+]3CCOCC3)c3ccccc3c2=O)cc1OC ZINC000020104212 553688164 /nfs/dbraw/zinc/68/81/64/553688164.db2.gz JHUOINWHOQSZJH-UHFFFAOYSA-N 1 1 509.563 0.971 50 0 KCAAMO COc1ccc(-n2nc(C(=O)NCC(=O)NCCC[NH+]3CCN(C)CC3)c3ccccc3c2=O)cc1OC ZINC000020104222 553688135 /nfs/dbraw/zinc/68/81/35/553688135.db2.gz OYBZTIAKZJCFGD-UHFFFAOYSA-N 1 1 522.606 0.886 50 0 KCAAMO Cn1c2nc(N3CC[NH+](CCO)CC3)n(CCSc3nc4ccccc4s3)c2c(=O)n(C)c1=O ZINC000020267316 553630715 /nfs/dbraw/zinc/63/07/15/553630715.db2.gz YYWCDZCNHHKPFM-UHFFFAOYSA-N 1 1 501.638 0.950 50 0 KCAAMO CC[NH+]1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1 ZINC000020286535 553632431 /nfs/dbraw/zinc/63/24/31/553632431.db2.gz LHRICEDWPQSRIJ-OAQYLSRUSA-N 1 1 513.620 0.291 50 0 KCAAMO CC[NH+]1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1 ZINC000020286538 553632463 /nfs/dbraw/zinc/63/24/63/553632463.db2.gz LHRICEDWPQSRIJ-NRFANRHFSA-N 1 1 513.620 0.291 50 0 KCAAMO CN(CC(=O)NCCC[N@@H+](C)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000020286742 553632749 /nfs/dbraw/zinc/63/27/49/553632749.db2.gz YXNJIIYAQJLNDN-UHFFFAOYSA-N 1 1 501.609 0.496 50 0 KCAAMO CC[N@@H+](CCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)Cc1ccccc1 ZINC000020286745 553632712 /nfs/dbraw/zinc/63/27/12/553632712.db2.gz PCZZZWMUTFMJKN-UHFFFAOYSA-N 1 1 515.636 0.886 50 0 KCAAMO Cn1c2nc(N3CC[NH+](CCO)CC3)n(C[C@H](O)COc3ccc(Cl)cc3Cl)c2c(=O)[nH]c1=O ZINC000020289959 553634876 /nfs/dbraw/zinc/63/48/76/553634876.db2.gz CRPBPKHUFZRPDT-AWEZNQCLSA-N 1 1 513.382 0.284 50 0 KCAAMO O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020355308 553641067 /nfs/dbraw/zinc/64/10/67/553641067.db2.gz LXHKLDLLIJYYFH-UHFFFAOYSA-N 1 1 514.604 0.777 50 0 KCAAMO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCC[NH+]2CCOCC2)C(=O)CO3)C1 ZINC000020355443 553641458 /nfs/dbraw/zinc/64/14/58/553641458.db2.gz IILSGMQLKQUTGR-RTBURBONSA-N 1 1 508.641 0.917 50 0 KCAAMO C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCC[NH+]2CCOCC2)C(=O)CO3)C1 ZINC000020355444 553641412 /nfs/dbraw/zinc/64/14/12/553641412.db2.gz IILSGMQLKQUTGR-KDURUIRLSA-N 1 1 508.641 0.917 50 0 KCAAMO C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCC[NH+]2CCOCC2)C(=O)CO3)C1 ZINC000020355445 553641467 /nfs/dbraw/zinc/64/14/67/553641467.db2.gz IILSGMQLKQUTGR-OALUTQOASA-N 1 1 508.641 0.917 50 0 KCAAMO CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)NCC[N@H+]3CCc4ccccc4C3)C2)CC1 ZINC000020687097 553689359 /nfs/dbraw/zinc/68/93/59/553689359.db2.gz WKNWEDGNTRBLNQ-JOCHJYFZSA-N 1 1 507.657 0.892 50 0 KCAAMO CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCC[N@H+]3CCc4ccccc4C3)C2)CC1 ZINC000020687103 553689248 /nfs/dbraw/zinc/68/92/48/553689248.db2.gz WKNWEDGNTRBLNQ-QFIPXVFZSA-N 1 1 507.657 0.892 50 0 KCAAMO CCN1CC[NH+](CCCNC(=O)c2cc3n(n2)C[C@](C)(C(=O)NCc2ccc(F)cc2)N(C)C3=O)CC1 ZINC000021876770 553719160 /nfs/dbraw/zinc/71/91/60/553719160.db2.gz VAKGGMDSASRQKA-AREMUKBSSA-N 1 1 513.618 0.940 50 0 KCAAMO