smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(-n2c(SCC(=O)N3CC[NH+](C)CC3)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000514290818 1059251169 /nfs/dbraw/zinc/25/11/69/1059251169.db2.gz ALAUDKPZCNOVNK-UHFFFAOYSA-N 1 2 527.647 3.225 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)n1CCN1CCOCC1)[NH+](C)C ZINC000514290987 1059140977 /nfs/dbraw/zinc/14/09/77/1059140977.db2.gz BSNUREDVQGYCIN-DEOSSOPVSA-N 1 2 607.847 3.227 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)n1CCN1CCOCC1)[NH+](C)C ZINC000514290991 1059140849 /nfs/dbraw/zinc/14/08/49/1059140849.db2.gz BSNUREDVQGYCIN-XMMPIXPASA-N 1 2 607.847 3.227 20 0 KGADLO O=C(NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 ZINC000514291127 1059251791 /nfs/dbraw/zinc/25/17/91/1059251791.db2.gz CGCZRNWZJUNWKL-FQEVSTJZSA-N 1 2 526.486 3.411 20 0 KGADLO O=C(NC[C@H]1C[N@H+](Cc2ccccc2)CCO1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 ZINC000514291127 1059251774 /nfs/dbraw/zinc/25/17/74/1059251774.db2.gz CGCZRNWZJUNWKL-FQEVSTJZSA-N 1 2 526.486 3.411 20 0 KGADLO O=C(NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 ZINC000514291131 1059251613 /nfs/dbraw/zinc/25/16/13/1059251613.db2.gz CGCZRNWZJUNWKL-HXUWFJFHSA-N 1 2 526.486 3.411 20 0 KGADLO O=C(NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 ZINC000514291131 1059251595 /nfs/dbraw/zinc/25/15/95/1059251595.db2.gz CGCZRNWZJUNWKL-HXUWFJFHSA-N 1 2 526.486 3.411 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)Nc2ccccc2Br)n1CCN1CCOCC1)[NH+](C)C ZINC000514291295 1059254379 /nfs/dbraw/zinc/25/43/79/1059254379.db2.gz CVMPVYXDIBDBAQ-GOSISDBHSA-N 1 2 511.490 3.116 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)Nc2ccccc2Br)n1CCN1CCOCC1)[NH+](C)C ZINC000514291297 1059254462 /nfs/dbraw/zinc/25/44/62/1059254462.db2.gz CVMPVYXDIBDBAQ-SFHVURJKSA-N 1 2 511.490 3.116 20 0 KGADLO CC[C@@H](c1nnc(SCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2CC)n1CCN1CCOCC1)[NH+](C)C ZINC000514291456 1059263402 /nfs/dbraw/zinc/26/34/02/1059263402.db2.gz FLMBNXZKGPXZBN-DEOSSOPVSA-N 1 2 604.847 3.460 20 0 KGADLO CC[C@H](c1nnc(SCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2CC)n1CCN1CCOCC1)[NH+](C)C ZINC000514291461 1059263489 /nfs/dbraw/zinc/26/34/89/1059263489.db2.gz FLMBNXZKGPXZBN-XMMPIXPASA-N 1 2 604.847 3.460 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1CCN1CCOCC1)[NH+](C)C ZINC000514291482 1059262069 /nfs/dbraw/zinc/26/20/69/1059262069.db2.gz FPEKCVHRJKYWAA-FQEVSTJZSA-N 1 2 515.709 3.477 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1CCN1CCOCC1)[NH+](C)C ZINC000514291484 1059262250 /nfs/dbraw/zinc/26/22/50/1059262250.db2.gz FPEKCVHRJKYWAA-HXUWFJFHSA-N 1 2 515.709 3.477 20 0 KGADLO CSCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000514291621 1059260261 /nfs/dbraw/zinc/26/02/61/1059260261.db2.gz GVSCUQUFWWYYQV-AHWVRZQESA-N 1 2 527.712 3.257 20 0 KGADLO CSCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000514291621 1059260239 /nfs/dbraw/zinc/26/02/39/1059260239.db2.gz GVSCUQUFWWYYQV-AHWVRZQESA-N 1 2 527.712 3.257 20 0 KGADLO CSCC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000514291622 1059260159 /nfs/dbraw/zinc/26/01/59/1059260159.db2.gz GVSCUQUFWWYYQV-AOYPEHQESA-N 1 2 527.712 3.257 20 0 KGADLO CSCC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000514291622 1059260140 /nfs/dbraw/zinc/26/01/40/1059260140.db2.gz GVSCUQUFWWYYQV-AOYPEHQESA-N 1 2 527.712 3.257 20 0 KGADLO CSCC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000514291623 1059260468 /nfs/dbraw/zinc/26/04/68/1059260468.db2.gz GVSCUQUFWWYYQV-AZGAKELHSA-N 1 2 527.712 3.257 20 0 KGADLO CSCC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000514291623 1059260459 /nfs/dbraw/zinc/26/04/59/1059260459.db2.gz GVSCUQUFWWYYQV-AZGAKELHSA-N 1 2 527.712 3.257 20 0 KGADLO CSCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000514291624 1059260431 /nfs/dbraw/zinc/26/04/31/1059260431.db2.gz GVSCUQUFWWYYQV-RSXGOPAZSA-N 1 2 527.712 3.257 20 0 KGADLO CSCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000514291624 1059260414 /nfs/dbraw/zinc/26/04/14/1059260414.db2.gz GVSCUQUFWWYYQV-RSXGOPAZSA-N 1 2 527.712 3.257 20 0 KGADLO C[C@@H](c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000514291854 1059257883 /nfs/dbraw/zinc/25/78/83/1059257883.db2.gz HPEGFWHQADTQNA-KRWDZBQOSA-N 1 2 565.121 3.295 20 0 KGADLO C[C@H](c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000514291856 1059258497 /nfs/dbraw/zinc/25/84/97/1059258497.db2.gz HPEGFWHQADTQNA-QGZVFWFLSA-N 1 2 565.121 3.295 20 0 KGADLO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000514292287 1059142522 /nfs/dbraw/zinc/14/25/22/1059142522.db2.gz LNPAZMJBGMISRX-FQEVSTJZSA-N 1 2 556.714 3.003 20 0 KGADLO C[C@@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000514292288 1059142580 /nfs/dbraw/zinc/14/25/80/1059142580.db2.gz LNPAZMJBGMISRX-HXUWFJFHSA-N 1 2 556.714 3.003 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)n1CCN1CCOCC1)[NH+](C)C ZINC000514292493 1059161634 /nfs/dbraw/zinc/16/16/34/1059161634.db2.gz LGLQKBAZVSQGGT-FQEVSTJZSA-N 1 2 530.695 3.395 20 0 KGADLO CC(C)CN(C(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000514292495 1059158015 /nfs/dbraw/zinc/15/80/15/1059158015.db2.gz MZTCSQDBVYHDOT-NRFANRHFSA-N 1 2 505.710 3.017 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)n1CCN1CCOCC1)[NH+](C)C ZINC000514292498 1059158100 /nfs/dbraw/zinc/15/81/00/1059158100.db2.gz LGLQKBAZVSQGGT-HXUWFJFHSA-N 1 2 530.695 3.395 20 0 KGADLO CC(C)CN(C(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000514292501 1059158062 /nfs/dbraw/zinc/15/80/62/1059158062.db2.gz MZTCSQDBVYHDOT-OAQYLSRUSA-N 1 2 505.710 3.017 20 0 KGADLO C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(C[NH+]4CCCC4)n3-c3ccccc3)cc2)C[C@@H](C)O1 ZINC000514292630 1059158128 /nfs/dbraw/zinc/15/81/28/1059158128.db2.gz OGDPHGOTJRNUPI-NHCUHLMSSA-N 1 2 570.741 3.392 20 0 KGADLO C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(C[NH+]4CCCC4)n3-c3ccccc3)cc2)C[C@H](C)O1 ZINC000514292633 1059157995 /nfs/dbraw/zinc/15/79/95/1059157995.db2.gz OGDPHGOTJRNUPI-OYRHEFFESA-N 1 2 570.741 3.392 20 0 KGADLO C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(C[NH+]4CCCC4)n3-c3ccccc3)cc2)C[C@H](C)O1 ZINC000514292635 1059158145 /nfs/dbraw/zinc/15/81/45/1059158145.db2.gz OGDPHGOTJRNUPI-SFTDATJTSA-N 1 2 570.741 3.392 20 0 KGADLO CCOC(=O)c1sc2nc([C@H](C)Sc3nnc([C@@H](CC)[NH+](C)C)n3CCN3CCOCC3)[nH]c(=O)c2c1C