smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCCc2cc([C@@H](CNC(=O)COc3ccccc3F)[NH+]3CCCCC3)ccc21 ZINC000009137974 132227047 /nfs/dbraw/zinc/22/70/47/132227047.db2.gz PTKAQRRDGQHDHP-HSZRJFAPSA-N 1 0 425.548 3.930 50 10 IHCARO COc1ccc2cc(CN(C)C(=O)C[N@H+](C)Cc3ccc(N4CCOCC4)cc3)ccc2c1 ZINC000010056358 537032545 /nfs/dbraw/zinc/03/25/45/537032545.db2.gz SSKDGMDSEACAOA-UHFFFAOYSA-N 1 0 447.579 3.775 50 10 IHCARO OCCN1CC[NH+]([C@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1 ZINC000019789789 569329156 /nfs/dbraw/zinc/32/91/56/569329156.db2.gz GFRXMINJBHBBBN-OAQYLSRUSA-N 1 0 431.458 3.659 50 10 IHCARO CN1CCc2cc([C@H](CNS(=O)(=O)c3cc(Cl)ccc3Cl)[NH+](C)C)ccc21 ZINC000008800522 569476505 /nfs/dbraw/zinc/47/65/05/569476505.db2.gz BGMSKISCGJOSRM-SFHVURJKSA-N 1 0 428.385 3.567 50 10 IHCARO O=[N+]([O-])c1cccc([C@]2(O)C[N+](c3ccc(Br)cc3)=C3SCCCN32)c1 ZINC000009369192 569526754 /nfs/dbraw/zinc/52/67/54/569526754.db2.gz DMVUKXLAFPYJHE-GOSISDBHSA-N 1 0 435.323 3.528 50 10 IHCARO Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009165205 132307514 /nfs/dbraw/zinc/30/75/14/132307514.db2.gz LQKRDQTVQSJNOI-XMMPIXPASA-N 1 0 434.584 3.659 50 10 IHCARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(Cl)cc3)[NH+]3CCCC3)ccc21 ZINC000009828388 132329468 /nfs/dbraw/zinc/32/94/68/132329468.db2.gz QUEXDZNNCJJODJ-JOCHJYFZSA-N 1 0 440.975 3.614 50 10 IHCARO COc1ccc(N2CC[NH+](CCNc3ncnc4onc(-c5ccc(F)cc5)c43)CC2)cc1 ZINC000020940403 524427718 /nfs/dbraw/zinc/42/77/18/524427718.db2.gz KGYVJOGBXMBWHW-UHFFFAOYSA-N 1 0 448.502 3.667 50 10 IHCARO CN1CCCc2cc([C@@H](CNC(=O)c3cc4ccccc4oc3=O)[NH+]3CCCC3)ccc21 ZINC000013008243 536397331 /nfs/dbraw/zinc/39/73/31/536397331.db2.gz HWSZTWYQYKHPSQ-HSZRJFAPSA-N 1 0 431.536 3.742 50 10 IHCARO COc1ccc(N2CC[NH+]([C@@H]3CCCN(Cc4nc5c(s4)CCCC5)C3)CC2)cc1 ZINC000020351283 557009187 /nfs/dbraw/zinc/00/91/87/557009187.db2.gz CFLQBDXNIUFCFA-HXUWFJFHSA-N 1 0 426.630 3.817 50 10 IHCARO COc1cccc(C2=NC3(CC[NH2+]CC3)N[C@@H](c3cc(Br)ccc3O)C2)c1 ZINC000065298134 569132019 /nfs/dbraw/zinc/13/20/19/569132019.db2.gz OQNKKIHUSVNUHF-LJQANCHMSA-N 1 0 430.346 3.767 50 10 biogenic IHCARO CN1CCCc2cc([C@@H](CNC(=O)c3ccc(Br)o3)[NH+]3CCCC3)ccc21 ZINC000016838218 569162816 /nfs/dbraw/zinc/16/28/16/569162816.db2.gz SQQVOMVNGFTAFC-GOSISDBHSA-N 1 0 432.362 3.991 50 10 IHCARO COc1ccc(CC(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)cc1OC ZINC000013007788 569306482 /nfs/dbraw/zinc/30/64/82/569306482.db2.gz URXPAMNUUCTGQW-HSZRJFAPSA-N 1 0 437.584 3.582 50 10 IHCARO COc1ccc(N2CC[NH+](C[C@@H](O)COCCC34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000020347342 569361115 /nfs/dbraw/zinc/36/11/15/569361115.db2.gz PDVKXDWGAREKBA-UEMNXXGQSA-N 1 0 428.617 3.801 50 10 IHCARO O=C1c2ccccc2-c2onc3c2c1c(NCCO)cc3N1CC[NH+](C2CCCCC2)CC1 ZINC000008603419 132286675 /nfs/dbraw/zinc/28/66/75/132286675.db2.gz GMEIQPLXSIDXJJ-UHFFFAOYSA-N 1 0 446.551 3.898 50 10 IHCARO Cc1cccc(C)c1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCC1 ZINC000009135714 132306406 /nfs/dbraw/zinc/30/64/06/132306406.db2.gz ISUWZQHOERDYFG-QHCPKHFHSA-N 1 0 434.584 3.578 50 10 IHCARO Cc1ccc(C)c(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c1 ZINC000009165260 132307555 /nfs/dbraw/zinc/30/75/55/132307555.db2.gz WYSLUJGBYUTZPP-RUZDIDTESA-N 1 0 448.611 3.968 50 10 IHCARO COc1ccc(O)c(C[NH+]2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c1 ZINC000012434673 524737122 /nfs/dbraw/zinc/73/71/22/524737122.db2.gz ILJBCZQSVHYEQK-UHFFFAOYSA-N 1 0 447.535 3.769 50 10 IHCARO COc1ccc(N2CC[NH+](CCCNC(=O)COc3cccc4ccccc43)CC2)cc1 ZINC000009919389 536696634 /nfs/dbraw/zinc/69/66/34/536696634.db2.gz AXAIWDZBWSEZGG-UHFFFAOYSA-N 1 0 433.552 3.556 50 10 IHCARO