smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(c2ccc(-n3cc(C(=O)[O-])c(=O)c4cc(F)c(N5CC[NH+](C)CC5)cc43)nc2)CC1 ZINC000005742210 562934722 /nfs/dbraw/zinc/93/47/22/562934722.db2.gz BNASZLDHUPDXNM-UHFFFAOYSA-N 1 2 480.544 1.727 1 0 JDAFLO C[C@H](CO)NC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000013833386 563000432 /nfs/dbraw/zinc/00/04/32/563000432.db2.gz SSQONQKUEJFTBA-SQTZCGGWSA-N 1 2 498.649 1.337 1 0 JDAFLO COc1cc(F)c(F)c(F)c1C(=O)c1c[nH+]c(NC2CCN(S(C)(=O)=O)CC2)nc1N ZINC000014950281 563007153 /nfs/dbraw/zinc/00/71/53/563007153.db2.gz AAOLDQJTTACKSD-UHFFFAOYSA-N 1 2 459.450 1.552 1 0 JDAFLO Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)NCC[NH+]1CCOCC1)c1ccc(C(C)C)cc1 ZINC000020323102 563016042 /nfs/dbraw/zinc/01/60/42/563016042.db2.gz QQYYEVUOOKLAJM-UHFFFAOYSA-N 1 2 477.631 1.804 3 0 JDAFLO CCc1nn(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(=O)c2cc3occc3n21 ZINC000020416712 563016117 /nfs/dbraw/zinc/01/61/17/563016117.db2.gz LPGAALSKSJAAPV-UHFFFAOYSA-N 1 2 463.494 1.878 3 0 JDAFLO COC(=O)c1ccc([C@@H](c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)[NH+]2CCOCC2)cc1 ZINC000025778078 563020550 /nfs/dbraw/zinc/02/05/50/563020550.db2.gz BGKUSLFKKXJYIO-NRFANRHFSA-N 1 2 464.522 1.386 3 0 JDAFLO COc1nsnc1N1CC[NH+](C[C@@H](Cc2ccccc2)N(C)C(=O)N2CCOCC2)CC1 ZINC000026012586 563021773 /nfs/dbraw/zinc/02/17/73/563021773.db2.gz HTCSOQYXMWKJDF-LJQANCHMSA-N 1 2 460.604 1.664 1 0 JDAFLO CC(C)C[C@@H](CO)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C ZINC000026028501 563022162 /nfs/dbraw/zinc/02/21/62/563022162.db2.gz YWWNWOIUUDYXKA-MDNUFGMLSA-N 1 2 499.656 1.981 1 0 JDAFLO CC(C)C[C@@H](CO)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C ZINC000026028501 563022164 /nfs/dbraw/zinc/02/21/64/563022164.db2.gz YWWNWOIUUDYXKA-MDNUFGMLSA-N 1 2 499.656 1.981 1 0 JDAFLO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCn2nnn(C(C)(C)C)c2=O)CC1 ZINC000026390911 563027162 /nfs/dbraw/zinc/02/71/62/563027162.db2.gz MKRIHQYBBHATDR-UHFFFAOYSA-N 1 2 458.563 1.646 1 0 JDAFLO COC(=O)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(SCC[NH+](C)C)s3)[nH]c2=O)cc1 ZINC000026578237 563031124 /nfs/dbraw/zinc/03/11/24/563031124.db2.gz ZJFMOOMOCJVHOS-MZGHLJKDSA-N 1 2 457.577 1.223 1 0 JDAFLO CC(=O)Nc1ccc([C@H](O)C[NH+]2CCN(CCn3nc(Cl)ccc3=O)CC2)cc1Cl ZINC000026646538 563031863 /nfs/dbraw/zinc/03/18/63/563031863.db2.gz HWNZMQLFMHNSTJ-GOSISDBHSA-N 1 2 454.358 1.860 1 0 JDAFLO COCCc1ccc(OC[C@@H](O)C[NH+]2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 ZINC000026727485 563034076 /nfs/dbraw/zinc/03/40/76/563034076.db2.gz KGHMBTJPFPFRKU-QFIPXVFZSA-N 1 2 491.610 1.445 1 0 JDAFLO Nc1nc(NC2Cc3ccccc3C2)nc(C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H]2O)[nH+]1 ZINC000027442708 563044448 /nfs/dbraw/zinc/04/44/48/563044448.db2.gz YSVLGSLFMTZEMY-PABCKOPISA-N 1 2 463.538 1.282 1 0 JDAFLO Nc1nc(C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H]2O)[nH+]c(NC2Cc3ccccc3C2)n1 ZINC000027442708 563044449 /nfs/dbraw/zinc/04/44/49/563044449.db2.gz YSVLGSLFMTZEMY-PABCKOPISA-N 1 2 463.538 1.282 1 0 JDAFLO O=C(NCC[NH+]1CCOCC1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21 ZINC000028460865 563064535 /nfs/dbraw/zinc/06/45/35/563064535.db2.gz GSEUYCFBUGHNEF-OAQYLSRUSA-N 1 2 499.593 1.546 1 0 JDAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2c(nc3c(C)cccn32)c(=O)[nH]1 ZINC000028524068 563067077 /nfs/dbraw/zinc/06/70/77/563067077.db2.gz KLQSJPGBFVWQFD-UHFFFAOYSA-N 1 2 482.566 1.881 1 0 JDAFLO CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CC[NH+](C)CC3)cc3c1OCC3)[nH]c2=O ZINC000028895671 563085669 /nfs/dbraw/zinc/08/56/69/563085669.db2.gz JGLHNZQSQGEHCI-UHFFFAOYSA-N 1 2 472.571 1.147 1 0 JDAFLO Cn1c(=O)c(O)c(C(=O)NCc2ccc(F)cc2C(=O)N2CC[NH+](C)CC2)nc1C(C)(C)C ZINC000029046991 563092498 /nfs/dbraw/zinc/09/24/98/563092498.db2.gz CTRQACJVRNOHLW-UHFFFAOYSA-N 1 2 459.522 1.240 1 0 JDAFLO Cn1c2cc(-c3ccc(OCC(=O)N4CCN(c5cccc[nH+]5)CC4)cc3)[nH]c2c(=O)n(C)c1=O ZINC000029058892 563093768 /nfs/dbraw/zinc/09/37/68/563093768.db2.gz COZXTLBZZGTRNN-UHFFFAOYSA-N 1 2 474.521 1.355 1 0 JDAFLO Cc1[nH+]c[nH]c1CCNC(=O)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O ZINC000029414994 563103545 /nfs/dbraw/zinc/10/35/45/563103545.db2.gz PEBFBKDFJUOSBZ-UHFFFAOYSA-N 1 2 496.014 1.778 1 0 JDAFLO Cc1cc(S(=O)(=O)N2CC[NH+](C)CC2)c(C)cc1-c1cnc(N)c(C(=O)Nc2cccnc2)n1 ZINC000034252432 563112811 /nfs/dbraw/zinc/11/28/11/563112811.db2.gz QIQMSOAIXLCDMT-UHFFFAOYSA-N 1 2 481.582 1.926 1 0 JDAFLO Cn1c2cc(-c3ccc(S(=O)(=O)N4CC[NH+](Cc5ccccc5)CC4)cc3)[nH]c2c(=O)n(C)c1=O ZINC000034800778 563115337 /nfs/dbraw/zinc/11/53/37/563115337.db2.gz BZIYNOFERKYDGM-UHFFFAOYSA-N 1 2 493.589 1.739 1 0 JDAFLO CC(=O)N1CCN(c2cc(C)nc(-n3cc[nH+]c3)n2)C[C@H]1CC(=O)NCc1ccc2c(c1)OCO2 ZINC000035272749 563119794 /nfs/dbraw/zinc/11/97/94/563119794.db2.gz PRXHAUDSZIOYDL-LJQANCHMSA-N 1 2 477.525 1.443 1 0 JDAFLO CC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)NC[C@@H]([NH3+])C(=O)c1ccccc1 ZINC000038142988 563131546 /nfs/dbraw/zinc/13/15/46/563131546.db2.gz UJNYJCNZOKPMGG-MSOLQXFVSA-N 1 2 479.318 1.665 1 0 JDAFLO Cc1ccc(S(=O)(=O)n2ccc(C[NH+]3CCN(c4ccc(Cl)nn4)CC3)c(O)c2=O)cc1 ZINC000038911329 563135730 /nfs/dbraw/zinc/13/57/30/563135730.db2.gz WKOHXGUFCXFRQQ-UHFFFAOYSA-N 1 2 475.958 1.865 1 0 JDAFLO COc1ccccc1C(=O)N1CC[NH+](C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000040556641 563145210 /nfs/dbraw/zinc/14/52/10/563145210.db2.gz MYBBPGFGNNIVFD-HSZRJFAPSA-N 1 2 457.481 1.911 1 0 JDAFLO CCOCCCN(C(C)=O)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC[NH+]1CCOCC1 ZINC000043010321 563164036 /nfs/dbraw/zinc/16/40/36/563164036.db2.gz KBZNRIRXODBQRN-GOTSBHOMSA-N 1 2 484.682 1.656 1 0 JDAFLO CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4ccc(N)nc4)nc(N4CCOCC4)c3s2)CC1 ZINC000044460363 563172885 /nfs/dbraw/zinc/17/28/85/563172885.db2.gz JEHTXQHLTKVUGY-UHFFFAOYSA-N 1 2 489.627 1.249 1 0 in-vitro JDAFLO COc1cc(/C=C/CSc2[nH+]cnc3c2cnn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(OC)c1OC ZINC000049049987 