ZINC000514292888 1059150368 /nfs/dbraw/zinc/15/03/68/1059150368.db2.gz NSDHPKOOXXCNGB-DLBZAZTESA-N 1 2 563.750 3.259 20 0 KGADLO CCOC(=O)c1sc2nc([C@@H](C)Sc3nnc([C@@H](CC)[NH+](C)C)n3CCN3CCOCC3)[nH]c(=O)c2c1C ZINC000514292895 1059150433 /nfs/dbraw/zinc/15/04/33/1059150433.db2.gz NSDHPKOOXXCNGB-IAGOWNOFSA-N 1 2 563.750 3.259 20 0 KGADLO CCOC(=O)c1sc2nc([C@H](C)Sc3nnc([C@H](CC)[NH+](C)C)n3CCN3CCOCC3)[nH]c(=O)c2c1C ZINC000514292897 1059150321 /nfs/dbraw/zinc/15/03/21/1059150321.db2.gz NSDHPKOOXXCNGB-IRXDYDNUSA-N 1 2 563.750 3.259 20 0 KGADLO CCOC(=O)c1sc2nc([C@@H](C)Sc3nnc([C@H](CC)[NH+](C)C)n3CCN3CCOCC3)[nH]c(=O)c2c1C ZINC000514292900 1059150303 /nfs/dbraw/zinc/15/03/03/1059150303.db2.gz NSDHPKOOXXCNGB-SJORKVTESA-N 1 2 563.750 3.259 20 0 KGADLO CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2Cl)n1CCN1CCOCC1)[NH+](C)C ZINC000514292911 1059150386 /nfs/dbraw/zinc/15/03/86/1059150386.db2.gz NUNWERFKRFZAHO-AUSIDOKSSA-N 1 2 616.254 3.426 20 0 KGADLO CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2Cl)n1CCN1CCOCC1)[NH+](C)C ZINC000514292913 1059151577 /nfs/dbraw/zinc/15/15/77/1059151577.db2.gz NUNWERFKRFZAHO-CVDCTZTESA-N 1 2 616.254 3.426 20 0 KGADLO CC[C@H](c1nnc(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2Cl)n1CCN1CCOCC1)[NH+](C)C ZINC000514292914 1059151682 /nfs/dbraw/zinc/15/16/82/1059151682.db2.gz NUNWERFKRFZAHO-WMZHIEFXSA-N 1 2 616.254 3.426 20 0 KGADLO CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2Cl)n1CCN1CCOCC1)[NH+](C)C ZINC000514292916 1059151545 /nfs/dbraw/zinc/15/15/45/1059151545.db2.gz NUNWERFKRFZAHO-XXBNENTESA-N 1 2 616.254 3.426 20 0 KGADLO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)Nc2nc(C[NH+]3CCCCC3)cs2)c(=O)[nH]c1=O ZINC000514292953 1059149567 /nfs/dbraw/zinc/14/95/67/1059149567.db2.gz OTBPDASNZQFZBS-UHFFFAOYSA-N 1 2 533.699 3.182 20 0 KGADLO CCOC(=O)c1sc(NC(=O)CSc2nnc([C@@H](CC)[NH+](C)C)n2CCN2CCOCC2)c(C(=O)OCC)c1C ZINC000514293037 1059148501 /nfs/dbraw/zinc/14/85/01/1059148501.db2.gz OZAMHGGHXAVWPP-GOSISDBHSA-N 1 2 596.776 3.077 20 0 KGADLO CCOC(=O)c1sc(NC(=O)CSc2nnc([C@H](CC)[NH+](C)C)n2CCN2CCOCC2)c(C(=O)OCC)c1C ZINC000514293039 1059148439 /nfs/dbraw/zinc/14/84/39/1059148439.db2.gz OZAMHGGHXAVWPP-SFHVURJKSA-N 1 2 596.776 3.077 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)Nc2ccc(Br)c(C)c2)n1CCN1CCOCC1)[NH+](C)C ZINC000514293314 1059172775 /nfs/dbraw/zinc/17/27/75/1059172775.db2.gz QATHHPZYBAQFRF-IBGZPJMESA-N 1 2 525.517 3.425 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)Nc2ccc(Br)c(C)c2)n1CCN1CCOCC1)[NH+](C)C ZINC000514293315 1059173851 /nfs/dbraw/zinc/17/38/51/1059173851.db2.gz QATHHPZYBAQFRF-LJQANCHMSA-N 1 2 525.517 3.425 20 0 KGADLO O=C(NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000514293644 1059169309 /nfs/dbraw/zinc/16/93/09/1059169309.db2.gz UIAFDJUNNGAOAS-NRFANRHFSA-N 1 2 525.593 3.123 20 0 KGADLO O=C(NC[C@H]1C[N@H+](Cc2ccccc2)CCO1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000514293644 1059169305 /nfs/dbraw/zinc/16/93/05/1059169305.db2.gz UIAFDJUNNGAOAS-NRFANRHFSA-N 1 2 525.593 3.123 20 0 KGADLO O=C(NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000514293645 1059169132 /nfs/dbraw/zinc/16/91/32/1059169132.db2.gz UIAFDJUNNGAOAS-OAQYLSRUSA-N 1 2 525.593 3.123 20 0 KGADLO O=C(NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000514293645 1059169120 /nfs/dbraw/zinc/16/91/20/1059169120.db2.gz UIAFDJUNNGAOAS-OAQYLSRUSA-N 1 2 525.593 3.123 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1CCN1CCOCC1)[NH+](C)C ZINC000514293802 1059165492 /nfs/dbraw/zinc/16/54/92/1059165492.db2.gz SZLOZVWQPOMLGT-FQEVSTJZSA-N 1 2 605.131 3.131 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1CCN1CCOCC1)[NH+](C)C ZINC000514293805 1059165563 /nfs/dbraw/zinc/16/55/63/1059165563.db2.gz SZLOZVWQPOMLGT-HXUWFJFHSA-N 1 2 605.131 3.131 20 0 KGADLO C[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000514293865 1059162736 /nfs/dbraw/zinc/16/27/36/1059162736.db2.gz ULASSEOWSQZBRN-DLBZAZTESA-N 1 2 500.600 3.087 20 0 KGADLO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000514293866 1059163673 /nfs/dbraw/zinc/16/36/73/1059163673.db2.gz ULASSEOWSQZBRN-IAGOWNOFSA-N 1 2 500.600 3.087 20 0 KGADLO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000514293867 1059163582 /nfs/dbraw/zinc/16/35/82/1059163582.db2.gz ULASSEOWSQZBRN-IRXDYDNUSA-N 1 2 500.600 3.087 20 0 KGADLO C[C@H](c1nnc(S[C@@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000514293868 1059163494 /nfs/dbraw/zinc/16/34/94/1059163494.db2.gz ULASSEOWSQZBRN-SJORKVTESA-N 1 2 500.600 3.087 20 0 KGADLO Cc1ccc(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000514293918 1059178632 /nfs/dbraw/zinc/17/86/32/1059178632.db2.gz UWWIDDXPZMZWIK-GOSISDBHSA-N 1 2 562.693 3.089 20 0 KGADLO Cc1ccc(NC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000514293921 1059179603 /nfs/dbraw/zinc/17/96/03/1059179603.db2.gz UWWIDDXPZMZWIK-SFHVURJKSA-N 1 2 562.693 3.089 20 0 KGADLO O=C(CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000514293928 1059179457 /nfs/dbraw/zinc/17/94/57/1059179457.db2.gz XPNHONIEVQRDDE-UHFFFAOYSA-N 1 2 575.160 3.201 20 0 KGADLO CC(C)CN(C(=O)CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514294085 1059176606 /nfs/dbraw/zinc/17/66/06/1059176606.db2.gz ZDFYAYBQAMHLQJ-UHFFFAOYSA-N 1 2 568.748 3.204 20 0 KGADLO CCCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)nnc1[C@H](CC)[NH+](C)C ZINC000514294378 1059195030 /nfs/dbraw/zinc/19/50/30/1059195030.db2.gz YDDAASKJWCGIPG-FQEVSTJZSA-N 1 2 559.158 3.496 20 0 KGADLO CCCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)nnc1[C@@H](CC)[NH+](C)C ZINC000514294379 1059194984 /nfs/dbraw/zinc/19/49/84/1059194984.db2.gz YDDAASKJWCGIPG-HXUWFJFHSA-N 1 2 559.158 3.496 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1CCN1CCOCC1)[NH+](C)C ZINC000514294421 1059194892 /nfs/dbraw/zinc/19/48/92/1059194892.db2.gz ZGOORIVLUPSYEL-GOSISDBHSA-N 1 2 500.591 3.373 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1CCN1CCOCC1)[NH+](C)C ZINC000514294422 1059194957 /nfs/dbraw/zinc/19/49/57/1059194957.db2.gz ZGOORIVLUPSYEL-SFHVURJKSA-N 1 2 500.591 3.373 20 0 KGADLO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)Nc2nc(C[NH+]3CCC(C)CC3)cs2)c(=O)[nH]c1=O ZINC000514294985 1059185968 /nfs/dbraw/zinc/18/59/68/1059185968.db2.gz FGGIVBRTBPNNLQ-UHFFFAOYSA-N 1 2 547.726 3.428 20 0 KGADLO