COc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=NC3(CC[NH+](C(C)C)CC3)N2)c1O ZINC000065298279 569132000 /nfs/dbraw/zinc/13/20/00/569132000.db2.gz UNBZPNNEGIWZRR-FQEVSTJZSA-N 1 0 437.540 3.854 50 10 biogenic IHCARO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c(C)c1 ZINC000009165228 132307549 /nfs/dbraw/zinc/30/75/49/132307549.db2.gz XCEHUJCQZAUTEO-VWLOTQADSA-N 1 0 448.611 3.968 50 10 IHCARO Cc1cc(C(=O)NC[C@@H]2CCC3(CC[NH+](Cc4c(O)ccc5ccccc54)CC3)O2)n(C)n1 ZINC000011783505 556351821 /nfs/dbraw/zinc/35/18/21/556351821.db2.gz PKLVBDDWSSHIHO-FQEVSTJZSA-N 1 0 448.567 3.531 50 10 IHCARO Cc1cc(C)cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)c1 ZINC000013007896 569306391 /nfs/dbraw/zinc/30/63/91/569306391.db2.gz IPUJSNVXAXKCOD-DEOSSOPVSA-N 1 0 434.584 3.578 50 10 IHCARO COc1ccc(N2CCN([C@@H](CNC(=O)OCc3ccccc3)c3cccnc3)CC2)cc1 ZINC000056896173 569427424 /nfs/dbraw/zinc/42/74/24/569427424.db2.gz PYMQVSZDRPEGEW-VWLOTQADSA-N 1 0 446.551 3.880 50 10 IHCARO Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCCC1 ZINC000008964163 569491224 /nfs/dbraw/zinc/49/12/24/569491224.db2.gz UJPKYZRYAINMCT-QFIPXVFZSA-N 1 0 440.975 3.533 50 10 IHCARO O[C@]1(c2ccc(OC(F)F)cc2)C[N+](c2ccc(Br)cc2)=C2SCCN21 ZINC000009369189 569526697 /nfs/dbraw/zinc/52/66/97/569526697.db2.gz UBNBGGXQZGENBW-SFHVURJKSA-N 1 0 442.305 3.831 50 10 IHCARO COc1ccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1 ZINC000009138011 132227031 /nfs/dbraw/zinc/22/70/31/132227031.db2.gz JWFRSKBBCYDHAZ-VWLOTQADSA-N 1 0 437.584 3.800 50 10 IHCARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3cccc(Cl)c3)[NH+]3CCCC3)ccc21 ZINC000009135511 132306260 /nfs/dbraw/zinc/30/62/60/132306260.db2.gz XEVMRLABVBANQO-JOCHJYFZSA-N 1 0 440.975 3.614 50 10 IHCARO Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)c(C)c1 ZINC000009135766 132306462 /nfs/dbraw/zinc/30/64/62/132306462.db2.gz JISPFQHJWLFDOG-XMMPIXPASA-N 1 0 434.584 3.578 50 10 IHCARO Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1 ZINC000009138071 132306605 /nfs/dbraw/zinc/30/66/05/132306605.db2.gz WUTRWXIQSVTLDK-XMMPIXPASA-N 1 0 434.584 3.659 50 10 IHCARO Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000004330811 556339419 /nfs/dbraw/zinc/33/94/19/556339419.db2.gz ZKEUNTPUFKBWDT-OAQYLSRUSA-N 1 0 428.964 3.606 50 10 IHCARO COC(=O)c1ccc([C@H](c2cc3c(cc2O)OCO3)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000025702019 557222639 /nfs/dbraw/zinc/22/26/39/557222639.db2.gz SFBPFLBMORZMIT-RUZDIDTESA-N 1 0 446.503 3.819 50 10 IHCARO COCCC[N@@H+](Cc1c([O-])ccc2c(C)cc(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524730815 568904177 /nfs/dbraw/zinc/90/41/77/568904177.db2.gz YJIOFMPLZBQLPR-SIKLNZKXSA-N 1 0 428.573 3.910 50 10 biogenic IHCARO COc1cccc([C@H]2CC(c3ccc4c(c3)OCO4)=NC3(CC[NH+](C(C)C)CC3)N2)c1O ZINC000065298282 569131985 /nfs/dbraw/zinc/13/19/85/569131985.db2.gz UNBZPNNEGIWZRR-HXUWFJFHSA-N 1 0 437.540 3.854 50 10 biogenic IHCARO CCOc1cccc(C[N@@H+]2CCC[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2)c1O ZINC000020452891 521340860 /nfs/dbraw/zinc/34/08/60/521340860.db2.gz GTIOHWBPQGVYIE-QFIPXVFZSA-N 1 0 425.573 3.586 50 10 IHCARO COc1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c(O)c1 ZINC000012597600 524027612 /nfs/dbraw/zinc/02/76/12/524027612.db2.gz JSSPJPOBNFNROL-SFHVURJKSA-N 1 0 442.556 3.727 50 10 IHCARO C[C@]1(C2CC[NH+](Cc3cc(Cl)ccc3O)CC2)NC(=O)N(Cc2ccsc2)C1=O ZINC000012100279 525238890 /nfs/dbraw/zinc/23/88/90/525238890.db2.gz NOUOPLVNKAZHRZ-OAQYLSRUSA-N 1 0 433.961 3.830 50 10 IHCARO CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(Cl)cc3)[NH+]3CCCC3)ccc21 ZINC000009828389 536397709 /nfs/dbraw/zinc/39/77/09/536397709.db2.gz QUEXDZNNCJJODJ-QFIPXVFZSA-N 1 0 440.975 3.614 50 10 