CCN1CC[NH+](CCCNC(=O)c2cc3n(n2)C[C@@](C)(C(=O)NCc2ccc(F)cc2)N(C)C3=O)CC1 ZINC000021876773 553719152 /nfs/dbraw/zinc/71/91/52/553719152.db2.gz VAKGGMDSASRQKA-SANMLTNESA-N 1 1 513.618 0.940 50 0 KCAAMO CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(C[C@H](O)C[NH+]1CCN(C[C@@H](O)CN3C(=O)[C@@H]4CC[C@](C)(C3=O)C4(C)C)CC1)C2=O ZINC000022029429 553722990 /nfs/dbraw/zinc/72/29/90/553722990.db2.gz CQLLSUGOPMENCB-PCAFXHOJSA-N 1 1 560.736 0.948 50 0 KCAAMO CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(C[C@H](O)CN1CC[NH+](C[C@@H](O)CN3C(=O)[C@@H]4CC[C@](C)(C3=O)C4(C)C)CC1)C2=O ZINC000022029429 553722987 /nfs/dbraw/zinc/72/29/87/553722987.db2.gz CQLLSUGOPMENCB-PCAFXHOJSA-N 1 1 560.736 0.948 50 0 KCAAMO Cc1ccc(OC[C@@H](O)Cn2c(NCCC[NH+]3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1C ZINC000023114542 553770739 /nfs/dbraw/zinc/77/07/39/553770739.db2.gz PVUSMAZDIFXCFG-IBGZPJMESA-N 1 1 500.600 0.625 50 0 KCAAMO Cc1ccc(OC[C@H](O)Cn2c(NCCC[NH+]3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1C ZINC000023114543 553770702 /nfs/dbraw/zinc/77/07/02/553770702.db2.gz PVUSMAZDIFXCFG-LJQANCHMSA-N 1 1 500.600 0.625 50 0 KCAAMO COc1ccc(OC[C@@H](O)Cn2c(NCCC[NH+]3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000023115168 553770755 /nfs/dbraw/zinc/77/07/55/553770755.db2.gz APHFGXRFUMJKRL-KRWDZBQOSA-N 1 1 502.572 0.016 50 0 KCAAMO COc1ccc(OC[C@H](O)Cn2c(NCCC[NH+]3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000023115170 553770682 /nfs/dbraw/zinc/77/06/82/553770682.db2.gz APHFGXRFUMJKRL-QGZVFWFLSA-N 1 1 502.572 0.016 50 0 KCAAMO Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N(C)CC(=O)NCC[NH+](C)C)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033185 553891723 /nfs/dbraw/zinc/89/17/23/553891723.db2.gz ZWFSLMAWIRNLJX-UHFFFAOYSA-N 1 1 516.668 0.955 50 0 KCAAMO Cc1ccccc1S(=O)(=O)[N-]c1cc(C(=O)N(C)CC(=O)NCC[NH+](C)C)ccc1N1CC[NH2+]CC1 ZINC000033033520 553892533 /nfs/dbraw/zinc/89/25/33/553892533.db2.gz UFYIBTZIMRDYOW-UHFFFAOYSA-N 1 1 516.668 0.955 50 0 KCAAMO CC[N@H+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@@H](OC)C[C@H]2O ZINC000033359782 553957318 /nfs/dbraw/zinc/95/73/18/553957318.db2.gz XFSBVAOIAHNAPC-NPVHKAFCSA-N 1 1 645.746 0.648 50 0 biogenic,in-man KCAAMO O=C(c1coc(CN2CC[NH+](C[C@H](O)CN3CCOCC3)CC2)n1)N1CCN(c2ccc(F)cc2)CC1 ZINC000034677712 553983352 /nfs/dbraw/zinc/98/33/52/553983352.db2.gz DUYAWJSCKVQIDB-QHCPKHFHSA-N 1 1 516.618 0.587 50 0 KCAAMO O=C(c1coc(CN2CC[NH+](C[C@@H](O)CN3CCOCC3)CC2)n1)N1CCN(c2ccc(F)cc2)CC1 ZINC000034677713 553983614 /nfs/dbraw/zinc/98/36/14/553983614.db2.gz DUYAWJSCKVQIDB-HSZRJFAPSA-N 1 1 516.618 0.587 50 0 KCAAMO COc1cccc(N2CCN(C(=O)c3coc(CN4CC[NH+](C[C@H](O)CN5CCOCC5)CC4)n3)CC2)c1 ZINC000034677758 553983734 /nfs/dbraw/zinc/98/37/34/553983734.db2.gz GPMQGEXBNWMMFW-QHCPKHFHSA-N 1 1 528.654 0.456 50 0 KCAAMO COc1cccc(N2CCN(C(=O)c3coc(CN4CC[NH+](C[C@@H](O)CN5CCOCC5)CC4)n3)CC2)c1 ZINC000034677759 553983642 /nfs/dbraw/zinc/98/36/42/553983642.db2.gz