563199944 /nfs/dbraw/zinc/19/99/44/563199944.db2.gz YDUVAZPGINDTDC-DNHYZCLESA-N 1 2 490.538 1.269 1 0 JDAFLO CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4ccncc4)nc(N4CCOCC4)c3s2)CC1 ZINC000049525677 563202990 /nfs/dbraw/zinc/20/29/90/563202990.db2.gz MTCQVCCBRHUPNZ-UHFFFAOYSA-N 1 2 474.612 1.667 1 0 JDAFLO CN(C)S(=O)(=O)c1ccc(Nc2nc(NCCc3c[nH]c[nH+]3)nc3cc[nH]c(=O)c32)cc1 ZINC000049744794 563203250 /nfs/dbraw/zinc/20/32/50/563203250.db2.gz GDGSLIDPPZOZFS-AWEZNQCLSA-N 1 2 454.516 1.595 1 0 JDAFLO CCCC[NH2+]CC(=O)O[C@H]1[C@]23O[C@H]2C[C@H]2C4=C(CC[C@@H]2[C@@]32O[C@H]2[C@@H]2O[C@@]21C(C)C)C(=O)OC4 ZINC000049763185 563203433 /nfs/dbraw/zinc/20/34/33/563203433.db2.gz AZBQEDNRBPEONY-LOGPOTQBSA-N 1 2 459.539 1.654 1 0 JDAFLO CCOCC[C@]1(Oc2ccc(Oc3ccc(-n4cc[nH+]c4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O ZINC000101012239 581096569 /nfs/dbraw/zinc/09/65/69/581096569.db2.gz FRIYTZJGYCAFHL-HYBUGGRVSA-N 1 2 464.478 1.762 1 0 JDAFLO Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)c2c1C ZINC000003958717 562930928 /nfs/dbraw/zinc/93/09/28/562930928.db2.gz ACAOLJQYWNACPX-UHFFFAOYSA-N 1 2 468.583 1.715 3 0 JDAFLO COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1c[nH+]c[nH]1)=NO2 ZINC000013308557 562962049 /nfs/dbraw/zinc/96/20/49/562962049.db2.gz MDUQIEXQKMPARD-UKRRQHHQSA-N 1 2 476.125 1.490 1 0 in-vivo JDAFLO COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1c[nH]c[nH+]1)=NO2 ZINC000013308557 562962050 /nfs/dbraw/zinc/96/20/50/562962050.db2.gz MDUQIEXQKMPARD-UKRRQHHQSA-N 1 2 476.125 1.490 1 0 in-vivo JDAFLO O=C(CNc1[nH+]cnc2c1c(-c1ccccc1)nn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)Nc1ccccc1 ZINC000013676935 562983571 /nfs/dbraw/zinc/98/35/71/562983571.db2.gz AEBZVUCTKWBZNO-FZGCSJHNSA-N 1 2 476.493 1.155 1 0 JDAFLO O=C(C[NH+]1CCN(C(=O)CCCOc2ccc3[nH]c4nc(=O)[nH]c-4cc3c2)CC1)N1CCCC1 ZINC000013725926 562984783 /nfs/dbraw/zinc/98/47/83/562984783.db2.gz NLCCZDNKMSQSOH-UHFFFAOYSA-N 1 2 466.542 1.330 1 0 JDAFLO O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCC[NH2+]N3CCOCC3)c(F)cc1-2 ZINC000019172436 563014759 /nfs/dbraw/zinc/01/47/59/563014759.db2.gz YOAYRBMFVGMLAA-UHFFFAOYSA-N 1 2 472.542 1.744 1 0 JDAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)Nc4ccc(C(N)=O)cc4)CC3)ccc2s1 ZINC000022932355 563018545 /nfs/dbraw/zinc/01/85/45/563018545.db2.gz JBRCPBICTSTDLI-LJQANCHMSA-N 1 2 483.594 1.700 1 0 JDAFLO COCC[NH+]1CCN(C2(c3ccc(Oc4ccc(OC)cc4)cc3)C(=O)N(C)C(=O)N(C)C2=O)CC1 ZINC000022933634 563018652 /nfs/dbraw/zinc/01/86/52/563018652.db2.gz ZUPKLHSUDRAJGD-UHFFFAOYSA-N 1 2 496.564 1.997 1 0 JDAFLO CCOC(=O)CN1CC[NH+](C[C@@H]2CN(c3ccc(C(=N)NC(=O)c4cccnc4)cc3)C(=O)O2)CC1 ZINC000022944660 563019970 /nfs/dbraw/zinc/01/99/70/563019970.db2.gz NYDNJQZAPVYJCC-OAQYLSRUSA-N 1 2 494.552 1.343 1 0 JDAFLO CCOC(=O)CN1CC[NH+](C[C@@H]2CN(c3ccc(C(=N)NC(=O)c4ccco4)cc3)C(=O)O2)CC1 ZINC000026492384 563028493 /nfs/dbraw/zinc/02/84/93/563028493.db2.gz INGJKQWHZMJYHU-LJQANCHMSA-N 1 2 483.525 1.541 1 0 JDAFLO CCOC(=O)CN1CC[NH+](C[C@H]2CN(c3ccc(C(=N)NC(=O)c4ccco4)cc3)C(=O)O2)CC1 ZINC000026492389 563028587 /nfs/dbraw/zinc/02/85/87/563028587.db2.gz INGJKQWHZMJYHU-IBGZPJMESA-N 1 2 483.525 1.541 1 0 JDAFLO CC(=O)Nc1ccc([C@@H](O)C[NH+]2CCN(CCn3nc(Cl)ccc3=O)CC2)cc1Cl ZINC000026646533 563031808 /nfs/dbraw/zinc/03/18/08/563031808.db2.gz HWNZMQLFMHNSTJ-SFHVURJKSA-N 1 2 454.358 1.860 1 0 JDAFLO Nc1nc(NC2Cc3ccccc3C2)nc(C[C@H]2O[C@H](CSc3ccccc3)[C@@H](O)[C@H]2O)[nH+]1 ZINC000027440720 563044375 /nfs/dbraw/zinc/04/43/75/563044375.db2.gz MOKIUIDJEICHMZ-KRXUUXHPSA-N 1 2 465.579 1.857 1 0 JDAFLO Nc1nc(C[C@H]2O[C@H](CSc3ccccc3)[C@@H](O)[C@H]2O)[nH+]c(NC2Cc3ccccc3C2)n1 ZINC000027440720 563044376 /nfs/dbraw/zinc/04/43/76/563044376.db2.gz MOKIUIDJEICHMZ-KRXUUXHPSA-N 1 2 465.579 1.857 1 0 JDAFLO Nc1nc(NC2Cc3ccccc3C2)nc(C[C@H]2O[C@H](CSCc3ccccc3)[C@@H](O)[C@H]2O)[nH+]1 ZINC000027441396 563044455 /nfs/dbraw/zinc/04/44/55/563044455.db2.gz YGVFKKCYBXVLGK-YXPKMTABSA-N 1 2 479.606 1.998 1 0 JDAFLO Nc1nc(C[C@H]2O[C@H](CSCc3ccccc3)[C@@H](O)[C@H]2O)[nH+]c(NC2Cc3ccccc3C2)n1 ZINC000027441396 563044456 /nfs/dbraw/zinc/04/44/56/563044456.db2.gz YGVFKKCYBXVLGK-YXPKMTABSA-N 1 2 479.606 1.998 1 0 JDAFLO COC(=O)[C@@H](CCSC[C@@H]1C[C@@H](O)[C@H](n2ccc3c2nc[nH+]c3N)O1)NC(=O)C(F)(F)F ZINC000027521609 563045025 /nfs/dbraw/zinc/04/50/25/563045025.db2.gz KOJYKXGTDXNCMQ-AYIJCJCZSA-N 1 2 477.465 1.005 1 0 JDAFLO COC(=O)[C@@H](CO)NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(OC)c(O)c(OC)c2)[NH2+]1 ZINC000028250018 563058947 /nfs/dbraw/zinc/05/89/47/563058947.db2.gz XPTGAEYKQPRINP-SQGPQFPESA-N 1 2 469.494 1.145 1 0 JDAFLO CC[C@@H]1C[C@H](O)C[C@H](COC(=O)N2CC[NH+](CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000028950670 563087102 /nfs/dbraw/zinc/08/71/02/563087102.db2.gz VIYNQEBUNVSDPK-QRVBRYPASA-N 1 2 490.022 1.379 1 0 JDAFLO CC[C@@H]1C[C@@H](O)C[C@H](COC(=O)N2CC[NH+](CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000028950672 563087124 /nfs/dbraw/zinc/08/71/24/563087124.db2.gz VIYNQEBUNVSDPK-GUDVDZBRSA-N 1 2 490.022 1.379 1 0 JDAFLO Cn1cnc(S(=O)(=O)N[C@H]2Cc3cc(Br)ccc3N(Cc3c[nH+]cn3C)C2=O)c1 ZINC000028965339 563089281 /nfs/dbraw/zinc/08/92/81/563089281.db2.gz OIPPZWZHRKWBOS-HNNXBMFYSA-N 1 2 479.360 1.353 1 0 JDAFLO Cn1cnc(S(=O)(=O)N[C@@H]2Cc3cc(Br)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000029128554 563096290 /nfs/dbraw/zinc/09/62/90/563096290.db2.gz OUXJCDKCRIDGRL-OAHLLOKOSA-N 1 2 465.377 1.826 1 0 JDAFLO O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCCn1cc[nH+]c1 ZINC000029468482 563104313 /nfs/dbraw/zinc/10/43/13/563104313.db2.gz VAAIOIFSTKQGBX-UHFFFAOYSA-N 1 2 496.014 1.791 1 0 JDAFLO COC(=O)CCn1c2cscc2c(=O)n(CC[NH+]2CCN(c3ccccc3OC)CC2)c1=O ZINC000029474509 563104823 /nfs/dbraw/zinc/10/48/23/563104823.db2.gz FDBVMVALMYBNAU-UHFFFAOYSA-N 1 2 472.567 1.619 1 0 JDAFLO CC(=O)N1CCN(c2ccnc(-n3cc[nH+]c3)n2)[C@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000035273966 563119787 /nfs/dbraw/zinc/11/97/87/563119787.db2.gz HJZJKRIOLQAAGX-GOSISDBHSA-N 1 2 463.498 1.135 1 0 JDAFLO