IHCARO Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000004330804 556339455 /nfs/dbraw/zinc/33/94/55/556339455.db2.gz ZKEUNTPUFKBWDT-NRFANRHFSA-N 1 0 428.964 3.606 50 10 IHCARO Oc1ccccc1C[N@H+](C[C@@H](O)COc1ccc(Br)cc1)C[C@@H]1CCCO1 ZINC000016050402 556581063 /nfs/dbraw/zinc/58/10/63/556581063.db2.gz QZJLBKZWIMPBMG-QUCCMNQESA-N 1 0 436.346 3.576 50 10 IHCARO COc1ccc(O)c(C[NH2+][C@H]2CCN(c3ccc(C(=O)Nc4cccc(F)c4)cn3)C2)c1 ZINC000049421014 557107428 /nfs/dbraw/zinc/10/74/28/557107428.db2.gz ACXLWGRVIMGAMC-FQEVSTJZSA-N 1 0 436.487 3.556 50 10 IHCARO CCc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1 ZINC000013008040 569306439 /nfs/dbraw/zinc/30/64/39/569306439.db2.gz XOOHYZFPMDINCR-XMMPIXPASA-N 1 0 434.584 3.523 50 10 IHCARO CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3Cl)[NH+]3CCCCC3)ccc21 ZINC000013008113 569306590 /nfs/dbraw/zinc/30/65/90/569306590.db2.gz NNEVEQRCERSVRI-QFIPXVFZSA-N 1 0 440.975 3.614 50 10 IHCARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc6c(c5)OCO6)CC4)[C@H]3C=C12 ZINC000059408551 569461223 /nfs/dbraw/zinc/46/12/23/569461223.db2.gz OAWPLEHDQOICEY-ZLBZYZRXSA-N 1 0 438.568 3.852 50 10 biogenic IHCARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)NC3CCCCCC3)[NH+]3CCCCC3)ccc21 ZINC000009138369 132306678 /nfs/dbraw/zinc/30/66/78/132306678.db2.gz MQJBVCROJNLJAA-XMMPIXPASA-N 1 0 440.632 3.551 50 10 IHCARO C[C@H]1CCCN(c2cc(NCC[N@H+](C)CCO)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009641226 132324367 /nfs/dbraw/zinc/32/43/67/132324367.db2.gz ATLOQSNQWJCKSL-INIZCTEOSA-N 1 0 434.540 3.612 50 10 IHCARO CCOc1cccc(C[N@@H+]2CCC[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2)c1O ZINC000020452889 521337235 /nfs/dbraw/zinc/33/72/35/521337235.db2.gz GTIOHWBPQGVYIE-JOCHJYFZSA-N 1 0 425.573 3.586 50 10 IHCARO COC(=O)c1ccc(OC[C@@H](O)C[N@H+](Cc2ccccc2O)C2CCCCC2)c(OC)c1 ZINC000012633154 522146222 /nfs/dbraw/zinc/14/62/22/522146222.db2.gz AVQKDGNGUDLESL-NRFANRHFSA-N 1 0 443.540 3.762 50 10 IHCARO CN(C)c1ccc([C@H](CNC(=O)Cc2cccc3ccccc32)N2CC[NH+](C)CC2)cc1 ZINC000022589305 522246848 /nfs/dbraw/zinc/24/68/48/522246848.db2.gz DQTVRPIEYHHIOT-SANMLTNESA-N 1 0 430.596 3.553 50 10 IHCARO COc1ccc(O)c(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)c1 ZINC000015064160 556491659 /nfs/dbraw/zinc/49/16/59/556491659.db2.gz AXLCNWPKIAAAJL-UHFFFAOYSA-N 1 0 436.512 3.695 50 10 IHCARO O=C(NCc1ccc(N2CCOCC2)cc1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000044910867 556680572 /nfs/dbraw/zinc/68/05/72/556680572.db2.gz KPZDCEWDRXYOJX-UHFFFAOYSA-N 1 0 427.976 3.705 50 10 IHCARO COc1ccc(O)c(C[NH2+][C@@H]2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cn3)C2)c1 ZINC000065257015 569123339 /nfs/dbraw/zinc/12/33/39/569123339.db2.gz ICKJMFVSYHJIFY-HXUWFJFHSA-N 1 0 436.487 3.556 50 10 IHCARO Cc1cc(C)c(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)c(C)c1 ZINC000013008092 569306408 /nfs/dbraw/zinc/30/64/08/569306408.db2.gz MDQFDWSGDAMWOO-DEOSSOPVSA-N 1 0 448.611 3.886 50 10 IHCARO COc1ccc(CNC(=O)CC[C@@H]2CCC[N@H+](Cc3cccc(OC)c3O)C2)c(OC)c1 ZINC000012464063 524048476 /nfs/dbraw/zinc/04/84/76/524048476.db2.gz YHVOZPGTDJZOAK-SFHVURJKSA-N 1 0 442.556 3.727 50 10 IHCARO COc1ccc(N2CC[NH+]([C@H]3CCCN(CC4=Cc5cccc(OC)c5OC4)C3)CC2)cc1 ZINC000022851662 524435284 /nfs/dbraw/zinc/43/52/84/524435284.db2.gz MJUUXLCCPKWKMO-DEOSSOPVSA-N 1 0 449.595 3.766 50 10 IHCARO CN1CCCc2cc([C@H](CNC(=O)COc3ccc(F)cc3)[NH+]3CCCCC3)ccc21 ZINC000009137987 536397222 /nfs/dbraw/zinc/39/72/22/536397222.db2.gz ZSJDLNUNRATIFG-DEOSSOPVSA-N 1 0 425.548 3.930 50 10 IHCARO CCc1cc(=O)oc2c1ccc([O-])c2C[N@H+](CCOC)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000409413240 556640668 /nfs/dbraw/zinc/64/06/68/556640668.db2.gz