GPMQGEXBNWMMFW-HSZRJFAPSA-N 1 1 528.654 0.456 50 0 KCAAMO COC[C@]12C[N@@H+](C)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@@H](OC)C[C@H]2O ZINC000079203960 553669276 /nfs/dbraw/zinc/66/92/76/553669276.db2.gz XUHJBXVYNBQQBD-GQPWXMLZSA-N 1 1 631.719 0.258 50 0 biogenic KCAAMO COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C)[NH2+][C@@]21c2ccccc2N(CC(=O)N2CCOCC2)C1=O ZINC000100162550 554235606 /nfs/dbraw/zinc/23/56/06/554235606.db2.gz BEXWSJJXSRIEFS-PRSOAFAASA-N 1 1 504.543 0.893 50 0 KCAAMO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C)[NH2+][C@@]32c3ccccc3N(CC(=O)N3CCOCC3)C2=O)cc1 ZINC000100181489 554241974 /nfs/dbraw/zinc/24/19/74/554241974.db2.gz VCFNTXOAIMUYOC-MTYISBOSSA-N 1 1 531.569 0.843 50 0 KCAAMO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C)[NH2+][C@@]32c3ccccc3N(CC(=O)N3CCOCC3)C2=O)cc1 ZINC000100185100 554242559 /nfs/dbraw/zinc/24/25/59/554242559.db2.gz JTDJJSRSQXJBQW-PRSOAFAASA-N 1 1 504.543 0.893 50 0 KCAAMO Cc1nccn1C[C@@H](O)CN1C(=O)N(CN2C(=O)N(C[C@H](O)Cn3cc[nH+]c3C)C(=O)C2(C)C)C(C)(C)C1=O ZINC000100660789 554438535 /nfs/dbraw/zinc/43/85/35/554438535.db2.gz SPCFEWPWXJVOLB-RTBURBONSA-N 1 1 544.613 0.162 50 0 KCAAMO Cc1nccn1C[C@H](O)CN1C(=O)N(CN2C(=O)N(C[C@@H](O)Cn3cc[nH+]c3C)C(=O)C2(C)C)C(C)(C)C1=O ZINC000100660792 554438552 /nfs/dbraw/zinc/43/85/52/554438552.db2.gz SPCFEWPWXJVOLB-OALUTQOASA-N 1 1 544.613 0.162 50 0 KCAAMO C[C@H](NC(=O)[C@H]([NH3+])Cc1cc(I)c(O)c(I)c1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO ZINC000150345410 571459894 /nfs/dbraw/zinc/45/98/94/571459894.db2.gz HVAFERGAOGMJBF-RVHYNSKXSA-N 1 1 765.387 0.270 50 0 KCAAMO C[C@H](NC(=O)[C@H]([NH3+])Cc1cc(I)c(O)c(I)c1)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCCO ZINC000150345414 571459870 /nfs/dbraw/zinc/45/98/70/571459870.db2.gz HVAFERGAOGMJBF-IWMITWMQSA-N 1 1 765.387 0.270 50 0 KCAAMO C[C@H](NC(=O)[C@@H]([NH3+])Cc1cc(I)c(O)c(I)c1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO ZINC000215932248 571588377 /nfs/dbraw/zinc/58/83/77/571588377.db2.gz HVAFERGAOGMJBF-JHVJFLLYSA-N 1 1 765.387 0.270 50 0 KCAAMO C[C@H](NC(=O)[C@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(N)=O ZINC000229904681 572167974 /nfs/dbraw/zinc/16/79/74/572167974.db2.gz ICRZPMUCIXEABQ-PCWWUVHHSA-N 1 1 742.831 0.984 50 0 KCAAMO C[C@H](NC(=O)[C@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(N)=O ZINC000229904685 572167931 /nfs/dbraw/zinc/16/79/31/572167931.db2.gz ICRZPMUCIXEABQ-JSKMBAMBSA-N 1 1 742.831 0.984 50 0 KCAAMO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C)[NH2+][C@@]4(c5ccccc5N(CC(=O)N5CCOCC5)C4=O)[C@H]3C2=O)cc1 ZINC000230037758 572181180 /nfs/dbraw/zinc/18/11/80/572181180.db2.gz VCFNTXOAIMUYOC-FQDPCSIGSA-N 1 1 531.569 0.843 50 0 KCAAMO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C)[NH2+][C@]4(c5ccccc5N(CC(=O)N5CCOCC5)C4=O)[C@H]3C2=O)cc1 ZINC000230037767 572181099 /nfs/dbraw/zinc/18/10/99/572181099.db2.gz VCFNTXOAIMUYOC-MCWYMGDKSA-N 1 1 531.569 0.843 