smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCNC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1 ZINC000003925311 562929980 /nfs/dbraw/zinc/92/99/80/562929980.db2.gz MLZAWUZXMPRAMY-UHFFFAOYSA-N 1 2 462.579 0.058 1 0 JCAFLO CCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@H](C)CC ZINC000005763028 562934817 /nfs/dbraw/zinc/93/48/17/562934817.db2.gz WAXMJAFIZOBPOG-GLJUWKHASA-N 1 2 475.550 0.370 1 0 JCAFLO CCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC ZINC000005763030 562934802 /nfs/dbraw/zinc/93/48/02/562934802.db2.gz WAXMJAFIZOBPOG-DEYYWGMASA-N 1 2 475.550 0.370 1 0 JCAFLO CCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@H](C)CC ZINC000005763031 562934793 /nfs/dbraw/zinc/93/47/93/562934793.db2.gz WAXMJAFIZOBPOG-QWQRMKEZSA-N 1 2 475.550 0.370 1 0 JCAFLO CCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC ZINC000005763032 562934795 /nfs/dbraw/zinc/93/47/95/562934795.db2.gz WAXMJAFIZOBPOG-SUNYJGFJSA-N 1 2 475.550 0.370 1 0 JCAFLO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C23CC4CC(CC(C4)C2)C3)[nH+]1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000013673874 562982919 /nfs/dbraw/zinc/98/29/19/562982919.db2.gz HLSSOACOJFPTPF-UQOYHGSASA-N 1 2 496.612 0.660 1 0 JCAFLO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH+]c(C23CC4CC(CC(C4)C2)C3)[nH]1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000013673874 562982918 /nfs/dbraw/zinc/98/29/18/562982918.db2.gz HLSSOACOJFPTPF-UQOYHGSASA-N 1 2 496.612 0.660 1 0 JCAFLO C[C@H]1O[C@@H](n2cc(I)c3c2nc[nH+]c3NCC(=O)NC2CC2)[C@H](O)[C@@H]1O ZINC000013676916 562983550 /nfs/dbraw/zinc/98/35/50/562983550.db2.gz NROUKMAFIOISMR-UFEGPYSHSA-N 1 2 473.271 0.366 1 0 JCAFLO CCCn1c2[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc2c(=O)[nH]c1=O ZINC000013818291 562996901 /nfs/dbraw/zinc/99/69/01/562996901.db2.gz QQAAOKWECSCQJN-UHFFFAOYSA-N 1 2 476.559 0.825 1 0 JCAFLO CCCn1c2[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc2c(=O)n(C)c1=O ZINC000013818294 562996932 /nfs/dbraw/zinc/99/69/32/562996932.db2.gz SFQOHOLXIBPFML-UHFFFAOYSA-N 1 2 490.586 0.835 1 0 JCAFLO CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+][C@H]1C(=O)NCCO ZINC000013833385 563000490 /nfs/dbraw/zinc/00/04/90/563000490.db2.gz VBUYWJMBLILCOH-ZFGGDYGUSA-N 1 2 484.622 0.949 1 0 JCAFLO CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CC[NH+](C)CC3)cc3c1OCCO3)[nH]c2=O ZINC000021289996 563016670 /nfs/dbraw/zinc/01/66/70/563016670.db2.gz AULPBRRYOQQZSY-UHFFFAOYSA-N 1 2 488.570 