C[C@H](c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000514295596 1059204845 /nfs/dbraw/zinc/20/48/45/1059204845.db2.gz COHYVAURRQQAPZ-JOCHJYFZSA-N 1 2 554.742 3.439 20 0 KGADLO C[C@@H](c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000514295614 1059205388 /nfs/dbraw/zinc/20/53/88/1059205388.db2.gz COHYVAURRQQAPZ-QFIPXVFZSA-N 1 2 554.742 3.439 20 0 KGADLO CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)c1 ZINC000514296013 1059200350 /nfs/dbraw/zinc/20/03/50/1059200350.db2.gz FBHXOOBDLRNKSY-NRFANRHFSA-N 1 2 503.621 3.273 20 0 KGADLO CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)c1 ZINC000514296013 1059200331 /nfs/dbraw/zinc/20/03/31/1059200331.db2.gz FBHXOOBDLRNKSY-NRFANRHFSA-N 1 2 503.621 3.273 20 0 KGADLO CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1 ZINC000514296014 1059200430 /nfs/dbraw/zinc/20/04/30/1059200430.db2.gz FBHXOOBDLRNKSY-OAQYLSRUSA-N 1 2 503.621 3.273 20 0 KGADLO CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1 ZINC000514296014 1059200417 /nfs/dbraw/zinc/20/04/17/1059200417.db2.gz FBHXOOBDLRNKSY-OAQYLSRUSA-N 1 2 503.621 3.273 20 0 KGADLO Cc1ccc(NC(=O)C[NH+]2CCC(C(=O)N3CCCCC3)CC2)cc1S(=O)(=O)N1CCCCCC1 ZINC000514298096 1059222581 /nfs/dbraw/zinc/22/25/81/1059222581.db2.gz UPHRMLYMCZYWRL-UHFFFAOYSA-N 1 2 504.697 3.223 20 0 KGADLO CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3nc(C[NH+]4CCCCC4)cs3)CC2=O)cc1 ZINC000514298836 1059231706 /nfs/dbraw/zinc/23/17/06/1059231706.db2.gz HYTMIIXBTFEXHV-GOSISDBHSA-N 1 2 519.693 3.151 20 0 KGADLO CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3nc(C[NH+]4CCCCC4)cs3)CC2=O)cc1 ZINC000514298837 1059231644 /nfs/dbraw/zinc/23/16/44/1059231644.db2.gz HYTMIIXBTFEXHV-SFHVURJKSA-N 1 2 519.693 3.151 20 0 KGADLO O=C(C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000514299294 1059233198 /nfs/dbraw/zinc/23/31/98/1059233198.db2.gz KAKJDGITJYCODX-UHFFFAOYSA-N 1 2 525.593 3.329 20 0 KGADLO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CC[NH+](CCOc3ccccc3)CC1)n2CC ZINC000514299365 1059242932 /nfs/dbraw/zinc/24/29/32/1059242932.db2.gz MPEBOMROKFHIRU-UHFFFAOYSA-N 1 2 541.718 3.243 20 0 KGADLO CSCC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000514299482 1059242222 /nfs/dbraw/zinc/24/22/22/1059242222.db2.gz GTUJWERDHZZZAB-NRFANRHFSA-N 1 2 542.521 3.320 20 0 KGADLO CSCC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000514299483 1059242756 /nfs/dbraw/zinc/24/27/56/1059242756.db2.gz GTUJWERDHZZZAB-OAQYLSRUSA-N 1 2 542.521 3.320 20 0 KGADLO CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)CC2)cc1 ZINC000514300112 1059235481 /nfs/dbraw/zinc/23/54/81/1059235481.db2.gz SYKPTCOIDXREPH-UHFFFAOYSA-N 1 2 534.078 3.167 20 0 KGADLO CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)CC2)c1 ZINC000514300152 1059235911 /nfs/dbraw/zinc/23/59/11/1059235911.db2.gz UFVPLJYNVMKLJJ-UHFFFAOYSA-N 1 2 534.078 3.167 20 0 KGADLO CCOC(=O)c1sc2nc(C[NH+](C)C)nc(N3CCN(CC(=O)Nc4ccc(F)cc4)CC3)c2c1C ZINC000514300265 1059234312 /nfs/dbraw/zinc/23/43/12/1059234312.db2.gz MYALJHKFBYAIBQ-UHFFFAOYSA-N 1 2 514.627 3.138 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514300718 1059249467 /nfs/dbraw/zinc/24/94/67/1059249467.db2.gz RJTPNXZOTHGVOJ-JOCHJYFZSA-N 1 2 526.711 3.156 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514300719 1059249542 /nfs/dbraw/zinc/24/95/42/1059249542.db2.gz RJTPNXZOTHGVOJ-QFIPXVFZSA-N 1 2 526.711 3.156 20 0 KGADLO CCCCn1c(SCC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)nnc1[C@H](CC)[NH+](C)C ZINC000514301090 1059245706 /nfs/dbraw/zinc/24/57/06/1059245706.db2.gz VLPFBZURHOOVFR-HKUYNNGSSA-N 1 2 513.755 3.460 20 0 KGADLO CCCCn1c(SCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)nnc1[C@@H](CC)[NH+](C)C ZINC000514301091 1059246449 /nfs/dbraw/zinc/24/64/49/1059246449.db2.gz VLPFBZURHOOVFR-IEBWSBKVSA-N 1 2 513.755 3.460 20 0 KGADLO CCCCn1c(SCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)nnc1[C@H](CC)[NH+](C)C ZINC000514301092 1059246249 /nfs/dbraw/zinc/24/62/49/1059246249.db2.gz VLPFBZURHOOVFR-MJGOQNOKSA-N 1 2 513.755 3.460 20 0 KGADLO CCCCn1c(SCC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)nnc1[C@@H](CC)[NH+](C)C ZINC000514301093 1059246413 /nfs/dbraw/zinc/24/64/13/1059246413.db2.gz VLPFBZURHOOVFR-PKOBYXMFSA-N 1 2 513.755 3.460 20 0 KGADLO COc1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000514301139 1059244594 /nfs/dbraw/zinc/24/45/94/1059244594.db2.gz XCDCPCIXYQLKIJ-NHCUHLMSSA-N 1 2 515.676 3.124 20 0 KGADLO COc1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1S(=O)(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000514301140 1059245210 /nfs/dbraw/zinc/24/52/10/1059245210.db2.gz XCDCPCIXYQLKIJ-OYRHEFFESA-N 1 2 515.676 3.124 20 0 KGADLO COc1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000514301141 1059245252 /nfs/dbraw/zinc/24/52/52/1059245252.db2.gz XCDCPCIXYQLKIJ-SFTDATJTSA-N 1 2 515.676 3.124 20 0 KGADLO CCCCCN(C(=O)CCC(=O)N1CC[NH+](Cc2ccsc2)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514301932 1059279690 /nfs/dbraw/zinc/27/96/90/1059279690.db2.gz ILONGNPIYNHZDV-UHFFFAOYSA-N 1 2 532.711 3.041 20 0 KGADLO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000514303002 1059266049 /nfs/dbraw/zinc/26/60/49/1059266049.db2.gz IHWFCNZLRJVNPM-UHFFFAOYSA-N 1 2 577.132 3.268 20 0 KGADLO CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)n1CCN1CCOCC1)[NH+](C)C ZINC000514303012 1059265802 /nfs/dbraw/zinc/26/58/02/1059265802.db2.gz IVBXVPOQWTZYDU-PBHICJAKSA-N 1 2 516.499 3.444 20 0 KGADLO CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)n1CCN1CCOCC1)[NH+](C)C ZINC000514303013 1059265900 /nfs/dbraw/zinc/26/59/00/1059265900.db2.gz IVBXVPOQWTZYDU-RHSMWYFYSA-N 1 2 516.499 3.444 20 0 KGADLO CC[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)n1CCN1CCOCC1)[NH+](C)C ZINC000514303014 1059265974 /nfs/dbraw/zinc/26/59/74/1059265974.db2.gz IVBXVPOQWTZYDU-WMLDXEAASA-N 1 2 516.499 3.444 20 0 KGADLO CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)n1CCN1CCOCC1)[NH+](C)C ZINC000514303015 1059265936 /nfs/dbraw/zinc/26/59/36/1059265936.db2.gz IVBXVPOQWTZYDU-YOEHRIQHSA-N 1 2 516.499 3.444 20 0 KGADLO CCOC(=O)c1ccc(NC(=O)CSCCC(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)cc1 ZINC000514303650 1059272101 /nfs/dbraw/zinc/27/21/01/1059272101.db2.gz XRIQSMVVNXPFMZ-UHFFFAOYSA-N 1 2 526.659 3.144 20 0 KGADLO CCCCn1c(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1[C@@H](CC)[NH+](C)C