c1nc2c(sc3nc(N4CCOCC4)c4c(c32)CCOC4)c(NCC[NH+]2CCOCC2)n1 ZINC000035850118 563120760 /nfs/dbraw/zinc/12/07/60/563120760.db2.gz IAASVKRMFFCTBS-UHFFFAOYSA-N 1 2 456.572 1.893 1 0 JDAFLO CCCc1nc(CC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nn12 ZINC000036242863 563124876 /nfs/dbraw/zinc/12/48/76/563124876.db2.gz ZLOXKBYVNBOBAO-UHFFFAOYSA-N 1 2 488.614 1.934 1 0 JDAFLO CCOCCCN(C(C)=O)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC[NH+]1CCOCC1 ZINC000043010324 563164031 /nfs/dbraw/zinc/16/40/31/563164031.db2.gz KBZNRIRXODBQRN-XZOQPEGZSA-N 1 2 484.682 1.656 1 0 JDAFLO CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4ccc(N)cc4)nc(N4CCOCC4)c3s2)CC1 ZINC000049045594 563199275 /nfs/dbraw/zinc/19/92/75/563199275.db2.gz XIQSDGCEEMBYPW-UHFFFAOYSA-N 1 2 488.639 1.854 1 0 JDAFLO CCOCC[C@@]1(Oc2ccc(Oc3ccc(-n4cc[nH+]c4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O ZINC000101012230 581096573 /nfs/dbraw/zinc/09/65/73/581096573.db2.gz FRIYTZJGYCAFHL-RDPSFJRHSA-N 1 2 464.478 1.762 1 0 JDAFLO CC[N@H+](CCCNC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1)c1cccc(C)c1 ZINC000004057073 194372963 /nfs/dbraw/zinc/37/29/63/194372963.db2.gz GOIMQEDDXMLXJB-UHFFFAOYSA-N 1 2 491.614 1.114 3 0 JDAFLO CC[N@@H+](CCCNC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1)c1cccc(C)c1 ZINC000004057073 194372964 /nfs/dbraw/zinc/37/29/64/194372964.db2.gz GOIMQEDDXMLXJB-UHFFFAOYSA-N 1 2 491.614 1.114 3 0 JDAFLO CN(CCN(C)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1)c1[nH+]c2ccccc2n1C ZINC000000598065 562918342 /nfs/dbraw/zinc/91/83/42/562918342.db2.gz PELVIWZRAPOYAC-UHFFFAOYSA-N 1 2 451.574 1.702 1 0 JDAFLO COc1c(F)c(F)c(F)cc1C(=O)c1c[nH+]c(NC2CCN(S(C)(=O)=O)CC2)nc1N ZINC000003963103 562931130 /nfs/dbraw/zinc/93/11/30/562931130.db2.gz SNANURCXNCBFIA-UHFFFAOYSA-N 1 2 459.450 1.552 1 0 JDAFLO CCc1c2nc(-c3cc(C(C)=O)cnc3OCCOC)[nH]c(=O)c2nn1CC[NH+]1CCOCC1 ZINC000014955611 563007426 /nfs/dbraw/zinc/00/74/26/563007426.db2.gz ZEDUDRXUCRVYAH-UHFFFAOYSA-N 1 2 470.530 1.716 1 0 JDAFLO CN(C(=O)[C@H](Cc1ccc([C@H]([NH3+])NN)cc1)NS(=O)(=O)Cc1ccccc1)C1CCCC1 ZINC000019172699 563014746 /nfs/dbraw/zinc/01/47/46/563014746.db2.gz CWIQDOZXBVFZKT-FCHUYYIVSA-N 1 2 459.616 1.539 1 0 JDAFLO CN(C(=O)[C@H](Cc1ccc([C@@H]([NH3+])NN)cc1)NS(=O)(=O)Cc1ccccc1)C1CCCC1 ZINC000019172696 563014755 /nfs/dbraw/zinc/01/47/55/563014755.db2.gz CWIQDOZXBVFZKT-VXKWHMMOSA-N 1 2 459.616 1.539 1 0 JDAFLO CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1CCCC[NH2+]CCCCCCNC1=O)[P@@](=O)([O-])O ZINC000026577728 563030864 /nfs/dbraw/zinc/03/08/64/563030864.db2.gz VQRAQARVKZXXCJ-CEXWTWQISA-N 1 2 462.572 1.839 1 0 JDAFLO CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1CCCC[NH2+]CCCCCCNC1=O)[P@](=O)([O-])O ZINC000026577728 563030866 /nfs/dbraw/zinc/03/08/66/563030866.db2.gz VQRAQARVKZXXCJ-CEXWTWQISA-N 1 2 462.572 1.839 1 0 JDAFLO Cc1ccc(COC[C@H]2O[C@@H](Cc3nc(NC4Cc5ccccc5C4)nc(N)[nH+]3)[C@H](O)[C@@H]2O)cc1 ZINC000027440296 563044384 /nfs/dbraw/zinc/04/43/84/563044384.db2.gz USEFHPBRHAXAPQ-SGKWCMOWSA-N 1 2 477.565 1.590 1 0 JDAFLO Cc1ccc(COC[C@H]2O[C@@H](Cc3nc(N)nc(NC4Cc5ccccc5C4)[nH+]3)[C@H](O)[C@@H]2O)cc1 ZINC000027440296 563044386 /nfs/dbraw/zinc/04/43/86/563044386.db2.gz USEFHPBRHAXAPQ-SGKWCMOWSA-N 1 2 477.565 1.590 1 0 JDAFLO Nc1nc(NC2Cc3ccccc3C2)nc(C[C@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H]2O)[nH+]1 ZINC000027442714 563044473 /nfs/dbraw/zinc/04/44/73/563044473.db2.gz YSVLGSLFMTZEMY-YXPKMTABSA-N 1 2 463.538 1.282 1 0 JDAFLO Nc1nc(C[C@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H]2O)[nH+]c(NC2Cc3ccccc3C2)n1 ZINC000027442714 563044475 /nfs/dbraw/zinc/04/44/75/563044475.db2.gz YSVLGSLFMTZEMY-YXPKMTABSA-N 1 2 463.538 1.282 1 0 JDAFLO O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1c[nH+]c[nH]1 ZINC000029464550 563104083 /nfs/dbraw/zinc/10/40/83/563104083.db2.gz XLJLQCXVEZVMCX-UHFFFAOYSA-N 1 2 481.987 1.470 1 0 JDAFLO COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(N3CC[NH+](C)CC3)CC2)c(C)c1 ZINC000036411711 563129960 /nfs/dbraw/zinc/12/99/60/563129960.db2.gz SPJUATQTHVQRDT-UHFFFAOYSA-N 1 2 496.674 1.188 1 0 JDAFLO CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)NC[C@H]([NH3+])C(=O)c1ccccc1 ZINC000038142987 563131554 /nfs/dbraw/zinc/13/15/54/563131554.db2.gz UJNYJCNZOKPMGG-ZWKOTPCHSA-N 1 2 479.318 1.665 1 0 JDAFLO CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C ZINC000040464963 563144041 /nfs/dbraw/zinc/14/40/41/563144041.db2.gz ATSWANWTWIQIGM-RJGXRXQPSA-N 1 2 499.656 1.981 1 0 JDAFLO CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C ZINC000040464963 563144042 /nfs/dbraw/zinc/14/40/42/563144042.db2.gz ATSWANWTWIQIGM-RJGXRXQPSA-N 1 2 499.656 1.981 1 0 JDAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2c(nc3ccccn32)c(=O)[nH]1 ZINC000043013961 563164337 /nfs/dbraw/zinc/16/43/37/563164337.db2.gz VJKBZGRHXKZYNI-UHFFFAOYSA-N 1 2 468.539 1.573 1 0 JDAFLO CC1(c2cc(Nc3nc(N4C[C@@H](O)C[C@H]4C(=O)Nc4cnccn4)[nH+]n4cccc34)n[nH]2)CC1 ZINC000043178792 563168230 /nfs/dbraw/zinc/16/82/30/563168230.db2.gz ANZQPPMQRCSEJD-ZFWWWQNUSA-N 1 2 460.502 1.616 1 0 JDAFLO CN(C)S(=O)(=O)c1ccc(Nc2nc(NCCc3c[nH]c[nH+]3)nc3cc[nH]c(=O)c32)cc1 ZINC000049744793 563203262 /nfs/dbraw/zinc/20/32/62/563203262.db2.gz GDGSLIDPPZOZFS-CQSZACIVSA-N 1 2 454.516 1.595 1 0 JDAFLO CCOCC[C@]1(Oc2ccc(Oc3ccc(-n4cc[nH+]c4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O ZINC000101012234 581096567 /nfs/dbraw/zinc/09/65/67/581096567.db2.gz FRIYTZJGYCAFHL-GBXCKJPGSA-N 1 2 464.478 1.762 1 0 JDAFLO O=C(NCCCn1cc[nH+]c1)c1nnsc1NC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000033436082 526291900 /nfs/dbraw/zinc/29/19/00/526291900.db2.gz BIBSRDNKDDHIBO-LSDHHAIUSA-N 1 2 468.543 1.368 2 0 JDAFLO CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@H]1CCCC[NH2+]CCCCCCNC1=O)[P@@](=O)([O-])O ZINC000003800923 562928442 /nfs/dbraw/zinc/92/84/42/562928442.db2.gz VQRAQARVKZXXCJ-GBESFXJTSA-N 1 2 462.572 1.839 1 0 JDAFLO CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@H]1CCCC[NH2+]CCCCCCNC1=O)[P@](=O)([O-])O