0.983 1 0 JCAFLO COc1ccc(Oc2ccc(C3(N4CC[NH+](CCO)CC4)C(=O)NC(=O)NC3=O)cc2)cc1 ZINC000022933628 563018626 /nfs/dbraw/zinc/01/86/26/563018626.db2.gz OCQPVQCJWDXDLQ-UHFFFAOYSA-N 1 2 454.483 0.659 1 0 JCAFLO CC(=O)NCCC(=O)NCC[NH+]1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 ZINC000022940175 563019619 /nfs/dbraw/zinc/01/96/19/563019619.db2.gz FTSYUMRTYVZTSI-UHFFFAOYSA-N 1 2 493.568 0.572 1 0 JCAFLO CN1C(=O)C[C@@H](C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)N2CCC[C@@H]2C(=O)OCc2ccccc2)NC1=O ZINC000026252993 563024544 /nfs/dbraw/zinc/02/45/44/563024544.db2.gz SNNXINXTVBZGKR-IPMKNSEASA-N 1 2 496.524 0.112 1 0 JCAFLO CN1C(=O)C[C@@H](C(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)N2CCC[C@@H]2C(=O)OCc2ccccc2)NC1=O ZINC000026252993 563024543 /nfs/dbraw/zinc/02/45/43/563024543.db2.gz SNNXINXTVBZGKR-IPMKNSEASA-N 1 2 496.524 0.112 1 0 JCAFLO CC[NH+](CC)CCNC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 ZINC000026469798 563027926 /nfs/dbraw/zinc/02/79/26/563027926.db2.gz NZUFHNXGURICPD-UHFFFAOYSA-N 1 2 462.579 0.058 1 0 JCAFLO CC(=O)NC[C@H]1CN(c2ccc(C3=NO[C@@H](C[NH+]4CCN(C(C)=O)CC4)C3)c(F)c2)C(=O)O1 ZINC000026832031 563036382 /nfs/dbraw/zinc/03/63/82/563036382.db2.gz MFQQXUBWDAEFEQ-MSOLQXFVSA-N 1 2 461.494 0.944 1 0 JCAFLO CC(=O)NC[C@H]1CN(c2ccc(C3=NO[C@H](C[NH+]4CCN(C(C)=O)CC4)C3)c(F)c2)C(=O)O1 ZINC000026832035 563036398 /nfs/dbraw/zinc/03/63/98/563036398.db2.gz MFQQXUBWDAEFEQ-ROUUACIJSA-N 1 2 461.494 0.944 1 0 JCAFLO Cn1cnc2c1c(=O)n(C[C@@H](O)C[NH+]1CCN(CCCOc3ccc(Cl)cc3)CC1)c(=O)n2C ZINC000027711874 563049803 /nfs/dbraw/zinc/04/98/03/563049803.db2.gz GQJLGVCVAOOFRL-SFHVURJKSA-N 1 2 490.992 0.535 1 0 JCAFLO Cn1cnc2c1c(=O)n(C[C@H](O)C[NH+]1CCN(CCCOc3ccc(Cl)cc3)CC1)c(=O)n2C ZINC000027711879 563049867 /nfs/dbraw/zinc/04/98/67/563049867.db2.gz GQJLGVCVAOOFRL-GOSISDBHSA-N 1 2 490.992 0.535 1 0 JCAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](CCO)CC2)cc1-c1nn2c(C)nc(C)c2c(=O)[nH]1 ZINC000028357894 563061499 /nfs/dbraw/zinc/06/14/99/563061499.db2.gz ZYCRZKBCOCXUNR-UHFFFAOYSA-N 1 2 476.559 0.399 1 0 JCAFLO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)[nH+]1)NC(=O)[C@@H]1CCCC(=O)N1 ZINC000028639838 563072064 /nfs/dbraw/zinc/07/20/64/563072064.db2.gz QMIJXNVCZSVRKE-BZSNNMDCSA-N 1 2 458.563 0.630 1 0 JCAFLO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH+]c(C2CCCCC2)[nH]1)NC(=O)[C@@H]1CCCC(=O)N1 ZINC000028639838 563072062 /nfs/dbraw/zinc/07/20/62/563072062.db2.gz QMIJXNVCZSVRKE-BZSNNMDCSA-N 1 2 458.563 0.630 