ZINC000514374430 1059300918 /nfs/dbraw/zinc/30/09/18/1059300918.db2.gz BRBFOAGHMPVFPH-GHTZIAJQSA-N 1 2 538.740 3.231 20 0 KGADLO CCCCn1c(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1[C@H](CC)[NH+](C)C ZINC000514374431 1059301078 /nfs/dbraw/zinc/30/10/78/1059301078.db2.gz BRBFOAGHMPVFPH-NQIIRXRSSA-N 1 2 538.740 3.231 20 0 KGADLO CCCCn1c(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1[C@H](CC)[NH+](C)C ZINC000514374432 1059300972 /nfs/dbraw/zinc/30/09/72/1059300972.db2.gz BRBFOAGHMPVFPH-RXVVDRJESA-N 1 2 538.740 3.231 20 0 KGADLO CCCCn1c(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1[C@@H](CC)[NH+](C)C ZINC000514374434 1059301583 /nfs/dbraw/zinc/30/15/83/1059301583.db2.gz BRBFOAGHMPVFPH-WIYYLYMNSA-N 1 2 538.740 3.231 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)n1CCN1CCOCC1)[NH+](C)C ZINC000514374476 1059300114 /nfs/dbraw/zinc/30/01/14/1059300114.db2.gz CIRWTIRKUXYXOJ-GOSISDBHSA-N 1 2 550.751 3.081 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)n1CCN1CCOCC1)[NH+](C)C ZINC000514374477 1059300029 /nfs/dbraw/zinc/30/00/29/1059300029.db2.gz CIRWTIRKUXYXOJ-SFHVURJKSA-N 1 2 550.751 3.081 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)N(C)Cc2ccccc2Br)n1CCN1CCOCC1)[NH+](C)C ZINC000514375040 1059296570 /nfs/dbraw/zinc/29/65/70/1059296570.db2.gz KEHBCJVWNFJCCI-FQEVSTJZSA-N 1 2 539.544 3.136 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)N(C)Cc2ccccc2Br)n1CCN1CCOCC1)[NH+](C)C ZINC000514375047 1059296662 /nfs/dbraw/zinc/29/66/62/1059296662.db2.gz KEHBCJVWNFJCCI-HXUWFJFHSA-N 1 2 539.544 3.136 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)N[C@@H](C)c2ccc(Br)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514375134 1059293140 /nfs/dbraw/zinc/29/31/40/1059293140.db2.gz LQDVDJWUOJHBDL-FXAWDEMLSA-N 1 2 539.544 3.355 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)N[C@@H](C)c2ccc(Br)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514375135 1059293090 /nfs/dbraw/zinc/29/30/90/1059293090.db2.gz LQDVDJWUOJHBDL-PXNSSMCTSA-N 1 2 539.544 3.355 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)N[C@H](C)c2ccc(Br)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514375136 1059292987 /nfs/dbraw/zinc/29/29/87/1059292987.db2.gz LQDVDJWUOJHBDL-XLIONFOSSA-N 1 2 539.544 3.355 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)N[C@H](C)c2ccc(Br)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514375137 1059293186 /nfs/dbraw/zinc/29/31/86/1059293186.db2.gz LQDVDJWUOJHBDL-YLJYHZDGSA-N 1 2 539.544 3.355 20 0 KGADLO C[C@@H](c1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000514375145 1059293611 /nfs/dbraw/zinc/29/36/11/1059293611.db2.gz LXSKYTVGEHAVKJ-INIZCTEOSA-N 1 2 503.028 3.213 20 0 KGADLO C[C@H](c1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000514375146 1059293649 /nfs/dbraw/zinc/29/36/49/1059293649.db2.gz LXSKYTVGEHAVKJ-MRXNPFEDSA-N 1 2 503.028 3.213 20 0 KGADLO C[C@H](c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000514375157 1059293716 /nfs/dbraw/zinc/29/37/16/1059293716.db2.gz MCSVWPSRQFIKLP-GOSISDBHSA-N 1 2 549.122 3.169 20 0 KGADLO C[C@@H](c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000514375159 1059293542 /nfs/dbraw/zinc/29/35/42/1059293542.db2.gz MCSVWPSRQFIKLP-SFHVURJKSA-N 1 2 549.122 3.169 20 0 KGADLO CCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1 ZINC000514375170 1059294381 /nfs/dbraw/zinc/29/43/81/1059294381.db2.gz LMYWRBGAWCYUCT-UHFFFAOYSA-N 1 2 542.687 3.299 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)N(C)Cc2c(F)cccc2Cl)n1CCN1CCOCC1)[NH+](C)C ZINC000514375172 1059294248 /nfs/dbraw/zinc/29/42/48/1059294248.db2.gz MJYBVDHOJLLUQE-FQEVSTJZSA-N 1 2 513.083 3.166 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)N(C)Cc2c(F)cccc2Cl)n1CCN1CCOCC1)[NH+](C)C ZINC000514375173 1059294222 /nfs/dbraw/zinc/29/42/22/1059294222.db2.gz MJYBVDHOJLLUQE-HXUWFJFHSA-N 1 2 513.083 3.166 20 0 KGADLO COc1ccc(C)cc1NC(=O)CNC(=O)CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1 ZINC000514375243 1059292879 /nfs/dbraw/zinc/29/28/79/1059292879.db2.gz NLTRYMAEHJNUPN-UHFFFAOYSA-N 1 2 508.648 3.086 20 0 KGADLO CCCN(C(=O)CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000514375354 1059291701 /nfs/dbraw/zinc/29/17/01/1059291701.db2.gz NXFFPFUUAWRMRY-UHFFFAOYSA-N 1 2 588.738 3.350 20 0 KGADLO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000514375389 1059308511 /nfs/dbraw/zinc/30/85/11/1059308511.db2.gz PKYFHCAFMMNOAX-UHFFFAOYSA-N 1 2 611.794 3.215 20 0 KGADLO Cc1ccc(NC(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)cc1S(=O)(=O)N(C)C ZINC000514375570 1059306783 /nfs/dbraw/zinc/30/67/83/1059306783.db2.gz RRSDMCGYWSHBHR-UHFFFAOYSA-N 1 2 514.677 3.153 20 0 KGADLO CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1 ZINC000514375583 1059307436 /nfs/dbraw/zinc/30/74/36/1059307436.db2.gz SDVSPOSLUMEVRZ-UHFFFAOYSA-N 1 2 613.810 3.461 20 0 KGADLO O=C(CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)N([C@@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000514375629 1059307252 /nfs/dbraw/zinc/30/72/52/1059307252.db2.gz UBUAFICKTLPQIL-HSZRJFAPSA-N 1 2 531.748 3.363 20 0 KGADLO O=C(CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)N([C@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000514375632 1059307299 /nfs/dbraw/zinc/30/72/99/1059307299.db2.gz UBUAFICKTLPQIL-QHCPKHFHSA-N 1 2 531.748 3.363 20 0 KGADLO COC(=O)C1CCN(C(=O)CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(OC(F)F)cc2)CC1 ZINC000514375667 1059306900 /nfs/dbraw/zinc/30/69/00/1059306900.db2.gz UWWPSNWBDSIDQT-UHFFFAOYSA-N 1 2 523.606 3.358 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514375705 1059306931 /nfs/dbraw/zinc/30/69/31/1059306931.db2.gz UHPLLONNQJYKTP-GOSISDBHSA-N 1 2 500.591 3.373 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514375707 1059306818 /nfs/dbraw/zinc/30/68/18/1059306818.db2.gz UHPLLONNQJYKTP-SFHVURJKSA-N 1 2 500.591 3.373 20 0 KGADLO O=C(CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000514375832 1059305917 /nfs/dbraw/zinc/30/59/17/1059305917.db2.gz XIJHVWLMBXPTDC-UHFFFAOYSA-N 1 2 540.715 3.438 20 0 KGADLO C[C@H](c1nnc(SCC(=O)N([C@@H]2CCS(=O)(=O)C2)C2CCCCC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000514375932 1059306007 /nfs/dbraw/zinc/30/60/07/1059306007.db2.gz WZOKFEORUFFVPS-DYESRHJHSA-N 1 2 523.700 3.470 20 0 KGADLO C[C@@H](c1nnc(SCC(=O)N([C@@H]2CCS(=O)(=O)C2)C2CCCCC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000514375933 