ZINC000003800923 562928444 /nfs/dbraw/zinc/92/84/44/562928444.db2.gz VQRAQARVKZXXCJ-GBESFXJTSA-N 1 2 462.572 1.839 1 0 JDAFLO COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCC[N@H+](C)C1 ZINC000003964490 562931134 /nfs/dbraw/zinc/93/11/34/562931134.db2.gz KQHKTHFVDIBYJZ-UHFFFAOYSA-N 1 2 487.604 1.625 1 0 JDAFLO COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCC[N@@H+](C)C1 ZINC000003964490 562931136 /nfs/dbraw/zinc/93/11/36/562931136.db2.gz KQHKTHFVDIBYJZ-UHFFFAOYSA-N 1 2 487.604 1.625 1 0 JDAFLO COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(O)c(C(N)=[NH2+])c4)C3=O)cc2c1 ZINC000013800319 562993854 /nfs/dbraw/zinc/99/38/54/562993854.db2.gz HWDPXYCOPKIFNO-FQEVSTJZSA-N 1 2 468.535 1.917 1 0 JDAFLO CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCC[NH+]4CCOCC4)c(C)c23)c1 ZINC000014974245 563010162 /nfs/dbraw/zinc/01/01/62/563010162.db2.gz DFLFAOPHPHTPNK-UHFFFAOYSA-N 1 2 467.530 1.443 1 0 JDAFLO CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CC[NH+](C)CC1)cn2C ZINC000020240306 563015881 /nfs/dbraw/zinc/01/58/81/563015881.db2.gz WMUBIAVNUMMJIK-UHFFFAOYSA-N 1 2 460.600 1.879 3 0 JDAFLO CCOC(=O)CCN1CC[NH+](C[C@@H]2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1 ZINC000026488279 563028430 /nfs/dbraw/zinc/02/84/30/563028430.db2.gz AHOXLNQGJUNVGF-GOSISDBHSA-N 1 2 461.519 1.264 1 0 JDAFLO CCOC(=O)CN1CC[NH+](C[C@@H]2CN(c3ccc(C(N)=NC(=O)OCC)cc3)C(=O)O2)CC1 ZINC000026493024 563028591 /nfs/dbraw/zinc/02/85/91/563028591.db2.gz NCLXSFIZMYMPRV-GOSISDBHSA-N 1 2 461.519 1.264 1 0 JDAFLO CC(C)c1cccc2c1C(=O)N(COc1cccc(S(=O)(=O)N3CC[NH+](C)CC3)c1)S2(=O)=O ZINC000026944050 563037757 /nfs/dbraw/zinc/03/77/57/563037757.db2.gz UBXJBCACOWBVRK-UHFFFAOYSA-N 1 2 493.607 1.927 1 0 JDAFLO Nc1nc(NC2Cc3ccccc3C2)nc(C[C@@H]2O[C@H](CSCc3ccccc3)[C@@H](O)[C@H]2O)[nH+]1 ZINC000027441389 563044378 /nfs/dbraw/zinc/04/43/78/563044378.db2.gz YGVFKKCYBXVLGK-PABCKOPISA-N 1 2 479.606 1.998 1 0 JDAFLO Nc1nc(C[C@@H]2O[C@H](CSCc3ccccc3)[C@@H](O)[C@H]2O)[nH+]c(NC2Cc3ccccc3C2)n1 ZINC000027441389 563044379 /nfs/dbraw/zinc/04/43/79/563044379.db2.gz YGVFKKCYBXVLGK-PABCKOPISA-N 1 2 479.606 1.998 1 0 JDAFLO COC(=O)[C@H](CCSC[C@@H]1C[C@@H](O)[C@H](n2ccc3c2nc[nH+]c3N)O1)NC(=O)C(F)(F)F ZINC000027521612 563045022 /nfs/dbraw/zinc/04/50/22/563045022.db2.gz KOJYKXGTDXNCMQ-APAOZMKASA-N 1 2 477.465 1.005 1 0 JDAFLO Cc1cccc(C)c1OCC[NH+]1CCN(CCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000027719890 563050275 /nfs/dbraw/zinc/05/02/75/563050275.db2.gz SCSMITYUFBTEGA-UHFFFAOYSA-N 1 2 454.575 1.137 1 0 JDAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2c(nc3ccc(C)cn32)c(=O)[nH]1 ZINC000028524884 563067276 /nfs/dbraw/zinc/06/72/76/563067276.db2.gz FPBIJZDJUGYNBJ-UHFFFAOYSA-N 1 2 482.566 1.881 1 0 JDAFLO Cc1[nH+]cn(CC(=O)NC2CC2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000029125777 563094926 /nfs/dbraw/zinc/09/49/26/563094926.db2.gz GQYHCVIHTWJKDJ-UHFFFAOYSA-N 1 2 469.567 1.930 1 0 JDAFLO Cn1cnc(S(=O)(=O)N[C@H]2Cc3cc(Br)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000029128553 563096304 /nfs/dbraw/zinc/09/63/04/563096304.db2.gz OUXJCDKCRIDGRL-HNNXBMFYSA-N 1 2 465.377 1.826 1 0 JDAFLO COC(=O)N1CCN(c2ccnc(-n3cc[nH+]c3)n2)[C@@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000029332358 563100541 /nfs/dbraw/zinc/10/05/41/563100541.db2.gz NVYMEDQKBQMAKF-KRWDZBQOSA-N 1 2 479.497 1.355 1 0 in-vitro JDAFLO CCOC(=O)[C@@H]1CCC(=O)N1CC(=O)NCC[NH+]1CCN(c2ccccc2OC(C)C)CC1 ZINC000034013802 563111727 /nfs/dbraw/zinc/11/17/27/563111727.db2.gz VRPBNMBLMZTHCA-FQEVSTJZSA-N 1 2 460.575 1.266 1 0 JDAFLO C[C@@H](C(=O)NC1C2CC3(O)CC1CC(O)(C2)C3)[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000035087365 563119112 /nfs/dbraw/zinc/11/91/12/563119112.db2.gz GRTKULGZKVKGDY-DMPVOBAMSA-N 1 2 468.520 1.782 1 0 JDAFLO NS(=O)(=O)c1ccc(CNC(=O)C[C@@H]2CCCCN2c2ccnc(-n3cc[nH+]c3)n2)cc1 ZINC000035271626 563119729 /nfs/dbraw/zinc/11/97/29/563119729.db2.gz CUDRHVGHBDLDQI-KRWDZBQOSA-N 1 2 455.544 1.375 1 0 JDAFLO COC(=O)N1CCN(c2cc(C)nc(-n3cc[nH+]c3)n2)C[C@@H]1CC(=O)NCc1ccc2c(c1)OCO2 ZINC000035272772 563119810 /nfs/dbraw/zinc/11/98/10/563119810.db2.gz BHPZTAGGZNBTOV-SFHVURJKSA-N 1 2 493.524 1.663 1 0 JDAFLO CCOc1ncc(S(=O)(=O)N2CC[NH+](CC)CC2)cc1-c1nc2c(nn3c2CCCC3)c(=O)[nH]1 ZINC000038455079 563134577 /nfs/dbraw/zinc/13/45/77/563134577.db2.gz HOSMUHIWLUWYCF-UHFFFAOYSA-N 1 2 487.586 1.655 1 0 JDAFLO COc1ccccc1C(=O)N1CC[NH+](C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000040556642 563145224 /nfs/dbraw/zinc/14/52/24/563145224.db2.gz MYBBPGFGNNIVFD-QHCPKHFHSA-N 1 2 457.481 1.911 1 0 JDAFLO CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4cccc[nH+]4)CC3)ccc21 ZINC000003959318 194367820 /nfs/dbraw/zinc/36/78/20/194367820.db2.gz HKCKMOOQDKONCM-UHFFFAOYSA-N 1 2 471.583 1.398 3 0 JDAFLO COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1NC(=O)[C@@H]([NH3+])CO ZINC000001550371 562921163 /nfs/dbraw/zinc/92/11/63/562921163.db2.gz DACMKIQFOFOJTI-ZETCQYMHSA-N 1 2 455.361 1.450 1 0 JDAFLO O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000006577846 562937838 /nfs/dbraw/zinc/93/78/38/562937838.db2.gz FDPLUDGOZHRSSO-UHFFFAOYSA-N 1 2 471.539 1.123 3 0 JDAFLO O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000008606969 562946917 /nfs/dbraw/zinc/94/69/17/562946917.db2.gz UFPSCPPSMMIRQP-UHFFFAOYSA-N 1 2 483.550 1.319 3 0 JDAFLO CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2c(ncn2CCC)c(=O)[nH]1 ZINC000013439779 562962844 /nfs/dbraw/zinc/96/28/44/562962844.db2.gz KVGKCEJSYDJMBS-UHFFFAOYSA-N 1 2 474.587 1.922 1 0 JDAFLO CCOC(=O)N1CCC(Nc2c(=O)c(=O)c2NCC[NH+]2CCN(c3cccc(Cl)c3)CC2)CC1 ZINC000013776895 562991074 /nfs/dbraw/zinc/99/10/74/562991074.db2.gz UVWLWMYLTMQHCW-AQPNWFMJSA-N 1 2 490.004 1.871 1 0 JDAFLO CN(C(=O)[C@H](Cc1ccc([C@@H]([NH3+])NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CC1 ZINC000019172651 563014708 /nfs/dbraw/zinc/01/47/08/563014708.db2.gz ZZKGLFBXUGAYQY-GOTSBHOMSA-N 1 2 467.595 1.771 1 0 JDAFLO CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1CCCC[N@H+](C)CCCCCNC1=O)P(=O)([O-])O