1 0 JCAFLO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(Cc2ccccc2)c[nH+]1)NC(=O)[C@@H]1CCCC(=O)N1 ZINC000028642681 563072991 /nfs/dbraw/zinc/07/29/91/563072991.db2.gz ICNQGPKTIHCJTK-UFYCRDLUSA-N 1 2 466.542 0.104 1 0 JCAFLO CCOC(=O)Cn1c(=O)c2ccccc2n(Cc2[nH+]c3ccccc3n2CCn2cnnn2)c1=O ZINC000028824525 563081989 /nfs/dbraw/zinc/08/19/89/563081989.db2.gz GRQFLNOFLJXXKV-UHFFFAOYSA-N 1 2 474.481 0.811 1 0 JCAFLO COCCCN1C(=N)C(C(=O)NCC[NH+]2CCOCC2)=C[C@H]2C(=O)N3C=CC=C(C)C3=N[C@H]21 ZINC000028863649 563083535 /nfs/dbraw/zinc/08/35/35/563083535.db2.gz CGQYZZACNRDIHJ-NQIIRXRSSA-N 1 2 456.547 0.347 1 0 JCAFLO COCCCN1C(=N)C(C(=O)NCC[NH+]2CCOCC2)=C[C@H]2C(=O)N3C=CC=C(C)C3=N[C@@H]21 ZINC000028863651 563083556 /nfs/dbraw/zinc/08/35/56/563083556.db2.gz CGQYZZACNRDIHJ-WIYYLYMNSA-N 1 2 456.547 0.347 1 0 JCAFLO CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CC[NH+](C)CC3)cc3c1OCO3)[nH]c2=O ZINC000028895682 563085679 /nfs/dbraw/zinc/08/56/79/563085679.db2.gz FVWRLEQUAAKWFE-UHFFFAOYSA-N 1 2 474.543 0.941 1 0 JCAFLO Cc1[nH+]cn(CC(=O)NCCO)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000029125633 563094803 /nfs/dbraw/zinc/09/48/03/563094803.db2.gz UFGGYDVUTVPDEY-UHFFFAOYSA-N 1 2 473.555 0.760 1 0 JCAFLO Cn1cnc(S(=O)(=O)N[C@@H]2Cc3cc(Br)cnc3N(Cc3c[nH+]cn3C)C2=O)c1 ZINC000029128372 563096205 /nfs/dbraw/zinc/09/62/05/563096205.db2.gz FJDWFBCDBMPKIJ-CQSZACIVSA-N 1 2 480.348 0.748 1 0 JCAFLO Cn1cnc(S(=O)(=O)N[C@H]2Cc3cc(Br)cnc3N(Cc3c[nH+]cn3C)C2=O)c1 ZINC000029128373 563096226 /nfs/dbraw/zinc/09/62/26/563096226.db2.gz FJDWFBCDBMPKIJ-AWEZNQCLSA-N 1 2 480.348 0.748 1 0 JCAFLO COC(=O)[C@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)COC(=O)c2ccccc2CS[C@@H]1[NH3+] ZINC000029324451 563100333 /nfs/dbraw/zinc/10/03/33/563100333.db2.gz OTGPGOXAWCYSOZ-KKUMJFAQSA-N 1 2 453.517 0.926 1 0 JCAFLO COC(=O)[C@H]1NC(=O)[C@H](NC(=O)OC(C)(C)C)COC(=O)c2ccccc2CS[C@@H]1[NH3+] ZINC000029324456 563100328 /nfs/dbraw/zinc/10/03/28/563100328.db2.gz OTGPGOXAWCYSOZ-ILXRZTDVSA-N 1 2 453.517 0.926 1 0 JCAFLO COC(=O)[C@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)COC(=O)c2ccccc2CS[C@H]1[NH3+] ZINC000029324460 563100331 /nfs/dbraw/zinc/10/03/31/563100331.db2.gz OTGPGOXAWCYSOZ-SOUVJXGZSA-N 1 2 453.517 0.926 1 0 JCAFLO COC(=O)[C@H]1NC(=O)[C@H](NC(=O)OC(C)(C)C)COC(=O)c2ccccc2CS[C@H]1[NH3+] ZINC000029324464 563100325 /nfs/dbraw/zinc/10/03/25/563100325.db2.gz OTGPGOXAWCYSOZ-QLFBSQMISA-N 1 2 453.517 0.926 1 0 JCAFLO C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)[NH3+])C(=O)N2CCCCC2)C1 