1059304031 /nfs/dbraw/zinc/30/40/31/1059304031.db2.gz WZOKFEORUFFVPS-LAUBAEHRSA-N 1 2 523.700 3.470 20 0 KGADLO C[C@H](c1nnc(SCC(=O)N([C@H]2CCS(=O)(=O)C2)C2CCCCC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000514375934 1059304217 /nfs/dbraw/zinc/30/42/17/1059304217.db2.gz WZOKFEORUFFVPS-UTKZUKDTSA-N 1 2 523.700 3.470 20 0 KGADLO C[C@@H](c1nnc(SCC(=O)N([C@H]2CCS(=O)(=O)C2)C2CCCCC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000514375935 1059304070 /nfs/dbraw/zinc/30/40/70/1059304070.db2.gz WZOKFEORUFFVPS-UWJYYQICSA-N 1 2 523.700 3.470 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1CCN1CCOCC1)[NH+](C)C ZINC000514375943 1059304136 /nfs/dbraw/zinc/30/41/36/1059304136.db2.gz XJKIAXWLQGPLRH-GOSISDBHSA-N 1 2 500.591 3.373 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1CCN1CCOCC1)[NH+](C)C ZINC000514375944 1059304624 /nfs/dbraw/zinc/30/46/24/1059304624.db2.gz XJKIAXWLQGPLRH-SFHVURJKSA-N 1 2 500.591 3.373 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)n1CCN1CCOCC1)[NH+](C)C ZINC000514376006 1059304710 /nfs/dbraw/zinc/30/47/10/1059304710.db2.gz ZCHAJAFUVAFUNW-DEOSSOPVSA-N 1 2 607.847 3.307 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)n1CCN1CCOCC1)[NH+](C)C ZINC000514376007 1059305079 /nfs/dbraw/zinc/30/50/79/1059305079.db2.gz ZCHAJAFUVAFUNW-XMMPIXPASA-N 1 2 607.847 3.307 20 0 KGADLO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000514376011 1059305010 /nfs/dbraw/zinc/30/50/10/1059305010.db2.gz ZEKABEKRYRLOCP-UHFFFAOYSA-N 1 2 561.133 3.142 20 0 KGADLO CCn1c(CCC(=O)Nc2nc(C[NH+]3CCCCC3)cs2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000514377634 1059322911 /nfs/dbraw/zinc/32/29/11/1059322911.db2.gz CVEBUNSFXACZGZ-UHFFFAOYSA-N 1 2 504.682 3.320 20 0 KGADLO COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)Nc3nc(C[NH+]4CCC(C)CC4)cs3)CC2)c(C(=O)OC)c1C ZINC000514379922 1059338039 /nfs/dbraw/zinc/33/80/39/1059338039.db2.gz WXTOKVXWQCBTHC-UHFFFAOYSA-N 1 2 598.769 3.358 20 0 KGADLO CCCCn1c(CCC(=O)N2CCN(c3cccc[nH+]3)CC2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000514380025 1059337060 /nfs/dbraw/zinc/33/70/60/1059337060.db2.gz CZAORNCKFQHKSZ-UHFFFAOYSA-N 1 2 524.691 3.297 20 0 KGADLO CC1CC[NH+](Cc2csc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)CC1 ZINC000514380164 1059337022 /nfs/dbraw/zinc/33/70/22/1059337022.db2.gz XNNUUSOOOIQLMC-UHFFFAOYSA-N 1 2 520.677 3.186 20 0 KGADLO COc1ccc(CCn2c(=O)c3c4c(sc3nc2SC[C@@H](O)C[NH+]2CCOCC2)CCCC4)cc1OC ZINC000514380407 1059412763 /nfs/dbraw/zinc/41/27/63/1059412763.db2.gz KEHXHVHGYYNOQT-IBGZPJMESA-N 1 2 545.727 3.382 20 0 KGADLO COc1ccc(CCn2c(=O)c3c4c(sc3nc2SC[C@H](O)C[NH+]2CCOCC2)CCCC4)cc1OC ZINC000514380408 1059413728 /nfs/dbraw/zinc/41/37/28/1059413728.db2.gz KEHXHVHGYYNOQT-LJQANCHMSA-N 1 2 545.727 3.382 20 0 KGADLO CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CC[NH+]3CCN(C(C)=O)CC3)ccc2OC)cc1Br ZINC000514380477 1059301536 /nfs/dbraw/zinc/30/15/36/1059301536.db2.gz LRORMNJIJQVXRM-UHFFFAOYSA-N 1 2 583.505 3.150 20 0 KGADLO O=C(C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000514381409 1059342359 /nfs/dbraw/zinc/34/23/59/1059342359.db2.gz DQLHWYLUZDCOEW-UHFFFAOYSA-N 1 2 525.593 3.329 20 0 KGADLO COCCN(C(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000514381557 1059426170 /nfs/dbraw/zinc/42/61/70/1059426170.db2.gz JDPQAQBIJCHODR-JOCHJYFZSA-N 1 2 618.764 3.479 20 0 KGADLO COCCN(C(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000514381558 1059426246 /nfs/dbraw/zinc/42/62/46/1059426246.db2.gz JDPQAQBIJCHODR-QFIPXVFZSA-N 1 2 618.764 3.479 20 0 KGADLO CCCCn1c(CCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514382650 1059347622 /nfs/dbraw/zinc/34/76/22/1059347622.db2.gz UIWTXUCUXTYEBT-UHFFFAOYSA-N 1 2 583.755 3.013 20 0 KGADLO CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1 ZINC000514382726 1059347257 /nfs/dbraw/zinc/34/72/57/1059347257.db2.gz BMFRPWOAMAJDBJ-UHFFFAOYSA-N 1 2 547.056 3.259 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)N(CC)c2nc3ccccc3s2)n1CCN1CCOCC1)[NH+](C)C ZINC000514382976 1059345829 /nfs/dbraw/zinc/34/58/29/1059345829.db2.gz AEHHLEKXBVMZBV-IBGZPJMESA-N 1 2 517.725 3.378 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)N(CC)c2nc3ccccc3s2)n1CCN1CCOCC1)[NH+](C)C ZINC000514382977 1059345698 /nfs/dbraw/zinc/34/56/98/1059345698.db2.gz AEHHLEKXBVMZBV-LJQANCHMSA-N 1 2 517.725 3.378 20 0 KGADLO O=C(NCc1ccccc1CN1CCOCC1)c1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000514383399 1059353469 /nfs/dbraw/zinc/35/34/69/1059353469.db2.gz IPKZPZKUNXJPAP-UHFFFAOYSA-N 1 2 542.680 3.211 20 0 KGADLO C[C@H](Sc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000514384550 1059359079 /nfs/dbraw/zinc/35/90/79/1059359079.db2.gz VSOZINMNBGPZMI-KRWDZBQOSA-N 1 2 513.595 3.307 20 0 KGADLO C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000514384551 1059359011 /nfs/dbraw/zinc/35/90/11/1059359011.db2.gz VSOZINMNBGPZMI-QGZVFWFLSA-N 1 2 513.595 3.307 20 0 KGADLO O=C(CCNS(=O)(=O)c1cc(Br)ccc1Br)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000514384883 1059357179 /nfs/dbraw/zinc/35/71/79/1059357179.db2.gz VLZSASWPSFFFGF-UHFFFAOYSA-N 1 2 561.296 3.351 20 0 KGADLO C[C@@H](c1nnc(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000514385064 1059355074 /nfs/dbraw/zinc/35/50/74/1059355074.db2.gz YZRKQHGKGRCXAE-INIZCTEOSA-N 1 2 502.641 3.167 20 0 KGADLO C[C@H](c1nnc(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000514385065 1059354999 /nfs/dbraw/zinc/35/49/99/1059354999.db2.gz YZRKQHGKGRCXAE-MRXNPFEDSA-N 1 2 502.641 3.167 20 0 KGADLO O=C(CN1CC[NH+](C[C@@H](O)COc2cccc(Br)c2)CC1)Nc1ccc(OC(F)(F)F)cc1 ZINC000514385100 1059355489 /nfs/dbraw/zinc/35/54/89/1059355489.db2.gz ZYAQRUWXAUGCQV-GOSISDBHSA-N 1 2 532.357 3.344 20 0 KGADLO O=C(CN1CC[NH+](C[C@H](O)COc2cccc(Br)c2)CC1)Nc1ccc(OC(F)(F)F)cc1 ZINC000514385101 1059355357 /nfs/dbraw/zinc/35/53/57/1059355357.db2.gz ZYAQRUWXAUGCQV-SFHVURJKSA-N 1 2 532.357 3.344 20 0 KGADLO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccc(Cl)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000514386066 1059363395 /nfs/dbraw/zinc/36/33/95/1059363395.db2.gz BOHWUMKNNKICTI-UHFFFAOYSA-N 1 2 575.160 3.283 20 0 KGADLO CC(C)CCn1c2nnc(SCC(=O)NCc3ccccc3C[NH+]3CCOCC3)n2c2ccccc2c1=O ZINC000514386128 1059362502 /nfs/dbraw/zinc/36/25/02/1059362502.db2.gz FCBPERBFBMEAPD-UHFFFAOYSA-N 1 2 534.686 3.331 20 0 