ZINC000026575926 563030503 /nfs/dbraw/zinc/03/05/03/563030503.db2.gz MRSFIXXIBYAAQD-CEXWTWQISA-N 1 2 462.572 1.792 1 0 JDAFLO CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1CCCC[N@@H+](C)CCCCCNC1=O)P(=O)([O-])O ZINC000026575926 563030504 /nfs/dbraw/zinc/03/05/04/563030504.db2.gz MRSFIXXIBYAAQD-CEXWTWQISA-N 1 2 462.572 1.792 1 0 JDAFLO CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1CCCC[NH+](C)CCCCCNC1=O)[P@@](=O)([O-])O ZINC000026575926 563030505 /nfs/dbraw/zinc/03/05/05/563030505.db2.gz MRSFIXXIBYAAQD-CEXWTWQISA-N 1 2 462.572 1.792 1 0 JDAFLO CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1CCCC[NH+](C)CCCCCNC1=O)[P@](=O)([O-])O ZINC000026575926 563030506 /nfs/dbraw/zinc/03/05/06/563030506.db2.gz MRSFIXXIBYAAQD-CEXWTWQISA-N 1 2 462.572 1.792 1 0 JDAFLO CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCc1c[nH+]c[nH]1 ZINC000026656089 563032418 /nfs/dbraw/zinc/03/24/18/563032418.db2.gz CWQIVKZLBLXURD-QKNQBKEWSA-N 1 2 458.625 1.239 1 0 JDAFLO CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCc1c[nH]c[nH+]1 ZINC000026656089 563032419 /nfs/dbraw/zinc/03/24/19/563032419.db2.gz CWQIVKZLBLXURD-QKNQBKEWSA-N 1 2 458.625 1.239 1 0 JDAFLO Nc1nc(NC2Cc3ccccc3C2)nc(C[C@@H]2O[C@H](COC/C=C/c3ccccc3)[C@@H](O)[C@H]2O)[nH+]1 ZINC000027439674 563044353 /nfs/dbraw/zinc/04/43/53/563044353.db2.gz PZKFAWQGFRZKKJ-OKVBKPCYSA-N 1 2 489.576 1.795 1 0 JDAFLO Nc1nc(C[C@@H]2O[C@H](COC/C=C/c3ccccc3)[C@@H](O)[C@H]2O)[nH+]c(NC2Cc3ccccc3C2)n1 ZINC000027439674 563044354 /nfs/dbraw/zinc/04/43/54/563044354.db2.gz PZKFAWQGFRZKKJ-OKVBKPCYSA-N 1 2 489.576 1.795 1 0 JDAFLO O=C(C1CCN(c2cc[nH+]nc2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000027553129 563046184 /nfs/dbraw/zinc/04/61/84/563046184.db2.gz MWAYZXVUAMPOAF-UHFFFAOYSA-N 1 2 494.415 1.989 1 0 JDAFLO CCCn1cnc2c1nc(-c1cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc1OCC)[nH]c2=O ZINC000028341211 563060465 /nfs/dbraw/zinc/06/04/65/563060465.db2.gz GTUICDWLBSULGR-UHFFFAOYSA-N 1 2 460.560 1.531 1 0 JDAFLO COC(=O)N1CCN(c2ccnc(-n3cc[nH+]c3)n2)[C@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000029332363 563100560 /nfs/dbraw/zinc/10/05/60/563100560.db2.gz NVYMEDQKBQMAKF-QGZVFWFLSA-N 1 2 479.497 1.355 1 0 JDAFLO Nc1nc(N)c2c(ccc(CNc3ccc(C(=O)N[C@H](CCC[NH3+])C(=O)[O-])cc3)c2Cl)[nH+]1 ZINC000029337132 563100838 /nfs/dbraw/zinc/10/08/38/563100838.db2.gz RNMQMBNCCZQTPR-OAHLLOKOSA-N 1 2 457.922 1.982 1 0 JDAFLO CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nn12 ZINC000034799718 563115167 /nfs/dbraw/zinc/11/51/67/563115167.db2.gz AIVNVMRJLJHFCU-UHFFFAOYSA-N 1 2 474.587 1.680 1 0 JDAFLO NS(=O)(=O)c1ccc(CNC(=O)C[C@H]2CCCCN2c2ccnc(-n3cc[nH+]c3)n2)cc1 ZINC000035271630 563119705 /nfs/dbraw/zinc/11/97/05/563119705.db2.gz CUDRHVGHBDLDQI-QGZVFWFLSA-N 1 2 455.544 1.375 1 0 JDAFLO CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1 ZINC000035850795 563120851 /nfs/dbraw/zinc/12/08/51/563120851.db2.gz UVJBPMCZKOGSIP-UHFFFAOYSA-N 1 2 489.623 1.978 1 0 JDAFLO CC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)NC[C@H]([NH3+])C(=O)c1ccccc1 ZINC000036382791 563128238 /nfs/dbraw/zinc/12/82/38/563128238.db2.gz UJNYJCNZOKPMGG-ROUUACIJSA-N 1 2 479.318 1.665 1 0 JDAFLO C[NH+]1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)c3)cc2)CC1 ZINC000038452474 563134561 /nfs/dbraw/zinc/13/45/61/563134561.db2.gz RWCPKLCPUPSNNO-UHFFFAOYSA-N 1 2 452.540 1.914 1 0 JDAFLO COc1cccc(NC(=O)c2nc(-c3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cc3)cnc2N)c1 ZINC000038913604 563135774 /nfs/dbraw/zinc/13/57/74/563135774.db2.gz RPHDYDSFZKPPPT-UHFFFAOYSA-N 1 2 482.566 1.923 1 0 JDAFLO NC(=[NH2+])NCCCCNC(=O)Oc1cc(Br)c(O)c(Br)c1CC(N)=O ZINC000040422990 563142173 /nfs/dbraw/zinc/14/21/73/563142173.db2.gz AAAZGBHLLCPNHK-UHFFFAOYSA-N 1 2 481.145 1.297 1 0 JDAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(=O)c2c(O)cc(OC)c(C)c2[nH]1 ZINC000043020812 563164990 /nfs/dbraw/zinc/16/49/90/563164990.db2.gz BWQMOHQRTWHXOT-UHFFFAOYSA-N 1 2 488.566 1.948 1 0 JDAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2cc(OC)cc(OC)c2c(=O)[nH]1 ZINC000043023739 563165222 /nfs/dbraw/zinc/16/52/22/563165222.db2.gz RDBYCBIMPPGFHM-UHFFFAOYSA-N 1 2 488.566 1.942 1 0 JDAFLO COc1ccccc1NC(=O)c1nc(-c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cnc1N ZINC000043053299 563165467 /nfs/dbraw/zinc/16/54/67/563165467.db2.gz VUQAIGCULONGGN-UHFFFAOYSA-N 1 2 482.566 1.923 1 0 JDAFLO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2cc3c(cc2c1C[NH+]1CCOCC1)OCO3 ZINC000045301240 563185815 /nfs/dbraw/zinc/18/58/15/563185815.db2.gz KQZFVILGIRZUSO-SANMLTNESA-N 1 2 491.500 1.641 1 0 JDAFLO CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)C[NH+]1CCCC1 ZINC000049761999 563203334 /nfs/dbraw/zinc/20/33/34/563203334.db2.gz PRAAXLFYKWQTHT-LOGPOTQBSA-N 1 2 457.523 1.360 1 0 JDAFLO CC(=O)OC[C@@H]1C[N@H+](Cc2ccccc2)C[C@H](n2cnc3c2ncnc3N2CCOCC2)O1 ZINC000061908952 563210837 /nfs/dbraw/zinc/21/08/37/563210837.db2.gz WMGYQPGWKDIUKO-VQTJNVASSA-N 1 2 452.515 1.626 3 0 JDAFLO CC(=O)OC[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H](n2cnc3c2ncnc3N2CCOCC2)O1 ZINC000061908952 563210838 /nfs/dbraw/zinc/21/08/38/563210838.db2.gz WMGYQPGWKDIUKO-VQTJNVASSA-N 1 2 452.515 1.626 3 0 JDAFLO CCOC(=O)C1=CC(=CCn2cc[nH+]c2)c2c(OC)c3c(c(CO)c2O1)O[C@H](C(C)(C)O)C3 ZINC000085594984 291455298 /nfs/dbraw/zinc/45/52/98/291455298.db2.gz FMKPHAZJARPIHH-LQELHHAWSA-O 1 2 457.503 1.801 1 0 biogenic,in-vitro JDAFLO COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2cn3cccc(C)c3[nH+]2)c1OC ZINC000013637121 562980123 /nfs/dbraw/zinc/98/01/23/562980123.db2.gz DIMVJGVLOZDYKD-IBGZPJMESA-N 1 2 451.527 1.667 3 0 JDAFLO CCOC(=O)CN1CC[NH+](C[C@@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1 ZINC000022448525 563017051 /nfs/dbraw/zinc/01/70/51/563017051.db2.gz IQHUNRUDSIXLEE-JOCHJYFZSA-N 1 2 493.564 1.948 1 0 JDAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)Nn4nnc5ccccc54)CC3)ccc2s1 ZINC000022932410 563018584 /nfs/dbraw/zinc/01/85/84/563018584.db2.gz RXSYHVKCIULKDK-QGZVFWFLSA-N 1 2 481.582 1.477 