GFQIARMUCJSYDI-SIKLNZKXSA-N 1 0 428.573 3.774 50 10 biogenic IHCARO O=C(NCc1ccc(N2CCOCC2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000044910871 557540726 /nfs/dbraw/zinc/54/07/26/557540726.db2.gz LRWVYNVNDGNDFR-UHFFFAOYSA-N 1 0 427.976 3.705 50 10 IHCARO CCN(C)C(=O)c1cccc(C(=O)N[C@@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)c1 ZINC000089960829 569169045 /nfs/dbraw/zinc/16/90/45/569169045.db2.gz UAGJEJDVRXQIGC-HXUWFJFHSA-N 1 0 429.948 3.532 50 10 IHCARO COc1ccc(C(=O)NCc2ccccc2C[NH+]2CCC(O)CC2)cc1-n1c(C)ccc1C ZINC000095982644 569377948 /nfs/dbraw/zinc/37/79/48/569377948.db2.gz SQKALGQXUYCWRY-UHFFFAOYSA-N 1 0 447.579 3.989 50 10 IHCARO COc1ccc(N2CCN(C(=O)C3CC[NH+](Cc4ccccc4Cl)CC3)CC2)cc1 ZINC000009063214 536676703 /nfs/dbraw/zinc/67/67/03/536676703.db2.gz GWYAUXPVALPILK-UHFFFAOYSA-N 1 0 427.976 3.909 50 10 IHCARO Cc1cc(C[NH2+]C2CCN(S(C)(=O)=O)CC2)c(C)n1-c1cc(Cl)cc(Cl)c1 ZINC000030656747 556501097 /nfs/dbraw/zinc/50/10/97/556501097.db2.gz MESAAWYZEUINSQ-UHFFFAOYSA-N 1 0 430.401 3.915 50 10 IHCARO COc1ccc(N2CC[NH+]([C@@H]3CCCN(Cc4cccn4-c4cccnc4)C3)CC2)cc1 ZINC000096449028 557200122 /nfs/dbraw/zinc/20/01/22/557200122.db2.gz JVJLUKSUWOGKJJ-XMMPIXPASA-N 1 0 431.584 3.668 50 10 IHCARO O=C(NCc1ccc(N2CCCC2)cc1)c1cccc(N2CC[NH2+][C@@H](c3ccccc3)C2)n1 ZINC000065256352 569123412 /nfs/dbraw/zinc/12/34/12/569123412.db2.gz HRSGRXYLXTVYNX-RUZDIDTESA-N 1 0 441.579 3.763 50 10 IHCARO CN1CCCc2cc([C@H](CNC(=O)c3ccc(Br)o3)[NH+]3CCCC3)ccc21 ZINC000016838220 569162759 /nfs/dbraw/zinc/16/27/59/569162759.db2.gz SQQVOMVNGFTAFC-SFHVURJKSA-N 1 0 432.362 3.991 50 10 IHCARO Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)c1C ZINC000013008079 569306443 /nfs/dbraw/zinc/30/64/43/569306443.db2.gz HPIRAEQFPWGXMP-XMMPIXPASA-N 1 0 434.584 3.578 50 10 IHCARO CC(C)c1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCC2)cc1 ZINC000008964208 569491144 /nfs/dbraw/zinc/49/11/44/569491144.db2.gz XZPWBLLCQNDOLW-XMMPIXPASA-N 1 0 434.584 3.694 50 10 IHCARO O[C@@]1(c2ccc(OC(F)F)cc2)C[N+](c2ccc(Br)cc2)=C2SCCN21 ZINC000009369188 569526748 /nfs/dbraw/zinc/52/67/48/569526748.db2.gz UBNBGGXQZGENBW-GOSISDBHSA-N 1 0 442.305 3.831 50 10 IHCARO Cc1cc(C)cc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)c1 ZINC000009135518 132227337 /nfs/dbraw/zinc/22/73/37/132227337.db2.gz PUJGMNOSYXSTTA-XMMPIXPASA-N 1 0 434.584 3.578 50 10 IHCARO CCOc1ccc(NC(=S)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000004791751 535750515 /nfs/dbraw/zinc/75/05/15/535750515.db2.gz VHLPETZIMDPZJC-UHFFFAOYSA-N 1 0 428.602 3.593 50 10 IHCARO COc1ccc(N2CC[NH+](C[C@@H](O)COC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000009469855 536699015 /nfs/dbraw/zinc/69/90/15/536699015.db2.gz RSQBHLLOPQJJHC-RUZDIDTESA-N 1 0 432.564 3.984 50 10 IHCARO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1Cl ZINC000004330794 556339535 /nfs/dbraw/zinc/33/95/35/556339535.db2.gz WDDKCPJQIKMDII-NRFANRHFSA-N 1 0 428.964 3.606 50 10 IHCARO COc1ccc(N2CC[NH+](Cn3ccc(=O)c4cccc(OC(F)(F)F)c43)CC2)cc1 ZINC000058438159 556788408 /nfs/dbraw/zinc/78/84/08/556788408.db2.gz XSZLXZBBSYCGNQ-UHFFFAOYSA-N 1 0 433.430 3.688 50 10 IHCARO O=C(NCc1ccc(N2CCCC2)cc1)c1cccc(N2CC[NH2+][C@H](c3ccccc3)C2)n1 ZINC000065256351 569123348 /nfs/dbraw/zinc/12/33/48/569123348.db2.gz HRSGRXYLXTVYNX-VWLOTQADSA-N 1 0 441.579 3.763 50 10 IHCARO CN1CCc2cc([C@@H](CNC(=O)c3ccc(Br)o3)[NH+]3CCCCC3)ccc21 ZINC000013007752 569306485 /nfs/dbraw/zinc/30/64/85/569306485.db2.gz LXUAZDHUHFKTON-GOSISDBHSA-N 1 0 432.362 3.991 50 10 IHCARO CCc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)cc1 ZINC000013008047 569306519 /nfs/dbraw/zinc/30/65/19/569306519.db2.gz UDGZIUJNDDJEML-DEOSSOPVSA-N 1 0 434.584 3.523 50 10 