50 0 KCAAMO COc1ccccc1N1C(=O)[C@@H]2[C@H](C)[NH2+][C@@]3(c4ccccc4N(CC(=O)N4CCOCC4)C3=O)[C@H]2C1=O ZINC000247926852 572249956 /nfs/dbraw/zinc/24/99/56/572249956.db2.gz BEXWSJJXSRIEFS-FGGHVMKGSA-N 1 1 504.543 0.893 50 0 KCAAMO COc1ccccc1N1C(=O)[C@@H]2[C@H](C)[NH2+][C@]3(c4ccccc4N(CC(=O)N4CCOCC4)C3=O)[C@H]2C1=O ZINC000247926858 572250010 /nfs/dbraw/zinc/25/00/10/572250010.db2.gz BEXWSJJXSRIEFS-FHINYYAKSA-N 1 1 504.543 0.893 50 0 KCAAMO COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C)[NH2+][C@]21c2ccccc2N(CC(=O)N2CCOCC2)C1=O ZINC000247926863 572250005 /nfs/dbraw/zinc/25/00/05/572250005.db2.gz BEXWSJJXSRIEFS-RLYVMWQUSA-N 1 1 504.543 0.893 50 0 KCAAMO COc1ccc(N2C(=O)[C@@H]3[C@H](C)[NH2+][C@@]4(c5ccccc5N(CC(=O)N5CCOCC5)C4=O)[C@H]3C2=O)cc1 ZINC000247949829 572250538 /nfs/dbraw/zinc/25/05/38/572250538.db2.gz JTDJJSRSQXJBQW-FGGHVMKGSA-N 1 1 504.543 0.893 50 0 KCAAMO COc1ccc(N2C(=O)[C@@H]3[C@H](C)[NH2+][C@]4(c5ccccc5N(CC(=O)N5CCOCC5)C4=O)[C@H]3C2=O)cc1 ZINC000247949833 572250624 /nfs/dbraw/zinc/25/06/24/572250624.db2.gz JTDJJSRSQXJBQW-FHINYYAKSA-N 1 1 504.543 0.893 50 0 KCAAMO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C)[NH2+][C@]32c3ccccc3N(CC(=O)N3CCOCC3)C2=O)cc1 ZINC000247949836 572250720 /nfs/dbraw/zinc/25/07/20/572250720.db2.gz JTDJJSRSQXJBQW-RLYVMWQUSA-N 1 1 504.543 0.893 50 0 KCAAMO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C)[NH2+][C@]32c3ccccc3N(CC(=O)N3CCOCC3)C2=O)cc1 ZINC000247960403 572250992 /nfs/dbraw/zinc/25/09/92/572250992.db2.gz VCFNTXOAIMUYOC-HKIDDXLZSA-N 1 1 531.569 0.843 50 0 KCAAMO CC1(C)[C@H]2CC[C@]1(C)C(=O)N(C[C@H](O)CN1CC[NH+](C[C@H](O)CN3C(=O)[C@H]4CC[C@@](C)(C3=O)C4(C)C)CC1)C2=O ZINC000253487012 572290139 /nfs/dbraw/zinc/29/01/39/572290139.db2.gz CQLLSUGOPMENCB-SRIKQOSESA-N 1 1 560.736 0.948 50 0 KCAAMO CC1(C)[C@H]2CC[C@]1(C)C(=O)N(C[C@H](O)C[NH+]1CCN(C[C@H](O)CN3C(=O)[C@H]4CC[C@@](C)(C3=O)C4(C)C)CC1)C2=O ZINC000253487012 572290138 /nfs/dbraw/zinc/29/01/38/572290138.db2.gz CQLLSUGOPMENCB-SRIKQOSESA-N 1 1 560.736 0.948 50 0 KCAAMO CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(C[C@@H](O)C[NH+]1CCN(C[C@H](O)CN3C(=O)[C@@H]4CC[C@](C)(C3=O)C4(C)C)CC1)C2=O ZINC000253487013 572290135 /nfs/dbraw/zinc/29/01/35/572290135.db2.gz CQLLSUGOPMENCB-VIMPSSAYSA-N 1 1 560.736 0.948 50 0 KCAAMO CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(C[C@@H](O)CN1CC[NH+](C[C@H](O)CN3C(=O)[C@@H]4CC[C@](C)(C3=O)C4(C)C)CC1)C2=O ZINC000253487013 572290134 /nfs/dbraw/zinc/29/01/34/572290134.db2.gz CQLLSUGOPMENCB-VIMPSSAYSA-N 1 1 560.736 0.948 50 0 KCAAMO COC[C@]12C[N@@H+](C)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@]3([C@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@@H](OC)C[C@H]2O ZINC000253488132 572291290 /nfs/dbraw/zinc/29/12/90/572291290.db2.gz XUHJBXVYNBQQBD-KBYYUREUSA-N 1 1 631.719 0.258 50 0 KCAAMO C[C@H](NC(=O)[C@@H]([NH3+])Cc1cc(I)c(O)c(I)c1)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCCO ZINC000255977565 572304419 /nfs/dbraw/zinc/30/44/19/572304419.db2.gz HVAFERGAOGMJBF-ONGXBYRLSA-N 1 1 765.387 0.270 50 0 KCAAMO COc1cccc(CNC(=O)[C@@H]2C[C@@H](O)C[N@H+]2C2CCN(C(=O)CCC(=O)N3CCOCC3)CC2)c1 ZINC000257179897 1066238703 /nfs/dbraw/zinc/23/87/03/1066238703.db2.gz DAJNXEZPKGLSBT-GGAORHGYSA-N 1 1 502.612 0.377 50 0 KCAAMO C[C@@H]1C[N@H+]2C[C@H]3CC[C@@]45C[C@@H](C6=C4[C@@]4(CC6)C(=O)[C@@H]1C[C@@H]2[C@@]34C)[C@H]1O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@@H]3OC(=O)[C@@]15[C@@H]32 ZINC000261492920 572111376 /nfs/dbraw/zinc/11/13/76/572111376.db2.gz NUZJHFQGXVKNBJ-VVVKYYHASA-N 1 1 681.779 0.040 50 0 KCAAMO NC(=O)COc1cccc([C@H](CC(N)=O)c2oc(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)c1 ZINC000524732144 1066202591 /nfs/dbraw/zinc/20/25/91/1066202591.db2.gz ZEBMXNXPJFEDMX-MMOPVJDHSA-N 1 1 534.569 0.998 50 0 KCAAMO NC(=O)COc1cccc([C@H](CC(N)=O)c2oc(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)c1 ZINC000524732144 1066202585 /nfs/dbraw/zinc/20/25/85/1066202585.db2.gz ZEBMXNXPJFEDMX-MMOPVJDHSA-N 1 1 534.569 0.998 50 0 KCAAMO NC(=O)COc1cccc([C@@H](CC(N)=O)c2oc(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)c1 ZINC000524732145 1066202526 /nfs/dbraw/zinc/20/25/26/1066202526.db2.gz ZEBMXNXPJFEDMX-PLMTUMEDSA-N 1 1 534.569 0.998 50 0 KCAAMO NC(=O)COc1cccc([C@@H](CC(N)=O)c2oc(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)c1 ZINC000524732145 1066202515 /nfs/dbraw/zinc/20/25/15/1066202515.db2.gz ZEBMXNXPJFEDMX-PLMTUMEDSA-N 1 1 534.569 0.998 50 0 KCAAMO Cn1cc(S(=O)(=O)N2CCC([NH+]3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)c(=O)n(C)c1=O ZINC000618257310 1066243399 /nfs/dbraw/zinc/24/33/99/1066243399.db2.gz USHOCVOUQWOMMJ-UHFFFAOYSA-N 1 1 516.546 0.473 50 0 KCAAMO C[C@@H]1NC(=O)COc2cccc(c2)CC2(CNC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C1=O)CC[NH+](CC(=O)N1CCOc3ccccc31)CC2 ZINC000952855829 1066245346 /nfs/dbraw/zinc/24/53/46/1066245346.db2.gz FRWHMOQNPMXVGZ-KMDNEMHUSA-N 1 1 690.798 0.218 50 0 KCAAMO CN1CCNC(=O)C[C@H]2C[N@@H+](Cc3ccc4c(c3)OCO4)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O ZINC000952855947 1066246301 /nfs/dbraw/zinc/24/63/01/1066246301.db2.gz VHDKKYUZVMGQGS-GHTZIAJQSA-N 1 1 519.562 0.482 50 0 KCAAMO COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCC[N@H+](CC(N)=O)CCCNC(=O)CC2 ZINC000952855980 1066246087 /nfs/dbraw/zinc/24/60/87/1066246087.db2.gz YPHUXZFRZYLHFL-SFHVURJKSA-N 1 1 505.616 0.057 50 0 KCAAMO C[N@@H+](CC(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C1)C1CCCC1 ZINC000952856066 1066246769 /nfs/dbraw/zinc/24/67/69/1066246769.db2.gz GNHZHSXIAMMFCB-NTUWNYAGSA-N 1 1 685.826 0.717 50 0 KCAAMO COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCC[N@H+](CCCO)CCCNC(=O)CC2 ZINC000952856139 1066247579 /nfs/dbraw/zinc/24/75/79/1066247579.db2.gz MYDKFKJGZCMPLC-FQEVSTJZSA-N 1 1 506.644 0.954 50 0 KCAAMO C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)C[C@@H](C(=O)N2CCC[N@@H+](C)CC2)NC1=O ZINC000952856143 1066247507 /nfs/dbraw/zinc/24/75/07/1066247507.db2.gz NKHWEKFACCAELL-JXHHNEAKSA-N 1 1 632.762 0.494 50 0 KCAAMO Cc1ccc(F)c(NC(=O)C[NH+]2CCC3(CNC(=O)[C@H](CO)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)COc4cccc(c4)C3)CC2)c1 ZINC000952856155 1066247655 /nfs/dbraw/zinc/24/76/55/1066247655.db2.gz OAKLIDDGJLTKCO-OIFPXGRLSA-N 1 1 680.778 0.879 50 0 KCAAMO C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN(C(=O)CN2CCC[N@@H+](C)CC2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C ZINC000952856344 1066248020 /nfs/dbraw/zinc/24/80/20/1066248020.db2.gz ZFJXXVWRPLXBNR-YYXXCONNSA-N 1 1 672.831 0.366 50 0 KCAAMO COc1c(C)c[nH+]c(CN2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C(C)C)NC(=O)C2)c1C ZINC000952856402 1066248773 /nfs/dbraw/zinc/24/87/73/1066248773.db2.gz CDVYPAXMGPZKCJ-JWRZUHOQSA-N 1 1 596.729 0.373 50 0 KCAAMO CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CNC1=O)CC[NH+](Cc1ncc[nH]1)CC2 ZINC000952856633 1066249998 /nfs/dbraw/zinc/24/99/98/1066249998.db2.gz KBEXEWWTOOEXRY-IZHPJMONSA-N 1 1 625.771 0.597 50 0 KCAAMO Cc1[nH+]ccn1CC(=O)N1C[C@H]2c3cccc(c3)OCC(=O)N[C@@H](CO)C(=O)N(CCC(C)C)CC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H]2C1 ZINC000952856634 1066249932 /nfs/dbraw/zinc/24/99/32/1066249932.db2.gz DTTUEBJAOFOYBS-IHZBLBIESA-N 1 1 701.825 0.774 50 0 KCAAMO COCCc1ncc(C[N@H+]2CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)Cc3cccc(c3)OCC(=O)NCCC2)cn1 ZINC000952856658 1066250250 /nfs/dbraw/zinc/25/02/50/1066250250.db2.gz KLYFYLKYUXCIFF-NPPOLANGSA-N 1 1 683.851 0.902 50 0 KCAAMO CC[C@H](C)[C@@H]1NC(=O)CN(C(=O)[C@@H]2CCC[N@H+]3CCCC[C@H]23)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O ZINC000952856708 1066250726 /nfs/dbraw/zinc/25/07/26/1066250726.db2.gz LEOZIEAJUYSVES-MVLAUPRNSA-N 1 1 638.810 0.430 50 0 KCAAMO Cc1nn(CCO)cc1C[N@H+]1CCCCN(C)C(=O)[C@H](C)NC(=O)COc2cc(O)cc(c2)C(=O)NCCC1 ZINC000952856722 1066250860 /nfs/dbraw/zinc/25/08/60/1066250860.db2.gz PZCZYTANWMYLRS-FQEVSTJZSA-N 1 1 544.653 0.647 50 0 KCAAMO O=C1N[C@H]2CN(c3nc(N4CCC(O)CC4)cc[nH+]3)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21 ZINC000952856762 1066250672 /nfs/dbraw/zinc/25/06/72/1066250672.db2.gz GOVCNIKUQIPENU-ICSRJNTNSA-N 1 1 507.555 0.021 50 0 KCAAMO COCCn1ccnc1C[NH+]1CCC2(CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc3cccc(c3)C2)CC1 ZINC000952856920 1066251875 /nfs/dbraw/zinc/25/18/75/1066251875.db2.gz OJEUBUOHLUPHQM-AMZZPRKGSA-N 1 1 683.851 0.716 50 0 KCAAMO C[C@@H]1NC(=O)COc2cccc(c2)CC2(CNC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C1=O)CC[NH+](Cc1nc(-c3ccco3)no1)CC2 ZINC000952857127 1066252654 /nfs/dbraw/zinc/25/26/54/1066252654.db2.gz KPHLBRXHVBSPKU-TUSQITKMSA-N 1 1 663.732 0.636 50 0 KCAAMO CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)c2ccc(c(Cl)c2)OCCCn2cc(nn2)CCN(C(=O)[C@@H]([NH3+])Cc2c[nH]cn2)CCNC1=O ZINC000952857184 1066253188 /nfs/dbraw/zinc/25/31/88/1066253188.db2.gz MLNSVQCJIUHEQO-UTPIKVEBSA-N 1 1 701.229 0.205 50 0 KCAAMO