ZINC000029330088 563100567 /nfs/dbraw/zinc/10/05/67/563100567.db2.gz KUEYZBZJSDWETP-RDJZCZTQSA-N 1 2 452.625 0.521 1 0 JCAFLO C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)[NH3+])C(=O)N2CCCCC2)C1 ZINC000029330093 563100582 /nfs/dbraw/zinc/10/05/82/563100582.db2.gz KUEYZBZJSDWETP-WBVHZDCISA-N 1 2 452.625 0.521 1 0 JCAFLO CC1CCN(C(=O)[C@H](CCCNC(N)[NH3+])NS(=O)(=O)c2cccc3c2NC[C@H](C)C3)CC1 ZINC000029335121 563100785 /nfs/dbraw/zinc/10/07/85/563100785.db2.gz WQGMMPIKXADOQG-AEFFLSMTSA-N 1 2 466.652 0.767 1 0 JCAFLO CC1CCN(C(=O)[C@H](CCCNC(N)[NH3+])NS(=O)(=O)c2cccc3c2NC[C@@H](C)C3)CC1 ZINC000029335126 563100778 /nfs/dbraw/zinc/10/07/78/563100778.db2.gz WQGMMPIKXADOQG-WMZOPIPTSA-N 1 2 466.652 0.767 1 0 JCAFLO COC(=O)C[C@H](O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C ZINC000029337538 563100858 /nfs/dbraw/zinc/10/08/58/563100858.db2.gz WPCJLXAJUWMSDE-GPHNJDIKSA-N 1 2 495.621 0.689 1 0 JCAFLO COC(=O)C[C@H](O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C ZINC000029337538 563100857 /nfs/dbraw/zinc/10/08/57/563100857.db2.gz WPCJLXAJUWMSDE-GPHNJDIKSA-N 1 2 495.621 0.689 1 0 JCAFLO CCC[C@@H]1[NH2+][C@H](C)[C@H]2C(=O)N=C(c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)NN12 ZINC000034359144 563113417 /nfs/dbraw/zinc/11/34/17/563113417.db2.gz FBEAMLZURREXKR-HBGVWJBISA-N 1 2 492.646 0.991 1 0 JCAFLO CCC[C@@H]1[NH2+][C@@H](C)[C@H]2C(=O)N=C(c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)NN12 ZINC000034359146 563113434 /nfs/dbraw/zinc/11/34/34/563113434.db2.gz FBEAMLZURREXKR-DQLDELGASA-N 1 2 492.646 0.991 1 0 JCAFLO NC(=[NH2+])c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])n1 ZINC000034689210 563114612 /nfs/dbraw/zinc/11/46/12/563114612.db2.gz OVQWFZKRHDTPOD-ZBFHGGJFSA-N 1 2 462.576 0.824 1 0 JCAFLO CNC(=O)N1CCN(c2ccnc(-n3cc[nH+]c3)n2)[C@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000035270392 563119747 /nfs/dbraw/zinc/11/97/47/563119747.db2.gz PIQCDPVLMAIZFH-QGZVFWFLSA-N 1 2 478.513 0.928 1 0 JCAFLO CNC(=O)N1CCN(c2ccnc(-n3cc[nH+]c3)n2)[C@@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000035270397 563119685 /nfs/dbraw/zinc/11/96/85/563119685.db2.gz PIQCDPVLMAIZFH-KRWDZBQOSA-N 1 2 478.513 0.928 1 0 JCAFLO CS(=O)(=O)N1CCN(c2ccnc(-n3cc[nH+]c3)n2)[C@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000035273979 563119818 /nfs/dbraw/zinc/11/98/18/563119818.db2.gz KPPHWLDGUOOBEH-QGZVFWFLSA-N 1 2 499.553 0.548 1 0 JCAFLO NC(=[NH2+])c1cnc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])s1 