IHCARO Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)c(C)c1 ZINC000013008123 569306598 /nfs/dbraw/zinc/30/65/98/569306598.db2.gz TXWPNWIGCKTEOK-XMMPIXPASA-N 1 0 434.584 3.578 50 10 IHCARO CCOC(=O)c1c(C[NH+]2CCCC2)n(C)c2cc(-c3cccnc3)c3c(c21)CN(C)CO3 ZINC000059150174 569459537 /nfs/dbraw/zinc/45/95/37/569459537.db2.gz DIWFFMUZBGUPAV-UHFFFAOYSA-N 1 0 434.540 3.795 50 10 IHCARO Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)cc1C ZINC000009135762 132227558 /nfs/dbraw/zinc/22/75/58/132227558.db2.gz PHGHRISWRRBOJY-XMMPIXPASA-N 1 0 434.584 3.578 50 10 IHCARO Cc1cc(C)c(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)c(C)c1 ZINC000009135719 132306357 /nfs/dbraw/zinc/30/63/57/132306357.db2.gz ADCJBMJTIDYVKA-XMMPIXPASA-N 1 0 448.611 3.886 50 10 IHCARO Cc1cc(C)c(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)c(C)c1 ZINC000009135718 132306384 /nfs/dbraw/zinc/30/63/84/132306384.db2.gz ADCJBMJTIDYVKA-DEOSSOPVSA-N 1 0 448.611 3.886 50 10 IHCARO Cc1ccc(C)c(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)c1 ZINC000009135773 132306427 /nfs/dbraw/zinc/30/64/27/132306427.db2.gz ZBALCNLFOWGXGW-XMMPIXPASA-N 1 0 434.584 3.578 50 10 IHCARO CN1CCCc2cc([C@@H](CNC(=O)c3c(F)cccc3Cl)N3CC[NH+](C)CC3)ccc21 ZINC000022734774 523920710 /nfs/dbraw/zinc/92/07/10/523920710.db2.gz GDAGRKVQEZVRBN-JOCHJYFZSA-N 1 0 444.982 3.580 50 10 IHCARO COc1ccc(N2CC[NH+](CCCNC(=O)Nc3cc(Cl)ccc3OC)CC2)cc1 ZINC000009560778 536696948 /nfs/dbraw/zinc/69/69/48/536696948.db2.gz WQBUWDVPHOKJOL-UHFFFAOYSA-N 1 0 432.952 3.691 50 10 IHCARO C[NH+](C)CCOC(=O)CCN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S ZINC000002900363 555860621 /nfs/dbraw/zinc/86/06/21/555860621.db2.gz HOUXCQZDFLWGDF-ZROIWOOFSA-N 1 0 433.382 3.690 50 10 IHCARO COc1ccc(N2CC[NH+]([C@H]3CCCN(Cc4nc5c(s4)CCCC5)C3)CC2)cc1 ZINC000020351286 557008974 /nfs/dbraw/zinc/00/89/74/557008974.db2.gz CFLQBDXNIUFCFA-FQEVSTJZSA-N 1 0 426.630 3.817 50 10 IHCARO COc1ccc(/C=C/C(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)cc1OC ZINC000020114385 563023830 /nfs/dbraw/zinc/02/38/30/563023830.db2.gz KFOHUCYWGJGHPM-UXBLZVDNSA-N 1 0 446.551 3.964 50 10 IHCARO COCC(=O)N(CC(C)C)C[C@H]1C[N@H+](Cc2ccccc2O)C[C@@H]1c1cccc(OC)c1 ZINC000034740323 568824549 /nfs/dbraw/zinc/82/45/49/568824549.db2.gz XTFDACXCSJXCCZ-ISKFKSNPSA-N 1 0 440.584 3.747 50 10 IHCARO COc1ccc(C2=NC3(CC[NH2+]CC3)N[C@H](c3cc(Br)ccc3O)C2)cc1 ZINC000065298109 569131982 /nfs/dbraw/zinc/13/19/82/569131982.db2.gz CIDUQCCPMLLPDO-IBGZPJMESA-N 1 0 430.346 3.767 50 10 biogenic IHCARO COc1ccc(N2CC[NH+](C[C@@H](O)COCCOc3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000017112905 569174165 /nfs/dbraw/zinc/17/41/65/569174165.db2.gz XJBBGUBDVLVFOW-HSZRJFAPSA-N 1 0 442.600 3.571 50 10 IHCARO CN1CCc2cc([C@H](CNC(=O)c3cc4ccccc4oc3=O)[NH+]3CCCCC3)ccc21 ZINC000013007746 569306418 /nfs/dbraw/zinc/30/64/18/569306418.db2.gz YINPEUXAGMBZJK-QHCPKHFHSA-N 1 0 431.536 3.742 50 10 IHCARO O=[N+]([O-])c1cccc([C@@]2(O)C[N+](c3ccc(Br)cc3)=C3SCCCN32)c1 ZINC000009369193 569526760 /nfs/dbraw/zinc/52/67/60/569526760.db2.gz DMVUKXLAFPYJHE-SFHVURJKSA-N 1 0 435.323 3.528 50 10 IHCARO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)c(C)c1 ZINC000009135764 132306468 /nfs/dbraw/zinc/30/64/68/132306468.db2.gz JISPFQHJWLFDOG-DEOSSOPVSA-N 1 0 434.584 3.578 50 10 IHCARO CN(Cc1ccon1)C(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@@H+]1Cc1ccccc1O ZINC000012040347 556390767 /nfs/dbraw/zinc/39/07/67/556390767.db2.gz IZQXPXHGAPQCNR-RTWAWAEBSA-N 1 0 441.528 3.913 50 10 IHCARO CN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](Cc1ccc(N3CCCC3)cc1)CC2 ZINC000014746263 556441180 /nfs/dbraw/zinc/44/11/80/556441180.db2.gz DUPAIJONMUOHRY-UHFFFAOYSA-N 1 0 446.595 3.758 50 10 IHCARO