CSCC[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)CCn3cc[nH+]c3C)CN2C(=O)[C@H](C(C)C)NC1=O ZINC000952857514 1066254256 /nfs/dbraw/zinc/25/42/56/1066254256.db2.gz JJWQRRRZTWURRW-GHCAGZQQSA-N 1 1 696.875 0.812 50 0 KCAAMO COCCN1CC(=O)N[C@H]2C[N@@H+](CCCS(=O)(=O)N(C)C)C[C@@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O ZINC000952857865 1066256179 /nfs/dbraw/zinc/25/61/79/1066256179.db2.gz RFNBEZDOBOTHRK-DQEYMECFSA-N 1 1 575.688 0.943 50 0 KCAAMO COCCN1CC(=O)N[C@H]2C[N@H+](CCCS(=O)(=O)N(C)C)C[C@@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O ZINC000952857865 1066256164 /nfs/dbraw/zinc/25/61/64/1066256164.db2.gz RFNBEZDOBOTHRK-DQEYMECFSA-N 1 1 575.688 0.943 50 0 KCAAMO Cc1[nH+]ccn1CCC(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)C1 ZINC000952858473 1066256645 /nfs/dbraw/zinc/25/66/45/1066256645.db2.gz ABFXUHHCLGBDAI-TUSQITKMSA-N 1 1 581.718 0.645 50 0 KCAAMO COCCN1CC(=O)N[C@H](C(=O)N2CCC[N@@H+](C)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O ZINC000952859616 1066257838 /nfs/dbraw/zinc/25/78/38/1066257838.db2.gz YYZJNPADNWFUNF-ZEQRLZLVSA-N 1 1 545.681 0.276 50 0 KCAAMO CC(C)[C@H]1NC(=O)CN(C[C@@H]2CCC[N@H+]3CCCC[C@H]23)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952862406 1066260278 /nfs/dbraw/zinc/26/02/78/1066260278.db2.gz PDHYVFACXAXAFQ-LXMHXOKFSA-N 1 1 598.789 0.417 50 0 KCAAMO C[C@@H]1NC(=O)COc2cccc(c2)CC2(CNC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C1=O)CC[NH+](Cc1nc3ccccc3[nH]1)CC2 ZINC000952862523 1066261706 /nfs/dbraw/zinc/26/17/06/1066261706.db2.gz OXXWNVKHEJFVEA-FAQZDJIUSA-N 1 1 645.761 0.869 50 0 KCAAMO CC(C)[C@@H]1NC(=O)COc2ccc(cc2)C[C@@H](C(=O)N2CCC[N@@H+](Cc3ccccn3)CC2)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C1=O ZINC000952863026 1066262902 /nfs/dbraw/zinc/26/29/02/1066262902.db2.gz QMOLQNZSNSFXQA-OWTRXNHJSA-N 1 1 661.804 0.872 50 0 KCAAMO CC(C)[C@@H]1NC(=O)COc2ccc(cc2)C[C@@H](C(=O)N2CCC[N@H+](Cc3ccccn3)CC2)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C1=O ZINC000952863026 1066262895 /nfs/dbraw/zinc/26/28/95/1066262895.db2.gz QMOLQNZSNSFXQA-OWTRXNHJSA-N 1 1 661.804 0.872 50 0 KCAAMO C[C@@H]1NC(=O)COc2cccc(c2)CC2(CNC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C1=O)CC[NH+](Cc1cscn1)CC2 ZINC000952864266 1066269388 /nfs/dbraw/zinc/26/93/88/1066269388.db2.gz NMTFVDRRAYBERO-OPXMRZJTSA-N 1 1 612.753 0.449 50 0 KCAAMO COc1ccc(C[N@H+]2C[C@@H]3CC(=O)NCCN(C)C(=O)c4cccn(c4=O)Cc4cn(nn4)[C@@H]3C2)cc1F ZINC000952864441 1066270150 /nfs/dbraw/zinc/27/01/50/1066270150.db2.gz WARYWNXNJBKFNR-PGRDOPGGSA-N 1 1 523.569 0.901 50 0 KCAAMO CC(C)C[C@@H]1NC(=O)CN(C(=O)CC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O ZINC000952864484 1066270101 /nfs/dbraw/zinc/27/01/01/1066270101.db2.gz WPIRBABALQNBJD-YEEPMTPTSA-N 1 1 614.788 0.549 50 0 KCAAMO Cn1c2ccccc2cc(C[N@H+]2CCN3C(=O)[C@H](Cc4ccccc4)NC(=O)CCCn4cc(nn4)CNC(=O)[C@H]3C2)c1=O ZINC000952864754 1066271315 /nfs/dbraw/zinc/27/13/15/1066271315.db2.gz PZAUMDXIZAFMEL-XTEPFMGCSA-N 1 1 