KGADLO COCCn1c(=O)c2cc(Br)ccc2nc1SCC(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000514386150 1059362824 /nfs/dbraw/zinc/36/28/24/1059362824.db2.gz FZMHGRKBPMCGIT-UHFFFAOYSA-N 1 2 537.505 3.303 20 0 KGADLO C[C@@H](c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000514386184 1059361292 /nfs/dbraw/zinc/36/12/92/1059361292.db2.gz GVQHJTXPGDQBKE-KRWDZBQOSA-N 1 2 567.112 3.308 20 0 KGADLO C[C@H](c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000514386185 1059361247 /nfs/dbraw/zinc/36/12/47/1059361247.db2.gz GVQHJTXPGDQBKE-QGZVFWFLSA-N 1 2 567.112 3.308 20 0 KGADLO C[C@@H](c1nnc(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)n1-c1ccc(F)cc1)[NH+](C)C ZINC000514386558 1059373611 /nfs/dbraw/zinc/37/36/11/1059373611.db2.gz SLSNVGTUXIWPNU-INIZCTEOSA-N 1 2 549.698 3.076 20 0 KGADLO C[C@H](c1nnc(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)n1-c1ccc(F)cc1)[NH+](C)C ZINC000514386559 1059373771 /nfs/dbraw/zinc/37/37/71/1059373771.db2.gz SLSNVGTUXIWPNU-MRXNPFEDSA-N 1 2 549.698 3.076 20 0 KGADLO COc1cccc(NC(=O)CN(C)C(=O)CSc2nnc(C[NH+]3CCCC3)n2Cc2ccccc2)c1 ZINC000514386562 1059373535 /nfs/dbraw/zinc/37/35/35/1059373535.db2.gz SLXOXXCYUYMXEL-UHFFFAOYSA-N 1 2 508.648 3.120 20 0 KGADLO C[C@H](c1nnc(SCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000514386629 1059372392 /nfs/dbraw/zinc/37/23/92/1059372392.db2.gz WDULNLNPXACZNB-JOCHJYFZSA-N 1 2 584.768 3.244 20 0 KGADLO C[C@@H](c1nnc(SCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000514386630 1059372461 /nfs/dbraw/zinc/37/24/61/1059372461.db2.gz WDULNLNPXACZNB-QFIPXVFZSA-N 1 2 584.768 3.244 20 0 KGADLO COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCC3)ccc2OC)cc1Cl ZINC000514386826 1059370666 /nfs/dbraw/zinc/37/06/66/1059370666.db2.gz DLBVMDBUHBEEEF-UHFFFAOYSA-N 1 2 512.028 3.382 20 0 KGADLO CC(=O)c1ccc(OC[C@@H](O)CSc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)cc1 ZINC000514386868 1059371033 /nfs/dbraw/zinc/37/10/33/1059371033.db2.gz GUDWNNTXVWLJSK-JOCHJYFZSA-N 1 2 500.596 3.151 20 0 KGADLO CC(=O)c1ccc(OC[C@H](O)CSc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)cc1 ZINC000514386869 1059371229 /nfs/dbraw/zinc/37/12/29/1059371229.db2.gz GUDWNNTXVWLJSK-QFIPXVFZSA-N 1 2 500.596 3.151 20 0 KGADLO COc1ccc(CNC(=O)[C@@H](C)Sc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)cc1OC ZINC000514387057 1059369154 /nfs/dbraw/zinc/36/91/54/1059369154.db2.gz AOQSYLGIDYJAKR-GOSISDBHSA-N 1 2 529.638 3.231 20 0 KGADLO COc1ccc(CNC(=O)[C@H](C)Sc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)cc1OC ZINC000514387058 1059369490 /nfs/dbraw/zinc/36/94/90/1059369490.db2.gz AOQSYLGIDYJAKR-SFHVURJKSA-N 1 2 529.638 3.231 20 0 KGADLO CCN(Cc1ccc(OC)c(OC)c1)C(=O)C[N@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1CC(=O)OC ZINC000514387189 1059368614 /nfs/dbraw/zinc/36/86/14/1059368614.db2.gz KPNUUIGDFCIELC-NRFANRHFSA-N 1 2 500.592 3.232 20 0 KGADLO CCN(Cc1ccc(OC)c(OC)c1)C(=O)C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1CC(=O)OC ZINC000514387189 1059368592 /nfs/dbraw/zinc/36/85/92/1059368592.db2.gz KPNUUIGDFCIELC-NRFANRHFSA-N 1 2 500.592 3.232 20 0 KGADLO CCN(Cc1ccc(OC)c(OC)c1)C(=O)C[N@H+]1CCc2cc(OC)c(OC)cc2[C@H]1CC(=O)OC ZINC000514387190 1059368708 /nfs/dbraw/zinc/36/87/08/1059368708.db2.gz KPNUUIGDFCIELC-OAQYLSRUSA-N 1 2 500.592 3.232 20 0 KGADLO CCN(Cc1ccc(OC)c(OC)c1)C(=O)C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@H]1CC(=O)OC ZINC000514387190 1059368690 /nfs/dbraw/zinc/36/86/90/1059368690.db2.gz KPNUUIGDFCIELC-OAQYLSRUSA-N 1 2 500.592 3.232 20 0 KGADLO CCCCCN(C(=O)CCC(=O)N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514387629 1059379701 /nfs/dbraw/zinc/37/97/01/1059379701.db2.gz LDUFINJIVYLIBH-UHFFFAOYSA-N 1 2 570.739 3.205 20 0 KGADLO COc1ccc(COC[C@@H](O)CSc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)cc1OC ZINC000514388502 1059386147 /nfs/dbraw/zinc/38/61/47/1059386147.db2.gz ZHUYHMHFACNTNH-JOCHJYFZSA-N 1 2 532.638 3.103 20 0 KGADLO COc1ccc(COC[C@H](O)CSc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)cc1OC ZINC000514388503 1059386066 /nfs/dbraw/zinc/38/60/66/1059386066.db2.gz ZHUYHMHFACNTNH-QFIPXVFZSA-N 1 2 532.638 3.103 20 0 KGADLO CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCN(c4cc(C)[nH+]c(C(C)C)n4)CC3)cc2)cc1 ZINC000514388789 1059385075 /nfs/dbraw/zinc/38/50/75/1059385075.db2.gz ZBLVPWHLQRASRJ-UHFFFAOYSA-N 1 2 580.711 3.420 20 0 KGADLO CCOC(=O)c1sc2nc(CSCCC(=O)N3CC[NH+](Cc4ccsc4)CC3)[nH]c(=O)c2c1C ZINC000514389094 1059382189 /nfs/dbraw/zinc/38/21/89/1059382189.db2.gz YWXPKXBCTMQDMQ-UHFFFAOYSA-N 1 2 520.702 3.499 20 0 KGADLO C[C@H](c1nnc(SCC(=O)N2CCN(C(=O)Nc3ccccc3)CC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000514389985 1059391878 /nfs/dbraw/zinc/39/18/78/1059391878.db2.gz ULRYNIXOKDVAJG-GOSISDBHSA-N 1 2 511.627 3.497 20 0 KGADLO C[C@@H](c1nnc(SCC(=O)N2CCN(C(=O)Nc3ccccc3)CC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000514389986 1059391919 /nfs/dbraw/zinc/39/19/19/1059391919.db2.gz ULRYNIXOKDVAJG-SFHVURJKSA-N 1 2 511.627 3.497 20 0 KGADLO C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CSc1nnc(C[NH+]2CCCC2)n1-c1ccc(Cl)cc1 ZINC000514390124 1059390288 /nfs/dbraw/zinc/39/02/88/1059390288.db2.gz YTYFTHGROUXLDO-INIZCTEOSA-N 1 2 547.106 3.234 20 0 KGADLO C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CSc1nnc(C[NH+]2CCCC2)n1-c1ccc(Cl)cc1 ZINC000514390125 1059390244 /nfs/dbraw/zinc/39/02/44/1059390244.db2.gz YTYFTHGROUXLDO-MRXNPFEDSA-N 1 2 547.106 3.234 20 0 KGADLO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCN(c3cc(C)[nH+]c(C(C)C)n3)CC1)n2C ZINC000514390310 1059389850 /nfs/dbraw/zinc/38/98/50/1059389850.db2.gz FQAFKDDQJQHOMQ-UHFFFAOYSA-N 1 2 541.722 3.107 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)N2CCc3sccc3[C@@H]2CC)n1CCN1CCOCC1)[NH+](C)C ZINC000514391420 1059406925 /nfs/dbraw/zinc/40/69/25/1059406925.db2.gz ITFPTHZTBQKWEH-PMACEKPBSA-N 1 2 506.742 3.313 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)N2CCc3sccc3[C@H]2CC)n1CCN1CCOCC1)[NH+](C)C ZINC000514391421 1059406831 /nfs/dbraw/zinc/40/68/31/1059406831.db2.gz ITFPTHZTBQKWEH-UXHICEINSA-N 1 2 506.742 3.313 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)N2CCc3sccc3[C@@H]2CC)n1CCN1CCOCC1)[NH+](C)C ZINC000514391422 1059406967 /nfs/dbraw/zinc/40/69/67/1059406967.db2.gz ITFPTHZTBQKWEH-VQTJNVASSA-N 1 2 506.742 3.313 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)N2CCc3sccc3[C@H]2CC)n1CCN1CCOCC1)[NH+](C)C