CCOc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=NC3(CC[NH+](CC)CC3)N2)c1O ZINC000065298418 569131974 /nfs/dbraw/zinc/13/19/74/569131974.db2.gz BJCCMKOFIXNJFF-FQEVSTJZSA-N 1 0 437.540 3.855 50 10 biogenic IHCARO COc1cccc([C@@H]2CC(c3ccc(Br)cc3)=NC3(CC[NH2+]CC3)N2)c1O ZINC000065298223 569131990 /nfs/dbraw/zinc/13/19/90/569131990.db2.gz QDVDIMONCXVGRQ-SFHVURJKSA-N 1 0 430.346 3.767 50 10 biogenic IHCARO CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3Cl)[NH+]3CCCCC3)ccc21 ZINC000013008110 569306601 /nfs/dbraw/zinc/30/66/01/569306601.db2.gz NNEVEQRCERSVRI-JOCHJYFZSA-N 1 0 440.975 3.614 50 10 IHCARO Oc1ccccc1C[N@H+](C[C@H](O)COc1ccc(Br)cc1)C[C@H]1CCCO1 ZINC000009493299 569540754 /nfs/dbraw/zinc/54/07/54/569540754.db2.gz QZJLBKZWIMPBMG-AZUAARDMSA-N 1 0 436.346 3.576 50 10 IHCARO COc1ccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1 ZINC000009138008 132227023 /nfs/dbraw/zinc/22/70/23/132227023.db2.gz JWFRSKBBCYDHAZ-RUZDIDTESA-N 1 0 437.584 3.800 50 10 IHCARO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1C ZINC000009165212 132307476 /nfs/dbraw/zinc/30/74/76/132307476.db2.gz BJWGKEUZBBINPA-VWLOTQADSA-N 1 0 448.611 3.968 50 10 IHCARO Oc1ccc(Br)cc1CN1CCC([NH+]2CCN(c3ccccc3)CC2)CC1 ZINC000009933466 132331929 /nfs/dbraw/zinc/33/19/29/132331929.db2.gz BJLOHGUGQYOYRE-UHFFFAOYSA-N 1 0 430.390 3.941 50 10 IHCARO COc1cccc(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)c1O ZINC000015078965 556500306 /nfs/dbraw/zinc/50/03/06/556500306.db2.gz JPPDCJIMXFCKRU-UHFFFAOYSA-N 1 0 436.512 3.695 50 10 IHCARO O=C1C(=CNCCCn2ccnc2)C(c2ccccc2)=NN1c1nc2ccccc2s1 ZINC000100699362 556650880 /nfs/dbraw/zinc/65/08/80/556650880.db2.gz MWDUJURVFGJHOC-OBGWFSINSA-N 1 0 428.521 3.808 50 10 IHCARO O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(N2CC[NH2+][C@H](c3ccccc3)C2)nc1 ZINC000065256188 569123148 /nfs/dbraw/zinc/12/31/48/569123148.db2.gz KBGHLUHVVKWTPU-VWLOTQADSA-N 1 0 441.579 3.763 50 10 IHCARO COc1cccc(C2=NC3(CC[NH2+]CC3)N[C@H](c3cc(Br)ccc3O)C2)c1 ZINC000065298131 569131994 /nfs/dbraw/zinc/13/19/94/569131994.db2.gz OQNKKIHUSVNUHF-IBGZPJMESA-N 1 0 430.346 3.767 50 10 biogenic IHCARO CCOc1cccc([C@H]2CC(c3ccc4c(c3)OCO4)=NC3(CC[NH+](CC)CC3)N2)c1O ZINC000065298422 569132037 /nfs/dbraw/zinc/13/20/37/569132037.db2.gz BJCCMKOFIXNJFF-HXUWFJFHSA-N 1 0 437.540 3.855 50 10 biogenic IHCARO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)cc1C ZINC000013008121 569306623 /nfs/dbraw/zinc/30/66/23/569306623.db2.gz IMOZUXZWXLFSSN-DEOSSOPVSA-N 1 0 434.584 3.578 50 10 IHCARO CN1CCc2cc([C@@H](CNS(=O)(=O)c3cc(Cl)ccc3Cl)[NH+](C)C)ccc21 ZINC000008800521 569476488 /nfs/dbraw/zinc/47/64/88/569476488.db2.gz BGMSKISCGJOSRM-GOSISDBHSA-N 1 0 428.385 3.567 50 10 IHCARO COc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c(O)c1 ZINC000012597603 524029545 /nfs/dbraw/zinc/02/95/45/524029545.db2.gz JSSPJPOBNFNROL-GOSISDBHSA-N 1 0 442.556 3.727 50 10 IHCARO Cc1cc(C(=O)NC[C@H]2CCC3(CC[NH+](Cc4c(O)ccc5ccccc54)CC3)O2)n(C)n1 ZINC000011783506 556351779 /nfs/dbraw/zinc/35/17/79/556351779.db2.gz PKLVBDDWSSHIHO-HXUWFJFHSA-N 1 0 448.567 3.531 50 10 IHCARO CCOc1cccc(C[NH+]2CCC3(C[C@@H]3C(=O)NCCc3cccc(OC)c3)CC2)c1O ZINC000011787530 556354141 /nfs/dbraw/zinc/35/41/41/556354141.db2.gz PYMPHJVJYGQNPM-JOCHJYFZSA-N 1 0 438.568 3.761 50 10 IHCARO COc1ccc(N2CC[NH+]([C@H]3CCCN(C(=O)c4ccccc4SC)C3)CC2)cc1 ZINC000055168531 556736931 /nfs/dbraw/zinc/73/69/31/556736931.db2.gz DLKOAGDECNTGER-FQEVSTJZSA-N 1 0 425.598 3.844 50 10 IHCARO O=C1CCCN1C[C@@H]([NH2+]Cc1ccc(N2CCOCC2)cc1)c1cccc(C(F)(F)F)c1 ZINC000057992851 556751215 /nfs/dbraw/zinc/75/12/15/556751215.db2.gz RSTWINWGIDQOEF-JOCHJYFZSA-N 1 0 447.501 3.995 50 10 IHCARO COc1ccc(CNC(=O)CC[C@@H]2CCC[N@H+](Cc3c(O)cccc3OC)C2)c(OC)c1 ZINC000012300982 