1 0 JDAFLO CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CC[C@H](C(=O)c3csc(CN4CC[NH+](C)CC4)n3)[C@H]12 ZINC000027309091 563042495 /nfs/dbraw/zinc/04/24/95/563042495.db2.gz PTCGZKIPNYOQAQ-WQCNXYOZSA-N 1 2 468.645 1.542 1 0 JDAFLO CCCn1c2[nH]c(-c3ccc(OCC(=O)NCCc4c[nH+]c[nH]4)cc3O)nc2c(=O)n(CCC)c1=O ZINC000027715007 563050011 /nfs/dbraw/zinc/05/00/11/563050011.db2.gz JDLLEUBYAVRSGM-UHFFFAOYSA-N 1 2 495.540 1.540 1 0 JDAFLO CCCn1c2[nH]c(-c3ccc(OCC(=O)NCCc4c[nH]c[nH+]4)cc3O)nc2c(=O)n(CCC)c1=O ZINC000027715007 563050013 /nfs/dbraw/zinc/05/00/13/563050013.db2.gz JDLLEUBYAVRSGM-UHFFFAOYSA-N 1 2 495.540 1.540 1 0 JDAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2c(nc3cccc(C)n32)c(=O)[nH]1 ZINC000028521927 563066387 /nfs/dbraw/zinc/06/63/87/563066387.db2.gz UYOJVBAJJOGDCM-UHFFFAOYSA-N 1 2 482.566 1.881 1 0 JDAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2c(nc3cc(C)ccn32)c(=O)[nH]1 ZINC000028525142 563067445 /nfs/dbraw/zinc/06/74/45/563067445.db2.gz NWPVWQNYIOOBLD-UHFFFAOYSA-N 1 2 482.566 1.881 1 0 JDAFLO Cn1cnc(S(=O)(=O)N[C@@H]2Cc3cc(Br)ccc3N(Cc3c[nH+]cn3C)C2=O)c1 ZINC000028965334 563089296 /nfs/dbraw/zinc/08/92/96/563089296.db2.gz OIPPZWZHRKWBOS-OAHLLOKOSA-N 1 2 479.360 1.353 1 0 JDAFLO CCOC(=O)[C@H]1CCC(=O)N1CC(=O)NCC[NH+]1CCN(c2ccccc2OC(C)C)CC1 ZINC000034013803 563111648 /nfs/dbraw/zinc/11/16/48/563111648.db2.gz VRPBNMBLMZTHCA-HXUWFJFHSA-N 1 2 460.575 1.266 1 0 JDAFLO Cc1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1-c1cnc(N)c(C(=O)Nc2cccnc2)n1 ZINC000034251576 563112802 /nfs/dbraw/zinc/11/28/02/563112802.db2.gz MQQYTHLICOANLK-UHFFFAOYSA-N 1 2 467.555 1.618 1 0 JDAFLO C[NH+]1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)c(F)c2)CC1 ZINC000034365464 563113477 /nfs/dbraw/zinc/11/34/77/563113477.db2.gz FANYLTZIIIZQJA-UHFFFAOYSA-N 1 2 471.518 1.448 1 0 JDAFLO COC(=O)N1CCN(c2cc(C)nc(-n3cc[nH+]c3)n2)C[C@H]1CC(=O)NCc1ccc2c(c1)OCO2 ZINC000035272765 563119778 /nfs/dbraw/zinc/11/97/78/563119778.db2.gz BHPZTAGGZNBTOV-GOSISDBHSA-N 1 2 493.524 1.663 1 0 JDAFLO COc1ccc(C(=O)N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040822387 563148774 /nfs/dbraw/zinc/14/87/74/563148774.db2.gz KQWPAAQKVOGSAY-HSZRJFAPSA-N 1 2 457.481 1.911 1 0 JDAFLO CC(C)c1n[nH]c2c1nc(C[C@@H]1CCCC[C@H]1NC(=O)NCCC[NH+]1CCOCC1)[nH]c2=O ZINC000040876524 563152384 /nfs/dbraw/zinc/15/23/84/563152384.db2.gz WXHYNZHWBZIGJP-DLBZAZTESA-N 1 2 459.595 1.892 1 0 JDAFLO CCCOCCn1c(=O)c(NCC[NH+]2CCOCC2)nc2ccc(-c3cnc(OC)nc3)nc21 ZINC000043059494 563165524 /nfs/dbraw/zinc/16/55/24/563165524.db2.gz PQSJLIYTBHPCKI-UHFFFAOYSA-N 1 2 469.546 1.428 1 0 JDAFLO [NH3+][C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)CC(F)(F)F)Cc1cc(F)c(F)cc1F ZINC000043122841 563167711 /nfs/dbraw/zinc/16/77/11/563167711.db2.gz XDTTYXBUOAVNRJ-NEPJUHHUSA-N 1 2 461.428 1.837 1 0 JDAFLO O=C(NCCC[NH+]1CCOCC1)c1cnc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1O ZINC000045320785 563188153 /nfs/dbraw/zinc/18/81/53/563188153.db2.gz LIQQNEJKALTYFG-UHFFFAOYSA-N 1 2 496.589 1.732 1 0 JDAFLO COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCCCNS(=O)(=O)C(F)(F)F)c1OC ZINC000045322062 563188345 /nfs/dbraw/zinc/18/83/45/563188345.db2.gz DKOFMMDJDLLWNW-UHFFFAOYSA-N 1 2 479.481 1.847 1 0 JDAFLO CC(=O)N1CC[NH+](Cc2cccn3c(=O)c(O)c(C(=O)NCc4ccc(F)cc4)nc23)CC1 ZINC000045505926 563196383 /nfs/dbraw/zinc/19/63/83/563196383.db2.gz JDIMCPSYKCGUCK-UHFFFAOYSA-N 1 2 453.474 1.133 1 0 JDAFLO CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)C[NH+]1CCCCC1 ZINC000049762001 563203328 /nfs/dbraw/zinc/20/33/28/563203328.db2.gz PECXKKCVUYLETL-BSZJEPEUSA-N 1 2 471.550 1.750 1 0 JDAFLO Cc1nc2n(c(=O)c1CC[NH+]1CCN(C(=O)c3nn(C)cc3Br)CC1)CCCC2 ZINC000058583197 563207867 /nfs/dbraw/zinc/20/78/67/563207867.db2.gz KLCDMMMAPKLOJP-UHFFFAOYSA-N 1 2 463.380 1.385 1 0 JDAFLO Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(C[C@H](O)C[NH+]1CCOCC1)CC2 ZINC000059084800 563208848 /nfs/dbraw/zinc/20/88/48/563208848.db2.gz WUWVRXPSSGTMJL-CJMVGXJBSA-N 1 2 454.502 1.646 1 0 JDAFLO CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCC[NH+]2CCOCC2)C(=O)N1Cc1ccc(F)cc1 ZINC000061920933 563210854 /nfs/dbraw/zinc/21/08/54/563210854.db2.gz RFFAIABWVNBNPH-LJQANCHMSA-N 1 2 460.550 1.375 3 0 JDAFLO CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@H]1CCCC[N@H+](C)CCCCCNC1=O)P(=O)([O-])O ZINC000003800926 562928493 /nfs/dbraw/zinc/92/84/93/562928493.db2.gz MRSFIXXIBYAAQD-GBESFXJTSA-N 1 2 462.572 1.792 1 0 JDAFLO CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@H]1CCCC[N@@H+](C)CCCCCNC1=O)P(=O)([O-])O ZINC000003800926 562928495 /nfs/dbraw/zinc/92/84/95/562928495.db2.gz MRSFIXXIBYAAQD-GBESFXJTSA-N 1 2 462.572 1.792 1 0 JDAFLO CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@H]1CCCC[NH+](C)CCCCCNC1=O)[P@@](=O)([O-])O ZINC000003800926 562928497 /nfs/dbraw/zinc/92/84/97/562928497.db2.gz MRSFIXXIBYAAQD-GBESFXJTSA-N 1 2 462.572 1.792 1 0 JDAFLO CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@H]1CCCC[NH+](C)CCCCCNC1=O)[P@](=O)([O-])O ZINC000003800926 562928498 /nfs/dbraw/zinc/92/84/98/562928498.db2.gz MRSFIXXIBYAAQD-GBESFXJTSA-N 1 2 462.572 1.792 1 0 JDAFLO COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NCCc1c[nH+]c[nH]1)=NO2 ZINC000013308551 562961923 /nfs/dbraw/zinc/96/19/23/562961923.db2.gz MDUQIEXQKMPARD-ZFWWWQNUSA-N 1 2 476.125 1.490 1 0 in-vivo JDAFLO COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NCCc1c[nH]c[nH+]1)=NO2 ZINC000013308551 562961925 /nfs/dbraw/zinc/96/19/25/562961925.db2.gz MDUQIEXQKMPARD-ZFWWWQNUSA-N 1 2 476.125 1.490 1 0 in-vivo JDAFLO Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1C ZINC000013560665 562975392 /nfs/dbraw/zinc/97/53/92/562975392.db2.gz ORYVQNZEUSJYKM-UHFFFAOYSA-N 1 2 454.579 1.497 1 0 JDAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2c([nH]1)n(CC(C)C)c(=O)[nH]c2=O ZINC000013818285 562996941 /nfs/dbraw/zinc/99/69/41/562996941.db2.gz ISAZQINXKTVKTG-UHFFFAOYSA-N 1 2 490.586 1.071 1 0 JDAFLO CCOC(=O)CN1CC[NH+](C[C@H]2CN(c3ccc(C(=N)NC(=O)c4cccnc4)cc3)C(=O)O2)CC1 ZINC000022448540 563017088 /nfs/dbraw/zinc/01/70/88/563017088.db2.gz NYDNJQZAPVYJCC-NRFANRHFSA-N 1 2 494.552 1.343 1 0 JDAFLO CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCc1c[nH]c[nH+]1 ZINC000026650492 563032074 /nfs/dbraw/zinc/03/20/74/563032074.db2.gz CWQIVKZLBLXURD-IRFCIJBXSA-N 1 2 458.625 1.239 1 0 JDAFLO CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCc1c[nH+]c[nH]1 ZINC000026650492 563032072 /nfs/dbraw/zinc/03/20/72/563032072.db2.gz CWQIVKZLBLXURD-IRFCIJBXSA-N 1 2 458.625 1.239 1 0 JDAFLO Nc1nc(NC2Cc3ccccc3C2)nc(C[C@@H]2O[C@H](CSc3ccccc3)[C@@H](O)[C@H]2O)[nH+]1 ZINC000027440714 563044399 /nfs/dbraw/zinc/04/43/99/563044399.db2.gz MOKIUIDJEICHMZ-YUVXSKOASA-N 1 2 465.579 1.857 1 0 JDAFLO Nc1nc(C[C@@H]2O[C@H](CSc3ccccc3)[C@@H](O)[C@H]2O)[nH+]c(NC2Cc3ccccc3C2)n1 ZINC000027440714 563044401 /nfs/dbraw/zinc/04/44/01/563044401.db2.gz MOKIUIDJEICHMZ-YUVXSKOASA-N 1 2 465.579 1.857 1 0 JDAFLO Cc1ccc(SCCCN2CC[NH+](CCCn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1 ZINC000027714027 563050065 /nfs/dbraw/zinc/05/00/65/563050065.db2.gz ADXXNPVWNNWZKD-UHFFFAOYSA-N 1 2 470.643 1.932 1 0 JDAFLO Cn1cnc2c1c(=O)n(CCC[NH+]1CCN(CCCSc3ccccc3)CC1)c(=O)n2C ZINC000027719085 563050092 /nfs/dbraw/zinc/05/00/92/563050092.db2.gz RJVCUNYHELRUTA-UHFFFAOYSA-N 1 2 456.616 1.624 1 0 JDAFLO COC(=O)[C@H](CO)NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(OC)c(O)c(OC)c2)[NH2+]1 ZINC000028250002 563058966 /nfs/dbraw/zinc/05/89/66/563058966.db2.gz XPTGAEYKQPRINP-ABSDTBQOSA-N 1 2 469.494 1.145 1 0 JDAFLO CCCn1nc(C)c2c1nc(-c1cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc1OCC)[nH]c2=O ZINC000028353219 563061258 /nfs/dbraw/zinc/06/12/58/563061258.db2.gz GESSGPHQVIWQGV-UHFFFAOYSA-N 1 2 474.587 1.840 1 0 JDAFLO O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc([C@H](O)C[NH+]3CCOCC3)nc2)c(F)c1 ZINC000028711449 563076482 /nfs/dbraw/zinc/07/64/82/563076482.db2.gz RAGWPQFFUXAZND-PGRDOPGGSA-N 1 2 468.489 1.870 1 0 JDAFLO Cc1ccn(NCS(=O)(=O)c2ccc(Cl)cc2)c(=O)c1CC(=O)NCc1cc[nH+]c(N)c1 ZINC000029040412 563091423 /nfs/dbraw/zinc/09/14/23/563091423.db2.gz SJAQMPBUYFSTGZ-UHFFFAOYSA-N 1 2 475.958 1.621 1 0 JDAFLO Nc1nc(N)c2c(ccc(CNc3ccc(C(=O)N[C@@H](CCC[NH3+])C(=O)[O-])cc3)c2Cl)[nH+]1 ZINC000029337136 563100833 /nfs/dbraw/zinc/10/08/33/563100833.db2.gz RNMQMBNCCZQTPR-HNNXBMFYSA-N 1 2 457.922 1.982 1 0 JDAFLO O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCn1cc[nH+]c1 ZINC000029466735 563104222 /nfs/dbraw/zinc/10/42/22/563104222.db2.gz FPISLDUFKABQLS-UHFFFAOYSA-N 1 2 481.987 1.401 1 0 JDAFLO Cn1c[nH+]cc1CCNC(=O)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O ZINC000029467378 563104266 /nfs/dbraw/zinc/10/42/66/563104266.db2.gz VDMOSQMSSHIXRC-UHFFFAOYSA-N 1 2 496.014 1.480 1 0 JDAFLO CS(=O)(=O)N(CCNS(=O)(=O)C(F)(F)F)[C@@H]1CC[N@@H+]2CCc3ccccc3[C@@H]2C1 ZINC000029484555 563105526 /nfs/dbraw/zinc/10/55/26/563105526.db2.gz WDOWGGIQBOBRGM-ZBFHGGJFSA-N 1 2 455.524 1.449 1 0 JDAFLO CS(=O)(=O)N(CCNS(=O)(=O)C(F)(F)F)[C@@H]1CC[N@H+]2CCc3ccccc3[C@@H]2C1 ZINC000029484555 563105527 /nfs/dbraw/zinc/10/55/27/563105527.db2.gz WDOWGGIQBOBRGM-ZBFHGGJFSA-N 1 2 455.524 1.449 1 0 JDAFLO C[NH+]1CCN(S(=O)(=O)c2cccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)c2)CC1 ZINC000034313221 563113172 /nfs/dbraw/zinc/11/31/72/563113172.db2.gz FICQQZAYTNFFTN-UHFFFAOYSA-N 1 2 453.528 1.309 1 0 JDAFLO CC(=O)N1CCN(c2ccnc(-n3cc[nH+]c3)n2)[C@@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000035273973 563119814 /nfs/dbraw/zinc/11/98/14/563119814.db2.gz HJZJKRIOLQAAGX-SFHVURJKSA-N 1 2 463.498 1.135 1 0 JDAFLO CCOC(=O)CC[NH+]1CCN(C(=O)c2ccc(-n3c4ccccc4[nH]c(=O)c3=O)cc2)CC1 ZINC000036384890 563128609 /nfs/dbraw/zinc/12/86/09/563128609.db2.gz JVJSFMFFQQCKSK-UHFFFAOYSA-N 1 2 450.495 1.390 1 0 JDAFLO CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)NC[C@@H]([NH3+])C(=O)c1ccccc1 ZINC000038142989 563131544 /nfs/dbraw/zinc/13/15/44/563131544.db2.gz UJNYJCNZOKPMGG-QZTJIDSGSA-N 1 2 479.318 1.665 1 0 JDAFLO C[NH+]1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2F)CC1 ZINC000038474688 563134838 /nfs/dbraw/zinc/13/48/38/563134838.db2.gz AFLCJXMOBVSHJB-UHFFFAOYSA-N 1 2 471.518 1.448 1 0 JDAFLO CC(C)C[C@H](CO)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C ZINC000040464968 563144034 /nfs/dbraw/zinc/14/40/34/563144034.db2.gz YWWNWOIUUDYXKA-YMPZKCBVSA-N 1 2 499.656 1.981 1 0 JDAFLO CC(C)C[C@H](CO)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C ZINC000040464968 563144035 /nfs/dbraw/zinc/14/40/35/563144035.db2.gz YWWNWOIUUDYXKA-YMPZKCBVSA-N 1 2 499.656 1.981 1 0 JDAFLO COc1ccc(C(=O)N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040822390 563148766 /nfs/dbraw/zinc/14/87/66/563148766.db2.gz KQWPAAQKVOGSAY-QHCPKHFHSA-N 1 2 457.481 1.911 1 0 JDAFLO CCOc1ncc(S(=O)(=O)N2CC[NH+](CC)CC2)cc1-c1nc2c(CC)n(C)nc2c(=O)[nH]1 ZINC000040860905 563150011 /nfs/dbraw/zinc/15/00/11/563150011.db2.gz XXIJOINDFWVZLT-UHFFFAOYSA-N 1 2 475.575 1.418 1 0 JDAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(=O)c2c(O)cc(OC)cc2[nH]1 ZINC000043074860 563166638 /nfs/dbraw/zinc/16/66/38/563166638.db2.gz PNCQCUCCHNDTNP-UHFFFAOYSA-N 1 2 474.539 1.639 1 0 JDAFLO COc1cc(/C=C/CSc2[nH+]cnc3c2cnn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(OC)c1OC ZINC000049049991 563199934 /nfs/dbraw/zinc/19/99/34/563199934.db2.gz YDUVAZPGINDTDC-FMRCGYTGSA-N 1 2 490.538 1.269 1 0 JDAFLO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(S(=O)(=O)c2cccc(C)c2)CC[NH2+]1 ZINC000049111506 563202296 /nfs/dbraw/zinc/20/22/96/563202296.db2.gz NJDSZIIKVQYJRQ-BDTNDASRSA-N 1 2 467.538 1.344 1 0 JDAFLO CC(C)Oc1ccccc1N1CC[NH+](CCNC(=O)Cn2nc(-n3ccnc3)ccc2=O)CC1 ZINC000053194052 563205214 /nfs/dbraw/zinc/20/52/14/563205214.db2.gz ZVMKBDYTFXTZIV-UHFFFAOYSA-N 1 2 465.558 1.155 1 0 in-vitro JDAFLO COCC[N@H+]1C[C@H](n2cnc3c2ncnc3NCc2cc(OC)c(OC)c(OC)c2)O[C@H](CO)C1 ZINC000061903731 563210113 /nfs/dbraw/zinc/21/01/13/563210113.db2.gz RGJRLSPNOISRNO-QFBILLFUSA-N 1 2 488.545 1.302 3 0 JDAFLO COCC[N@@H+]1C[C@H](n2cnc3c2ncnc3NCc2cc(OC)c(OC)c(OC)c2)O[C@H](CO)C1 ZINC000061903731 563210114 /nfs/dbraw/zinc/21/01/14/563210114.db2.gz RGJRLSPNOISRNO-QFBILLFUSA-N 1 2 488.545 1.302 3 0 JDAFLO CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCC[NH+]2CCOCC2)C(=O)N1Cc1ccc(F)cc1 ZINC000061920934 563210818 /nfs/dbraw/zinc/21/08/18/563210818.db2.gz RFFAIABWVNBNPH-IBGZPJMESA-N 1 2 460.550 1.375 3 0 JDAFLO COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2cn3cccc(C)c3[nH+]2)c1OC ZINC000013637124 562980060 /nfs/dbraw/zinc/98/00/60/562980060.db2.gz DIMVJGVLOZDYKD-LJQANCHMSA-N 1 2 451.527 1.667 3 0 JDAFLO CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH2+]Cc1c[nH+]c[nH]1)C(C)C)C(=O)[O-] ZINC000013745679 562988093 /nfs/dbraw/zinc/98/80/93/562988093.db2.gz QSMWLGPBYNHVSA-ACRUOGEOSA-N 1 2 487.626 1.800 1 0 JDAFLO CN(C(=O)[C@H](Cc1ccc([C@H]([NH3+])NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CC1 ZINC000019172654 563014772 /nfs/dbraw/zinc/01/47/72/563014772.db2.gz ZZKGLFBXUGAYQY-XZOQPEGZSA-N 1 2 467.595 1.771 1 0 JDAFLO O=C(C1CCN(c2nnc(N3CCCC3=O)s2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020466490 563016135 /nfs/dbraw/zinc/01/61/35/563016135.db2.gz OINAMDBFZVJHDI-UHFFFAOYSA-N 1 2 498.609 1.954 3 0 JDAFLO CCOC(=O)CN1CC[NH+](C[C@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1 ZINC000022448520 563017053 /nfs/dbraw/zinc/01/70/53/563017053.db2.gz IQHUNRUDSIXLEE-QFIPXVFZSA-N 1 2 493.564 1.948 1 0 JDAFLO CCOC(=O)N1CCC(Nc2c(=O)c(=O)c2NCCN2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000022796530 563017121 /nfs/dbraw/zinc/01/71/21/563017121.db2.gz PAQKGNKIEUYUOB-FVNHVHOESA-N 1 2 469.586 1.214 1 0 JDAFLO COC(=O)c1ccc([C@H](c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)[NH+]2CCOCC2)cc1 ZINC000025778075 563020606 /nfs/dbraw/zinc/02/06/06/563020606.db2.gz BGKUSLFKKXJYIO-OAQYLSRUSA-N 1 2 464.522 1.386 3 0 JDAFLO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCn2nnn(Cc3ccccc3)c2=O)CC1 ZINC000026390715 563027172 /nfs/dbraw/zinc/02/71/72/563027172.db2.gz UGHQDDVLXWDDES-UHFFFAOYSA-N 1 2 492.580 1.939 1 0 JDAFLO CCOC(=O)CCN1CC[NH+](C[C@H]2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1 ZINC000026488285 563028368 /nfs/dbraw/zinc/02/83/68/563028368.db2.gz AHOXLNQGJUNVGF-SFHVURJKSA-N 1 2 461.519 1.264 1 0 JDAFLO CS(=O)(=O)Nc1ccc(OCC[NH+]2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 ZINC000026719287 563033789 /nfs/dbraw/zinc/03/37/89/563033789.db2.gz OARAVECYCGSVNG-UHFFFAOYSA-N 1 2 496.611 1.266 1 0 JDAFLO COCCc1ccc(OC[C@H](O)C[NH+]2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 ZINC000026727489 563034054 /nfs/dbraw/zinc/03/40/54/563034054.db2.gz KGHMBTJPFPFRKU-JOCHJYFZSA-N 1 2 491.610 1.445 1 0 JDAFLO O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc([C@@H](O)C[NH+]3CCOCC3)nc2)c(F)c1 ZINC000028711448 563076489 /nfs/dbraw/zinc/07/64/89/563076489.db2.gz RAGWPQFFUXAZND-AVRDEDQJSA-N 1 2 468.489 1.870 1 0 JDAFLO CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NCC[NH+]4CCOCC4)n[nH]c2-3)C(=O)O1 ZINC000028950261 563086926 /nfs/dbraw/zinc/08/69/26/563086926.db2.gz IJFZWYGJGJVDDN-IBGZPJMESA-N 1 2 468.558 1.771 1 0 JDAFLO CCNC(=O)Cn1c[nH+]c(C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000029125880 563095016 /nfs/dbraw/zinc/09/50/16/563095016.db2.gz YEMXHITYYCLJSI-UHFFFAOYSA-N 1 2 457.556 1.788 1 0 JDAFLO CC(=O)N1CCN(c2cc(C)nc(-n3cc[nH+]c3)n2)C[C@@H]1CC(=O)NCc1ccc2c(c1)OCO2 ZINC000035272758 563119870 /nfs/dbraw/zinc/11/98/70/563119870.db2.gz PRXHAUDSZIOYDL-IBGZPJMESA-N 1 2 477.525 1.443 1 0 JDAFLO Cc1cc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)ccc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000038384453 563134166 /nfs/dbraw/zinc/13/41/66/563134166.db2.gz YCEFMZAYKBJXMZ-UHFFFAOYSA-N 1 2 467.555 1.618 1 0 JDAFLO COc1ccccc1N1CC[NH+](CCNC(=O)[C@@H]2CCC(=O)N2C(=O)c2ccccc2)CC1 ZINC000040918653 563156353 /nfs/dbraw/zinc/15/63/53/563156353.db2.gz WOCPJASYJFJYEX-NRFANRHFSA-N 1 2 450.539 1.765 1 0 in-vitro JDAFLO OC[C@H]1O[C@@H](n2cc(I)c3c2nc[nH+]c3SCc2ccccc2)[C@H](O)[C@@H]1O ZINC000040936356 563158054 /nfs/dbraw/zinc/15/80/54/563158054.db2.gz IGVKJACQBVXDTB-SCFUHWHPSA-N 1 2 499.330 1.940 1 0 JDAFLO CCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)N4CC[NH+](Cc5ccccc5)CC4)cc3)nc2c1=O ZINC000040939227 563158715 /nfs/dbraw/zinc/15/87/15/563158715.db2.gz WCNLWPYBWVTRQC-UHFFFAOYSA-N 1 2 494.577 1.606 1 0 JDAFLO CCCOCCn1c(=O)c(NCC[NH+]2CCOCC2)nc2ncc(-c3ccc(OC)nc3)nc21 ZINC000043009300 563163938 /nfs/dbraw/zinc/16/39/38/563163938.db2.gz JYRVFYCHUFJOIV-UHFFFAOYSA-N 1 2 469.546 1.428 1 0 JDAFLO CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCCCn1cc[nH+]c1 ZINC000043010251 563164021 /nfs/dbraw/zinc/16/40/21/563164021.db2.gz GKOAYLJMIMPAQN-XPWALMASSA-N 1 2 499.612 1.221 1 0 JDAFLO CCCOCCn1c(=O)c(NCC[NH+]2CCOCC2)nc2cnc(-c3ccc(OC)nc3)nc21 ZINC000043061928 563165838 /nfs/dbraw/zinc/16/58/38/563165838.db2.gz WWANSXDWVBPFTR-UHFFFAOYSA-N 1 2 469.546 1.428 1 0 JDAFLO CCCOCCn1c(=O)c(NCC[NH+]2CCOCC2)nc2ccc(-c3ccc(=O)[nH]c3)nc21 ZINC000043069277 563166218 /nfs/dbraw/zinc/16/62/18/563166218.db2.gz WUWMDPONWUCUIR-UHFFFAOYSA-N 1 2 454.531 1.318 1 0 JDAFLO O=C(Nc1ncns1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2[nH+]1 ZINC000043178793 563168216 /nfs/dbraw/zinc/16/82/16/563168216.db2.gz BUMSTPGCRSCWHI-FZMZJTMJSA-N 1 2 452.504 1.503 1 0 JDAFLO COc1cc(-c2cn(-c3nc(N4CCOCC4)[nH+]c(N4CCOCC4)n3)cn2)cc(OC)c1O ZINC000045253245 563182060 /nfs/dbraw/zinc/18/20/60/563182060.db2.gz BEQAGKWUABUSFV-UHFFFAOYSA-N 1 2 469.502 1.120 1 0 JDAFLO CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4cccnc4)nc(N4CCOCC4)c3s2)CC1 ZINC000049054528 563200436 /nfs/dbraw/zinc/20/04/36/563200436.db2.gz XHYCVVZBZFPLDA-UHFFFAOYSA-N 1 2 474.612 1.667 1 0 JDAFLO CNC(=O)c1ccc(OC)c(O)c1-c1c(C(=O)NC)ccc(OC)c1OCC[NH+]1CCOCC1 ZINC000053243446 563205397 /nfs/dbraw/zinc/20/53/97/563205397.db2.gz NMEQBLQJPIQMLG-UHFFFAOYSA-N 1 2 473.526 1.507 1 0 JDAFLO CCOCC[C@@]1(Oc2ccc(Oc3ccc(-n4cc[nH+]c4)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O ZINC000101012236 581096582 /nfs/dbraw/zinc/09/65/82/581096582.db2.gz FRIYTZJGYCAFHL-YKSBVNFPSA-N 1 2 464.478 1.762 1 0 JDAFLO