ZINC000514391423 1059406994 /nfs/dbraw/zinc/40/69/94/1059406994.db2.gz ITFPTHZTBQKWEH-WOJBJXKFSA-N 1 2 506.742 3.313 20 0 KGADLO O=C(CSc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1)Nc1cccc(C(=O)NC2CC2)c1 ZINC000514391461 1059407850 /nfs/dbraw/zinc/40/78/50/1059407850.db2.gz KIUJDRYPINSSJT-UHFFFAOYSA-N 1 2 524.622 3.039 20 0 KGADLO COc1cc(CCNC(=O)CSc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)ccc1OC(F)F ZINC000514391471 1059407867 /nfs/dbraw/zinc/40/78/67/1059407867.db2.gz KRWYUONWFJSALK-UHFFFAOYSA-N 1 2 565.618 3.477 20 0 KGADLO C[C@H]1CCC[N@@H+](Cc2csc(NC(=O)CCn3c(=O)oc4cc(S(=O)(=O)N5CCCC5)ccc43)n2)C1 ZINC000514391653 1059403905 /nfs/dbraw/zinc/40/39/05/1059403905.db2.gz MSOGBEAIUQTQDL-KRWDZBQOSA-N 1 2 533.676 3.096 20 0 KGADLO C[C@H]1CCC[N@H+](Cc2csc(NC(=O)CCn3c(=O)oc4cc(S(=O)(=O)N5CCCC5)ccc43)n2)C1 ZINC000514391653 1059403900 /nfs/dbraw/zinc/40/39/00/1059403900.db2.gz MSOGBEAIUQTQDL-KRWDZBQOSA-N 1 2 533.676 3.096 20 0 KGADLO C[C@@H]1CCC[N@@H+](Cc2csc(NC(=O)CCn3c(=O)oc4cc(S(=O)(=O)N5CCCC5)ccc43)n2)C1 ZINC000514391655 1059403970 /nfs/dbraw/zinc/40/39/70/1059403970.db2.gz MSOGBEAIUQTQDL-QGZVFWFLSA-N 1 2 533.676 3.096 20 0 KGADLO C[C@@H]1CCC[N@H+](Cc2csc(NC(=O)CCn3c(=O)oc4cc(S(=O)(=O)N5CCCC5)ccc43)n2)C1 ZINC000514391655 1059403966 /nfs/dbraw/zinc/40/39/66/1059403966.db2.gz MSOGBEAIUQTQDL-QGZVFWFLSA-N 1 2 533.676 3.096 20 0 KGADLO Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)Sc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1 ZINC000514391933 1059363826 /nfs/dbraw/zinc/36/38/26/1059363826.db2.gz QKGZUFVFCYCPTR-FQEVSTJZSA-N 1 2 540.665 3.269 20 0 KGADLO Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)Sc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1 ZINC000514391934 1059364008 /nfs/dbraw/zinc/36/40/08/1059364008.db2.gz QKGZUFVFCYCPTR-HXUWFJFHSA-N 1 2 540.665 3.269 20 0 KGADLO COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1 ZINC000514392124 1059412051 /nfs/dbraw/zinc/41/20/51/1059412051.db2.gz REDDDHBMZUJBMW-DEOSSOPVSA-N 1 2 532.670 3.396 20 0 KGADLO COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1 ZINC000514392125 1059412030 /nfs/dbraw/zinc/41/20/30/1059412030.db2.gz REDDDHBMZUJBMW-XMMPIXPASA-N 1 2 532.670 3.396 20 0 KGADLO COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(-c3ccc(F)cc3)n1CC[NH+]1CCOCC1)CC2 ZINC000514392159 1059409739 /nfs/dbraw/zinc/40/97/39/1059409739.db2.gz VADMEXDNTOHLDA-UHFFFAOYSA-N 1 2 541.649 3.111 20 0 KGADLO CC[C@@H](c1nnc(SCC(=O)N(C)Cc2ccc(Cl)s2)n1CCN1CCOCC1)[NH+](C)C ZINC000514392193 1059410693 /nfs/dbraw/zinc/41/06/93/1059410693.db2.gz VLETVCMAFXJJGR-KRWDZBQOSA-N 1 2 501.122 3.089 20 0 KGADLO CC[C@H](c1nnc(SCC(=O)N(C)Cc2ccc(Cl)s2)n1CCN1CCOCC1)[NH+](C)C ZINC000514392199 1059410734 /nfs/dbraw/zinc/41/07/34/1059410734.db2.gz VLETVCMAFXJJGR-QGZVFWFLSA-N 1 2 501.122 3.089 20 0 KGADLO Cc1cccc(N2CCN(C(=O)CSc3nnc(-c4ccc(F)cc4)n3CC[NH+]3CCOCC3)CC2)c1 ZINC000514392644 1059490384 /nfs/dbraw/zinc/49/03/84/1059490384.db2.gz ZQEZBQCJWSDABQ-UHFFFAOYSA-N 1 2 524.666 3.166 20 0 KGADLO C[C@H]1CCCN(c2nnc(SCC(=O)NCc3ccccc3C[NH+]3CCOCC3)n2Cc2ccco2)C1 ZINC000514393501 1059504014 /nfs/dbraw/zinc/50/40/14/1059504014.db2.gz CVUDOHDMLGBHBE-NRFANRHFSA-N 1 2 524.691 3.396 20 0 KGADLO C[C@@H]1CCCN(c2nnc(SCC(=O)NCc3ccccc3C[NH+]3CCOCC3)n2Cc2ccco2)C1 ZINC000514393502 1059504578 /nfs/dbraw/zinc/50/45/78/1059504578.db2.gz CVUDOHDMLGBHBE-OAQYLSRUSA-N 1 2 524.691 3.396 20 0 KGADLO O=C(CSc1nnc(N2CCCCC2)n1C[C@H]1CCCO1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000514394344 1059493215 /nfs/dbraw/zinc/49/32/15/1059493215.db2.gz USGSQDCAELURRG-JOCHJYFZSA-N 1 2 500.669 3.010 20 0 KGADLO O=C(CSc1nnc(N2CCCCC2)n1C[C@@H]1CCCO1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000514394345 1059493170 /nfs/dbraw/zinc/49/31/70/1059493170.db2.gz USGSQDCAELURRG-QFIPXVFZSA-N 1 2 500.669 3.010 20 0 KGADLO CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000514394435 1059515990 /nfs/dbraw/zinc/51/59/90/1059515990.db2.gz NITNMXSTMIHXRO-HHHXNRCGSA-N 1 2 522.671 3.362 20 0 KGADLO CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000514394436 1059515849 /nfs/dbraw/zinc/51/58/49/1059515849.db2.gz NITNMXSTMIHXRO-MHZLTWQESA-N 1 2 522.671 3.362 20 0 KGADLO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 ZINC000514394965 1059510873 /nfs/dbraw/zinc/51/08/73/1059510873.db2.gz YECFCKMUBKGCAV-FQEVSTJZSA-N 1 2 512.657 3.411 20 0 KGADLO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 ZINC000514394965 1059510855 /nfs/dbraw/zinc/51/08/55/1059510855.db2.gz YECFCKMUBKGCAV-FQEVSTJZSA-N 1 2 512.657 3.411 20 0 KGADLO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 ZINC000514394966 1059510951 /nfs/dbraw/zinc/51/09/51/1059510951.db2.gz YECFCKMUBKGCAV-HXUWFJFHSA-N 1 2 512.657 3.411 20 0 KGADLO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 ZINC000514394966 1059510935 /nfs/dbraw/zinc/51/09/35/1059510935.db2.gz YECFCKMUBKGCAV-HXUWFJFHSA-N 1 2 512.657 3.411 20 0 KGADLO CCn1c(SCC(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)nnc1-c1ccc(Cl)cc1Cl ZINC000514395515 1059521413 /nfs/dbraw/zinc/52/14/13/1059521413.db2.gz MJUMMNQJNSVFIJ-UHFFFAOYSA-N 1 2 532.461 3.389 20 0 KGADLO O=C(NCc1cc[nH+]c(N2CCCC2)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 ZINC000514395966 1059516616 /nfs/dbraw/zinc/51/66/16/1059516616.db2.gz YEJCLLULHOAZMI-GOSISDBHSA-N 1 2 507.454 3.161 20 0 KGADLO O=C(NCc1cc[nH+]c(N2CCCC2)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 ZINC000514395967 1059517187 /nfs/dbraw/zinc/51/71/87/1059517187.db2.gz YEJCLLULHOAZMI-SFHVURJKSA-N 1 2 507.454 3.161 20 0 KGADLO CCCCn1c(C[NH+]2CCC(C(=O)N3CCCCC3)CC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000514400801 1059435457 /nfs/dbraw/zinc/43/54/57/1059435457.db2.gz ARDSVINMNBQNQA-UHFFFAOYSA-N 1 2 506.651 3.372 20 0 KGADLO O=C(CN1CCN(C(=O)CN2CC[NH+](CCOc3ccc(Cl)cc3)CC2)CC1)Nc1ccccc1C(F)(F)F ZINC000514400964 1059434531 /nfs/dbraw/zinc/43/45/31/1059434531.db2.gz GZIRAHOUZYSXIJ-UHFFFAOYSA-N 1 2 568.040 3.138 20 0 KGADLO COC(=O)CCCCCn1c(=O)c2ccccc2nc1SCC(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000514402052 1059441097 /nfs/dbraw/zinc/44/10/97/1059441097.db2.gz KTDHFPRQQCEYGE-UHFFFAOYSA-N 1 2 552.697 3.371 20 0 KGADLO C[C@@H](c1nnc(SCC(=O)N2CCCc3cc(S(=O)(=O)N(C)C)ccc32)n1-c1ccc(F)cc1)[NH+](C)C ZINC000514402497 1059463183 /nfs/dbraw/zinc/46/31/83/1059463183.db2.gz AKJLUYJTPUSMSV-KRWDZBQOSA-N 