ZINC000036107688 563122291 /nfs/dbraw/zinc/12/22/91/563122291.db2.gz QHOFXDLDJNRXAG-CABCVRRESA-N 1 2 462.576 0.824 1 0 JCAFLO NC(=[NH2+])c1nc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])cs1 ZINC000036107701 563122324 /nfs/dbraw/zinc/12/23/24/563122324.db2.gz HJDVGIBRSFYLBP-CVEARBPZSA-N 1 2 462.576 0.824 1 0 JCAFLO C[NH+]1CCN(C(=O)CN2CCn3c(=O)c(O)c(C(=O)NCc4ccc(F)cc4)nc3C2(C)C)CC1 ZINC000036518552 563130721 /nfs/dbraw/zinc/13/07/21/563130721.db2.gz SDTFNZLHIZHKSU-UHFFFAOYSA-N 1 2 486.548 0.343 1 0 JCAFLO CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1CC[NH+]1CCOCC1 ZINC000036519987 563130711 /nfs/dbraw/zinc/13/07/11/563130711.db2.gz RRWKTKIOQUKLPC-UHFFFAOYSA-N 1 2 459.522 0.901 1 0 JCAFLO CCCCN1C(=O)C2=C(NC(c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)=NC2)C1=O ZINC000040391334 563137762 /nfs/dbraw/zinc/13/77/62/563137762.db2.gz ONRSWEQHXTVXED-UHFFFAOYSA-N 1 2 489.598 0.794 1 0 JCAFLO COCCCN1C(=N)C(C(=O)NCC[NH+]2CCOCC2)=C[C@@H]2C(=O)N3C=CC=C(C)C3=N[C@H]21 ZINC000040587832 563146844 /nfs/dbraw/zinc/14/68/44/563146844.db2.gz CGQYZZACNRDIHJ-RXVVDRJESA-N 1 2 456.547 0.347 1 0 JCAFLO COCCCN1C(=N)C(C(=O)NCC[NH+]2CCOCC2)=C[C@@H]2C(=O)N3C=CC=C(C)C3=N[C@@H]21 ZINC000040587833 563146816 /nfs/dbraw/zinc/14/68/16/563146816.db2.gz CGQYZZACNRDIHJ-GHTZIAJQSA-N 1 2 456.547 0.347 1 0 JCAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C1=CC[C@@H]2C(=O)N(C)CC(=O)N2C1 ZINC000040860411 563149927 /nfs/dbraw/zinc/14/99/27/563149927.db2.gz TZTAZNORBOCQBR-LJQANCHMSA-N 1 2 462.572 0.478 1 0 JCAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](CC)CC2)cc1C1=CC[C@@H]2C(=O)N(C)CC(=O)N2C1 ZINC000040863577 563150570 /nfs/dbraw/zinc/15/05/70/563150570.db2.gz IVRBFZOGMGGPMZ-HXUWFJFHSA-N 1 2 476.599 0.868 1 0 JCAFLO C[NH+]1CCN(NC(=S)SCN2C(=O)CC[C@H](N3C(=O)c4ccccc4C3=O)C2=O)CC1 ZINC000040863644 563150584 /nfs/dbraw/zinc/15/05/84/563150584.db2.gz UZPLUMYTGBWKIV-HNNXBMFYSA-N 1 2 461.569 0.528 1 0 JCAFLO C[NH+]1CCN(NC(=S)SCN2C(=O)CC[C@@H](N3C(=O)c4ccccc4C3=O)C2=O)CC1 ZINC000040863646 563150556 /nfs/dbraw/zinc/15/05/56/563150556.db2.gz UZPLUMYTGBWKIV-OAHLLOKOSA-N 1 2 461.569 0.528 1 0 JCAFLO C[N@H+]1CCN(C(=O)c2cnccn2)[C@@](C)(C2=NC(C(=O)NCc3ccc(F)cc3)C(=O)C(=O)N2)C1 ZINC000043024734 563165431 /nfs/dbraw/zinc/16/54/31/563165431.db2.gz HJVVPRFMGAXBBU-HSZRJFAPSA-N 1 2 481.488 0.638 1 0 JCAFLO C[N@@H+]1CCN(C(=O)c2cnccn2)[C@@](C)(C2=NC(C(=O)NCc3ccc(F)cc3)C(=O)C(=O)N2)C1 ZINC000043024734 563165430 /nfs/dbraw/zinc/16/54/30/563165430.db2.gz