596.692 0.981 50 0 KCAAMO Cn1c2ccccc2cc(C[N@@H+]2CCN3C(=O)[C@H](Cc4ccccc4)NC(=O)CCCn4cc(nn4)CNC(=O)[C@H]3C2)c1=O ZINC000952864754 1066271304 /nfs/dbraw/zinc/27/13/04/1066271304.db2.gz PZAUMDXIZAFMEL-XTEPFMGCSA-N 1 1 596.692 0.981 50 0 KCAAMO C[N@@H+](CC(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1)Cc1ccc(F)cc1 ZINC000952864817 1066271243 /nfs/dbraw/zinc/27/12/43/1066271243.db2.gz QRTXRLXHFMSRMD-UNMCSNQZSA-N 1 1 509.542 0.863 50 0 KCAAMO C[N@H+](CC(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1)Cc1ccc(F)cc1 ZINC000952864817 1066271232 /nfs/dbraw/zinc/27/12/32/1066271232.db2.gz QRTXRLXHFMSRMD-UNMCSNQZSA-N 1 1 509.542 0.863 50 0 KCAAMO CCc1[nH+]ccn1CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1cn2nn1 ZINC000952864948 1066271835 /nfs/dbraw/zinc/27/18/35/1066271835.db2.gz RXCHUKRTOHFDOE-LAOBSVPGSA-N 1 1 589.701 0.767 50 0 KCAAMO COc1cc2ccc1OCC(=O)NCCC[N@@H+](Cc1cnc(N3CCOCC3)nc1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)CC2 ZINC000952865238 1066272308 /nfs/dbraw/zinc/27/23/08/1066272308.db2.gz VHBITAJKNOJWQW-WDTYJRLJSA-N 1 1 754.930 0.948 50 0 KCAAMO COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCC[N@H+](CC(=O)N(C)C)CCCNC(=O)CC2 ZINC000952866030 1066275196 /nfs/dbraw/zinc/27/51/96/1066275196.db2.gz XDWUQQDUYQISHS-FQEVSTJZSA-N 1 1 533.670 0.660 50 0 KCAAMO O=C([C@@H]1CCC[N@H+]2CCCC[C@H]12)N1CCN2C(=O)[C@H](Cc3ccccc3)NC(=O)CCCn3cc(nn3)CNC(=O)[C@H]2C1 ZINC000952868717 1066265198 /nfs/dbraw/zinc/26/51/98/1066265198.db2.gz DGLQKXBCWBUQBA-HVWQDESWSA-N 1 1 590.729 0.720 50 0 KCAAMO COCCN1CC(=O)N[C@@H](C(=O)N2CCC[N@@H+](C)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O ZINC000952869253 1066265985 /nfs/dbraw/zinc/26/59/85/1066265985.db2.gz YYZJNPADNWFUNF-BJKOFHAPSA-N 1 1 545.681 0.276 50 0 KCAAMO CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)CCC[NH+]2CCOCC2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O ZINC000952967126 1066277219 /nfs/dbraw/zinc/27/72/19/1066277219.db2.gz AADNCYLZBWECHZ-SFIUMABJSA-N 1 1 594.717 0.031 50 0 KCAAMO C[C@@H]1NC(=O)COc2cccc(c2)CC2(CNC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C1=O)CCN(C(=O)C[N@H+]1CCc3ccccc3C1)CC2 ZINC000952969357 1066275825 /nfs/dbraw/zinc/27/58/25/1066275825.db2.gz JEGHRYLIWVUMCN-YYXXCONNSA-N 1 1 688.826 0.378 50 0 KCAAMO C[C@@H]1NC(=O)COc2cccc(c2)CC2(CNC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C1=O)CCN(C(=O)C[N@@H+]1CCc3ccccc3C1)CC2 ZINC000952969357 1066275806 /nfs/dbraw/zinc/27/58/06/1066275806.db2.gz JEGHRYLIWVUMCN-YYXXCONNSA-N 1 1 688.826 0.378 50 0 KCAAMO O=C(C[N@H+]1CCc2ccccc2C1)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1 ZINC000952975268 1066277035 /nfs/dbraw/zinc/27/70/35/1066277035.db2.gz XCDMCRWOTIVBMJ-GMAHTHKFSA-N 1 1 503.563 0.650 50 0 KCAAMO O=C(C[N@@H+]1CCc2ccccc2C1)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1 ZINC000952975268 1066277027 /nfs/dbraw/zinc/27/70/27/1066277027.db2.gz XCDMCRWOTIVBMJ-GMAHTHKFSA-N 1 1 503.563 0.650 50 0 KCAAMO