1 2 546.694 3.351 20 0 KGADLO C[C@H](c1nnc(SCC(=O)N2CCCc3cc(S(=O)(=O)N(C)C)ccc32)n1-c1ccc(F)cc1)[NH+](C)C ZINC000514402498 1059464433 /nfs/dbraw/zinc/46/44/33/1059464433.db2.gz AKJLUYJTPUSMSV-QGZVFWFLSA-N 1 2 546.694 3.351 20 0 KGADLO CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1 ZINC000514402619 1059461036 /nfs/dbraw/zinc/46/10/36/1059461036.db2.gz DBOPNYSCCVAOEX-UHFFFAOYSA-N 1 2 524.622 3.272 20 0 KGADLO CCCCn1c2nc(CCC(=O)NCc3cccc(Cn4cc[nH+]c4)c3)n(CC(C)C)c2c(=O)[nH]c1=O ZINC000514403160 1059454752 /nfs/dbraw/zinc/45/47/52/1059454752.db2.gz WFEBOWBZQSMTKL-UHFFFAOYSA-N 1 2 505.623 3.249 20 0 KGADLO Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(C[NH+]3CCCC3)n2Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1 ZINC000514403164 1059450301 /nfs/dbraw/zinc/45/03/01/1059450301.db2.gz JSIVDQHFVVXSMT-JOCHJYFZSA-N 1 2 584.768 3.371 20 0 KGADLO Cc1ccc(NC(=O)[C@H](C)Sc2nnc(C[NH+]3CCCC3)n2Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1 ZINC000514403166 1059450397 /nfs/dbraw/zinc/45/03/97/1059450397.db2.gz JSIVDQHFVVXSMT-QFIPXVFZSA-N 1 2 584.768 3.371 20 0 KGADLO CCCCn1c(CCC(=O)NCc2cc[nH+]c(N3CCCC3)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514403307 1059449520 /nfs/dbraw/zinc/44/95/20/1059449520.db2.gz YEAOYYSGFZMVNJ-UHFFFAOYSA-N 1 2 554.717 3.102 20 0 KGADLO CCCOc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)C2=O)cc1OCCC ZINC000514403535 1059475936 /nfs/dbraw/zinc/47/59/36/1059475936.db2.gz MFMARPCGDJNRNS-UHFFFAOYSA-N 1 2 538.601 3.030 20 0 KGADLO CCOC(=O)c1sc2nc(CSCCC(=O)NC[C@H]3C[N@@H+](Cc4ccccc4)CCO3)[nH]c(=O)c2c1C ZINC000514403789 1059473797 /nfs/dbraw/zinc/47/37/97/1059473797.db2.gz QISYETYOIDPKNV-IBGZPJMESA-N 1 2 544.699 3.110 20 0 KGADLO CCOC(=O)c1sc2nc(CSCCC(=O)NC[C@H]3C[N@H+](Cc4ccccc4)CCO3)[nH]c(=O)c2c1C ZINC000514403789 1059473779 /nfs/dbraw/zinc/47/37/79/1059473779.db2.gz QISYETYOIDPKNV-IBGZPJMESA-N 1 2 544.699 3.110 20 0 KGADLO CCOC(=O)c1sc2nc(CSCCC(=O)NC[C@@H]3C[N@@H+](Cc4ccccc4)CCO3)[nH]c(=O)c2c1C ZINC000514403792 1059474985 /nfs/dbraw/zinc/47/49/85/1059474985.db2.gz QISYETYOIDPKNV-LJQANCHMSA-N 1 2 544.699 3.110 20 0 KGADLO CCOC(=O)c1sc2nc(CSCCC(=O)NC[C@@H]3C[N@H+](Cc4ccccc4)CCO3)[nH]c(=O)c2c1C ZINC000514403792 1059474974 /nfs/dbraw/zinc/47/49/74/1059474974.db2.gz QISYETYOIDPKNV-LJQANCHMSA-N 1 2 544.699 3.110 20 0 KGADLO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 ZINC000514403797 1059474955 /nfs/dbraw/zinc/47/49/55/1059474955.db2.gz QOLHMDJKLDPSDF-IBGZPJMESA-N 1 2 542.521 3.060 20 0 KGADLO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 ZINC000514403800 1059475029 /nfs/dbraw/zinc/47/50/29/1059475029.db2.gz QOLHMDJKLDPSDF-LJQANCHMSA-N 1 2 542.521 3.060 20 0 KGADLO Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)NCC(C)(C)[NH+]3CCOCC3)c2)c1 ZINC000514404136 1059468104 /nfs/dbraw/zinc/46/81/04/1059468104.db2.gz ZOQWBXKRWAWHEK-UHFFFAOYSA-N 1 2 510.454 3.399 20 0 KGADLO Cc1c(Cl)cccc1NC(=O)CNC(=O)CSc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1 ZINC000514404216 1059468160 /nfs/dbraw/zinc/46/81/60/1059468160.db2.gz CIWSCGQQEISTSC-UHFFFAOYSA-N 1 2 547.056 3.225 20 0 KGADLO CCn1c(CSc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514404275 1059466339 /nfs/dbraw/zinc/46/63/39/1059466339.db2.gz AREPODFRQJSXSH-UHFFFAOYSA-N 1 2 615.757 3.099 20 0 KGADLO CCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)CC1 ZINC000514404281 1059467059 /nfs/dbraw/zinc/46/70/59/1059467059.db2.gz ATNIBSQWTJNTCC-UHFFFAOYSA-N 1 2 547.729 3.301 20 0 KGADLO CCOC(=O)c1c(CC(=O)OC)c(C(=O)OC)sc1NC(=O)C[N@@H+](C)Cc1ccccc1N1CCCC1 ZINC000514404378 1059466289 /nfs/dbraw/zinc/46/62/89/1059466289.db2.gz FJJYMKPKQLWNRO-UHFFFAOYSA-N 1 2 531.631 3.098 20 0 KGADLO CCOC(=O)c1c(CC(=O)OC)c(C(=O)OC)sc1NC(=O)C[N@H+](C)Cc1ccccc1N1CCCC1 ZINC000514404378 1059466279 /nfs/dbraw/zinc/46/62/79/1059466279.db2.gz FJJYMKPKQLWNRO-UHFFFAOYSA-N 1 2 531.631 3.098 20 0 KGADLO CCCCn1c(CCC(=O)N2CC[NH+](Cc3ccsc3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000514404562 1059527648 /nfs/dbraw/zinc/52/76/48/1059527648.db2.gz IJOJNVNDDPFLAQ-UHFFFAOYSA-N 1 2 517.721 3.425 20 0 KGADLO C[C@@H](c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000514404566 1059527512 /nfs/dbraw/zinc/52/75/12/1059527512.db2.gz IKSKAJSKTKQQOP-INIZCTEOSA-N 1 2 585.102 3.447 20 0 KGADLO C[C@H](c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000514404567 1059527478 /nfs/dbraw/zinc/52/74/78/1059527478.db2.gz IKSKAJSKTKQQOP-MRXNPFEDSA-N 1 2 585.102 3.447 20 0 KGADLO COc1cc(OC)c(OC)cc1CNC(=O)CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1 ZINC000514404734 1059526267 /nfs/dbraw/zinc/52/62/67/1059526267.db2.gz KMCWARDWDJMZNA-UHFFFAOYSA-N 1 2 511.648 3.357 20 0 KGADLO CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[N@@H+](C)Cc2ccc(OC(F)F)c(OC)c2)c1 ZINC000514404797 1059525375 /nfs/dbraw/zinc/52/53/75/1059525375.db2.gz NDBPSUGNJUKRDC-UHFFFAOYSA-N 1 2 515.579 3.406 20 0 KGADLO CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C[N@H+](C)Cc2ccc(OC(F)F)c(OC)c2)c1 ZINC000514404797 1059525357 /nfs/dbraw/zinc/52/53/57/1059525357.db2.gz NDBPSUGNJUKRDC-UHFFFAOYSA-N 1 2 515.579 3.406 20 0 KGADLO COC(=O)Cc1csc(NC(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccc(Cl)cc2)n1 ZINC000514405579 1059531358 /nfs/dbraw/zinc/53/13/58/1059531358.db2.gz XVOMNQQTUJUIKT-UHFFFAOYSA-N 1 2 507.041 3.419 20 0 KGADLO COc1ccc(NC(=S)C(C(=O)c2ccc(O)c(C(N)=O)c2)[n+]2ccc(N(C)C)cc2)cc1Cl ZINC000726963113 1060025915 /nfs/dbraw/zinc/02/59/15/1060025915.db2.gz PYSRDMMKDRHNDR-UHFFFAOYSA-O 1 2 500.000 3.310 20 0 KGADLO CC(C)(C)OC(=O)N1CC[C@H](CN=c2c(Cl)c(N)ncn2-c2ccc(-c3[nH]cc[nH+]3)cc2)[C@@H](O)C1 ZINC001213088261 1060028187 /nfs/dbraw/zinc/02/81/87/1060028187.db2.gz XYADJOGBJFXUGG-AEFFLSMTSA-N 1 2 500.003 3.017 20 0 KGADLO CC(C)(C)OC(=O)N1CC[C@@H](CN=c2c(Cl)c(N)ncn2-c2ccc(-c3[nH]cc[nH+]3)cc2)[C@H](O)C1 ZINC001213088264 1060028225 /nfs/dbraw/zinc/02/82/25/1060028225.db2.gz XYADJOGBJFXUGG-FUHWJXTLSA-N 1 2 500.003 3.017 20 0 KGADLO CC(C)(C)OC(=O)N1CC[C@H](CN=c2c(Cl)c(N)ncn2-c2ccc(-c3[nH]cc[nH+]3)cc2)[C@H](O)C1 ZINC001213088265 1060028307 /nfs/dbraw/zinc/02/83/07/1060028307.db2.gz XYADJOGBJFXUGG-SJLPKXTDSA-N 1 2 500.003 3.017 20 0 KGADLO CC(C)(C)OC(=O)N1CC[C@@H](CN=c2c(Cl)c(N)ncn2-c2ccc(-c3[nH]cc[nH+]3)cc2)[C@@H](O)C1 ZINC001213088267 1060028268 /nfs/dbraw/zinc/02/82/68/1060028268.db2.gz XYADJOGBJFXUGG-WMZOPIPTSA-N 1 2 500.003 3.017 20 0 KGADLO