HJVVPRFMGAXBBU-HSZRJFAPSA-N 1 2 481.488 0.638 1 0 JCAFLO C[N@H+]1CCN(C(=O)c2cnccn2)[C@](C)(C2=NC(C(=O)NCc3ccc(F)cc3)C(=O)C(=O)N2)C1 ZINC000043024737 563165408 /nfs/dbraw/zinc/16/54/08/563165408.db2.gz HJVVPRFMGAXBBU-QHCPKHFHSA-N 1 2 481.488 0.638 1 0 JCAFLO C[N@@H+]1CCN(C(=O)c2cnccn2)[C@](C)(C2=NC(C(=O)NCc3ccc(F)cc3)C(=O)C(=O)N2)C1 ZINC000043024737 563165407 /nfs/dbraw/zinc/16/54/07/563165407.db2.gz HJVVPRFMGAXBBU-QHCPKHFHSA-N 1 2 481.488 0.638 1 0 JCAFLO COc1c(OC[C@H](O)C[NH+]2CCOCC2)ccc2c1N=C(NC(=O)c1cccnc1)N1CCN=C21 ZINC000043195372 563168346 /nfs/dbraw/zinc/16/83/46/563168346.db2.gz YTWYXKYMMKOBOM-QGZVFWFLSA-N 1 2 480.525 0.655 1 0 JCAFLO COc1c(OC[C@@H](O)C[NH+]2CCOCC2)ccc2c1N=C(NC(=O)c1cccnc1)N1CCN=C21 ZINC000043195373 563168335 /nfs/dbraw/zinc/16/83/35/563168335.db2.gz YTWYXKYMMKOBOM-KRWDZBQOSA-N 1 2 480.525 0.655 1 0 JCAFLO O=C([C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1)N1CC[NH+](CCO)CC1 ZINC000045336999 563190407 /nfs/dbraw/zinc/19/04/07/563190407.db2.gz VCNZRFQBGNZKPN-NZCWTCFWSA-N 1 2 465.550 0.887 1 0 JCAFLO CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1 ZINC000049037663 563199244 /nfs/dbraw/zinc/19/92/44/563199244.db2.gz DKVYWIZHXFHHNQ-UHFFFAOYSA-N 1 2 490.615 0.644 1 0 JCAFLO CC(C)(C)OC(=O)NC[C@H](CONC(=O)OC(C)(C)C)OC(=O)CCNc1nc(N)nc(N)[nH+]1 ZINC000058506769 563206780 /nfs/dbraw/zinc/20/67/80/563206780.db2.gz OVGVAVPWCOTQCN-LLVKDONJSA-N 1 2 486.530 0.731 1 0 JCAFLO CS(=O)(=O)N1CCN(c2ccnc(-n3cc[nH+]c3)n2)[C@@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000058678166 563208669 /nfs/dbraw/zinc/20/86/69/563208669.db2.gz KPPHWLDGUOOBEH-KRWDZBQOSA-N 1 2 499.553 0.548 1 0 JCAFLO CC[N@H+]1[C@@H]2[C@]3(O)[C@@H](OC)[C@H]4[C@]2([C@@H]2C[C@H]5[C@H](O)[C@@H]2[C@]3(OC)C[C@@H]5OC)[C@@H]2CC[C@@]4(COC)[C@H]1O2 ZINC000095910366 560058764 /nfs/dbraw/zinc/05/87/64/560058764.db2.gz QFIFNORRVIEXFE-LPIWICBTSA-N 1 2 465.587 0.635 1 0 biogenic,in-vitro JCAFLO CC[N@@H+]1[C@@H]2[C@]3(O)[C@@H](OC)[C@H]4[C@]2([C@@H]2C[C@H]5[C@H](O)[C@@H]2[C@]3(OC)C[C@@H]5OC)[C@@H]2CC[C@@]4(COC)[C@H]1O2 ZINC000095910366 560058763 /nfs/dbraw/zinc/05/87/63/560058763.db2.gz QFIFNORRVIEXFE-LPIWICBTSA-N 1 2 465.587 0.635 1 0 biogenic,in-vitro JCAFLO CCOCC[C@@]1(Oc2ccc(Oc3ccc([C@@H]4NNC=[NH+]4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O ZINC000141231373 581096520 /nfs/dbraw/zinc/09/65/20/581096520.db2.gz YTQZUTBYXGOMDQ-LEDOBFOHSA-N 1 2 467.482 0.711 1 0 JCAFLO CCOCC[C@]1(Oc2ccc(Oc3ccc([C@@H]4NNC=[NH+]4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O ZINC000141231580 581096478 /nfs/dbraw/zinc/09/64/78/581096478.db2.gz YTQZUTBYXGOMDQ-GREBRCKQSA-N 1 2 467.482 0.711 1 0 JCAFLO CCOCC[C@]1(Oc2ccc(Oc3ccc([C@@H]4NNC=[NH+]4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O ZINC000141231964 581096526 /nfs/dbraw/zinc/09/65/26/581096526.db2.gz YTQZUTBYXGOMDQ-QMHWCDLVSA-N 1 2 467.482 0.711 1 0 JCAFLO Cn1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000004119290 562932540 /nfs/dbraw/zinc/93/25/40/562932540.db2.gz WGVHNYXFNWOAQI-UHFFFAOYSA-N 1 2 497.577 0.917 3 0 JCAFLO O=C(C=Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)NCCCn1cc[nH+]c1 ZINC000009403730 562955976 /nfs/dbraw/zinc/95/59/76/562955976.db2.gz ZGXQOUMVCAFWMP-QPJJXVBHSA-N 1 2 463.585 0.998 3 0 JCAFLO O=C(C1CCN(S(=O)(=O)c2c[nH]cn2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020233975 563015885 /nfs/dbraw/zinc/01/58/85/563015885.db2.gz YZKYMOLCJQMPEB-UHFFFAOYSA-N 1 2 461.544 0.884 3 0 JCAFLO O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020729471 563016423 /nfs/dbraw/zinc/01/64/23/563016423.db2.gz YGQNIXAHDVFZDM-UHFFFAOYSA-N 1 2 480.587 0.349 3 0 JCAFLO Cn1c2ccc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)cc2n(C)c(=O)c1=O ZINC000059883190 563209354 /nfs/dbraw/zinc/20/93/54/563209354.db2.gz UDEDRFCHZNTLMY-UHFFFAOYSA-N 1 2 475.546 0.477 3 0 JCAFLO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 ZINC000061878088 563209626 /nfs/dbraw/zinc/20/96/26/563209626.db2.gz CIDYAHGWOOWUMZ-QGZVFWFLSA-N 1 2 464.567 0.888 3 0 aggregator JCAFLO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 ZINC000061878089 563209605 /nfs/dbraw/zinc/20/96/05/563209605.db2.gz CIDYAHGWOOWUMZ-KRWDZBQOSA-N 1 2 464.567 0.888 3 0 aggregator JCAFLO COCC[N@@H+]1C[C@H](n2cnc3c2ncnc3N2CCN(c3ccccc3)CC2)O[C@H](CO)C1 ZINC000061896948 563209843 /nfs/dbraw/zinc/20/98/43/563209843.db2.gz PGEIWRXBBALADQ-VQTJNVASSA-N 1 2 453.547 0.991 3 0 JCAFLO COCC[N@H+]1C[C@H](n2cnc3c2ncnc3N2CCN(c3ccccc3)CC2)O[C@H](CO)C1 ZINC000061896948 563209842 /nfs/dbraw/zinc/20/98/42/563209842.db2.gz PGEIWRXBBALADQ-VQTJNVASSA-N 1 2 453.547 0.991 3 0 JCAFLO C[NH+]1CCN(c2ncnc3c2ncn3[C@H]2C[N@@H+](Cc3ccc(C(=O)[O-])cc3)C[C@@H](CO)O2)CC1 ZINC000061904376 563210204 /nfs/dbraw/zinc/21/02/04/563210204.db2.gz VGACOALCNKBPAG-RBUKOAKNSA-N 1 2 467.530 0.668 3 0 JCAFLO C[NH+]1CCN(c2ncnc3c2ncn3[C@H]2C[N@H+](Cc3ccc(C(=O)[O-])cc3)C[C@@H](CO)O2)CC1 ZINC000061904376 563210203 /nfs/dbraw/zinc/21/02/03/563210203.db2.gz VGACOALCNKBPAG-RBUKOAKNSA-N 1 2 467.530 0.668 3 0 JCAFLO