524048280 /nfs/dbraw/zinc/04/82/80/524048280.db2.gz XGTHYVFIRAUWLX-SFHVURJKSA-N 1 0 442.556 3.727 50 10 IHCARO COc1ccc(Cl)cc1NC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CC[NH+](C)CC1 ZINC000022418608 524235655 /nfs/dbraw/zinc/23/56/55/524235655.db2.gz OBILHSGLPCEQQG-OAQYLSRUSA-N 1 0 445.995 3.525 50 10 IHCARO O=C(c1ccncc1)N1CC[NH+](Cc2c(O)ccc3cc(Br)ccc32)CC1 ZINC000012865817 526850807 /nfs/dbraw/zinc/85/08/07/526850807.db2.gz XXHPDPMSQGHAFF-UHFFFAOYSA-N 1 0 426.314 3.661 50 10 IHCARO O=C([C@H]1CCC[N@@H+](Cc2cc(Br)ccc2O)C1)N1CCc2ccccc2C1 ZINC000004483014 555996912 /nfs/dbraw/zinc/99/69/12/555996912.db2.gz LNXNZWGBUXBMKJ-SFHVURJKSA-N 1 0 429.358 3.952 50 10 IHCARO O=C([C@@H]1CCC[N@@H+](Cc2cc(Br)ccc2O)C1)N1CCc2ccccc2C1 ZINC000009933459 556316817 /nfs/dbraw/zinc/31/68/17/556316817.db2.gz LNXNZWGBUXBMKJ-GOSISDBHSA-N 1 0 429.358 3.952 50 10 IHCARO COc1ccc(O)c(C[N@@H+]2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1 ZINC000014966908 556465806 /nfs/dbraw/zinc/46/58/06/556465806.db2.gz IRXQGEBQBZSAKO-SFHVURJKSA-N 1 0 442.556 3.727 50 10 IHCARO COc1ccc(O)c(C[NH2+][C@H]2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cn3)C2)c1 ZINC000065257016 569123337 /nfs/dbraw/zinc/12/33/37/569123337.db2.gz ICKJMFVSYHJIFY-FQEVSTJZSA-N 1 0 436.487 3.556 50 10 IHCARO CN1CCc2cc([C@@H](CNC(=O)c3cc4ccccc4oc3=O)[NH+]3CCCCC3)ccc21 ZINC000013007743 569306435 /nfs/dbraw/zinc/30/64/35/569306435.db2.gz YINPEUXAGMBZJK-HSZRJFAPSA-N 1 0 431.536 3.742 50 10 IHCARO Cc1cccc(C)c1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009138462 132306622 /nfs/dbraw/zinc/30/66/22/132306622.db2.gz HOOWQSPWADVPBL-XMMPIXPASA-N 1 0 448.611 3.968 50 10 IHCARO O=S(=O)(Nc1ccccc1C[NH2+]Cc1ccc(N2CCOCC2)cc1)c1ccccc1 ZINC000097101471 556988370 /nfs/dbraw/zinc/98/83/70/556988370.db2.gz YZLREJNNNMYCTK-UHFFFAOYSA-N 1 0 437.565 3.614 50 10 IHCARO O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(N2CC[NH2+][C@@H](c3ccccc3)C2)nc1 ZINC000065256189 569123236 /nfs/dbraw/zinc/12/32/36/569123236.db2.gz KBGHLUHVVKWTPU-RUZDIDTESA-N 1 0 441.579 3.763 50 10 IHCARO Cc1sc2cc(C(=O)NCc3ccc(N4CCOCC4)cc3)[nH]c2c1C[NH+]1CCCC1 ZINC000096363756 569397770 /nfs/dbraw/zinc/39/77/70/569397770.db2.gz OSQVUSMFOOCKQU-UHFFFAOYSA-N 1 0 438.597 3.900 50 10 IHCARO Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCC1 ZINC000008964196 569491188 /nfs/dbraw/zinc/49/11/88/569491188.db2.gz JDYFVOLWVBDFKT-JOCHJYFZSA-N 1 0 440.975 3.533 50 10 IHCARO Cc1ccc(C)c(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c1 ZINC000009165253 132307499 /nfs/dbraw/zinc/30/74/99/132307499.db2.gz WYSLUJGBYUTZPP-VWLOTQADSA-N 1 0 448.611 3.968 50 10 IHCARO c1ccc(N2CCN([C@@H]3CCC[N@@H+](C4CCN(c5ccc6c(c5)OCO6)CC4)C3)CC2)cc1 ZINC000019958429 556954942 /nfs/dbraw/zinc/95/49/42/556954942.db2.gz PDMCNMZZOPDZBO-RUZDIDTESA-N 1 0 448.611 3.671 50 10 IHCARO COc1ccc(N2CC[NH+](C[C@H](O)COCCOc3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000017112908 569174121 /nfs/dbraw/zinc/17/41/21/569174121.db2.gz XJBBGUBDVLVFOW-QHCPKHFHSA-N 1 0 442.600 3.571 50 10 IHCARO CN1CCc2cc([C@H](CNC(=O)c3ccc(Br)o3)[NH+]3CCCCC3)ccc21 ZINC000013007754 569306420 /nfs/dbraw/zinc/30/64/20/569306420.db2.gz LXUAZDHUHFKTON-SFHVURJKSA-N 1 0 432.362 3.991 50 10 IHCARO COc1ccc(CC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)cc1OC ZINC000013007791 569306509 /nfs/dbraw/zinc/30/65/09/569306509.db2.gz URXPAMNUUCTGQW-QHCPKHFHSA-N 1 0 437.584 3.582 50 10 IHCARO Cc1cc(C(=O)C[N@@H+]2CCC[C@@H]2c2cccs2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000057903285 569442652 /nfs/dbraw/zinc/44/26/52/569442652.db2.gz PCHGUAAORRZIEH-HXUWFJFHSA-N 1 0 443.594 3.823 50 10 IHCARO Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c1C ZINC000009138449 132226991 /nfs/dbraw/zinc/22/69/91/132226991.db2.gz PTPLYYXMOWASLM-RUZDIDTESA-N 1 0 448.611 3.968 50 10 IHCARO Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c1C ZINC000009138447 132227000 /nfs/dbraw/zinc/22/70/00/132227000.db2.gz PTPLYYXMOWASLM-VWLOTQADSA-N 1 0 448.611 3.968 50 10 IHCARO Cc1cc(C)cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)c1 ZINC000009135517 132227391 /nfs/dbraw/zinc/22/73/91/132227391.db2.gz PUJGMNOSYXSTTA-DEOSSOPVSA-N 1 0 434.584 3.578 50 10 IHCARO Cc1cc(C)cc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c1 ZINC000009138108 132306631 /nfs/dbraw/zinc/30/66/31/132306631.db2.gz OODVGRIWABKVFG-RUZDIDTESA-N 1 0 448.611 3.968 50 10 IHCARO COC(=O)c1ccc(OC[C@H](O)C[N@H+](Cc2ccccc2O)C2CCCCC2)c(OC)c1 ZINC000012633155 522145113 /nfs/dbraw/zinc/14/51/13/522145113.db2.gz AVQKDGNGUDLESL-OAQYLSRUSA-N 1 0 443.540 3.762 50 10 IHCARO COc1ccc(N2CC[NH+](CCCNC(=O)COc3ccc4ccccc4c3)CC2)cc1 ZINC000009919809 536696366 /nfs/dbraw/zinc/69/63/66/536696366.db2.gz OBDOQRFMDYBERU-UHFFFAOYSA-N 1 0 433.552 3.556 50 10 IHCARO C[NH+](C)CCOC(=O)CCN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S ZINC000001800617 555717038 /nfs/dbraw/zinc/71/70/38/555717038.db2.gz FTSWRDOYDCGQTR-UVTDQMKNSA-N 1 0 433.382 3.690 50 10 IHCARO COc1ccc(C[NH2+][C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)cc1Cn1cncn1 ZINC000014970017 556466746 /nfs/dbraw/zinc/46/67/46/556466746.db2.gz NZUDVECNDXWOPM-HNNXBMFYSA-N 1 0 438.482 3.958 50 10 IHCARO COc1ccc(N2CCN(CCC[NH2+]Cc3cc(Cl)c4c(c3)OCCCO4)CC2)cc1 ZINC000015231506 556512994 /nfs/dbraw/zinc/51/29/94/556512994.db2.gz VEBJGUFZAVIZAF-UHFFFAOYSA-N 1 0 445.991 3.812 50 10 IHCARO CCOc1cccc(CN2CCC[C@H]([N@H+](C)CCc3ccc(OC)c(OC)c3)C2)c1O ZINC000019228396 556717374 /nfs/dbraw/zinc/71/73/74/556717374.db2.gz LXBWSJQTSGQHJU-NRFANRHFSA-N 1 0 428.573 3.947 50 10 IHCARO CCOc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc(OCC)c1OCC ZINC000017307026 557052731 /nfs/dbraw/zinc/05/27/31/557052731.db2.gz RVSKLYLCALFWFE-OAQYLSRUSA-N 1 0 443.588 3.981 50 10 IHCARO COc1ccc2ccc(O)c(C[N@@H+]3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2c1 ZINC000009781926 569567696 /nfs/dbraw/zinc/56/76/96/569567696.db2.gz ZJNYRKCLKSSTQV-UHFFFAOYSA-N 1 0 440.565 3.759 50 10 IHCARO COc1ccc(CNC(=O)CC[C@H]2CCC[N@H+](Cc3c(O)cccc3OC)C2)c(OC)c1 ZINC000012300984 524048407 /nfs/dbraw/zinc/04/84/07/524048407.db2.gz XGTHYVFIRAUWLX-GOSISDBHSA-N 1 0 442.556 3.727 50 10 IHCARO C[C@@]1(C2CC[NH+](Cc3cc(Cl)ccc3O)CC2)NC(=O)N(Cc2ccsc2)C1=O ZINC000012100278 525823403 /nfs/dbraw/zinc/82/34/03/525823403.db2.gz NOUOPLVNKAZHRZ-NRFANRHFSA-N 1 0 433.961 3.830 50 10 IHCARO COc1cccc(O)c1C[NH+]1CCC(Oc2ccc(C(=O)NCc3ccccn3)cc2)CC1 ZINC000012434896 526212928 /nfs/dbraw/zinc/21/29/28/526212928.db2.gz AMEPQLPNWAKKIT-UHFFFAOYSA-N 1 0 447.535 3.769 50 10 IHCARO CN1CCCc2cc([C@H](CNC(=O)c3cc4ccccc4oc3=O)[NH+]3CCCC3)ccc21 ZINC000013008245 536397439 /nfs/dbraw/zinc/39/74/39/536397439.db2.gz HWSZTWYQYKHPSQ-QHCPKHFHSA-N 1 0 431.536 3.742 50 10 IHCARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc6c(c5)OCO6)CC4)[C@H]3C=C12 ZINC000061991168 556763429 /nfs/dbraw/zinc/76/34/29/556763429.db2.gz OAWPLEHDQOICEY-HQIZDOKXSA-N 1 0 438.568 3.852 50 10 biogenic IHCARO FC(F)(F)c1cc(N2CCOCC2)ccc1C[NH2+]Cc1ccc(Br)nc1 ZINC000097143580 556992241 /nfs/dbraw/zinc/99/22/41/556992241.db2.gz RZLBPOCVRCWZOR-UHFFFAOYSA-N 1 0 430.268 3.989 50 10 IHCARO COc1ccc(C[NH2+][C@@H]2CCN(c3ccc(C(=O)Nc4cccc(F)c4)cn3)C2)c(O)c1 ZINC000065257027 569123344 /nfs/dbraw/zinc/12/33/44/569123344.db2.gz ADBRNRVQLAPSIL-HXUWFJFHSA-N 1 0 436.487 3.556 50 10 IHCARO CCc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1 ZINC000013008041 569306494 /nfs/dbraw/zinc/30/64/94/569306494.db2.gz XOOHYZFPMDINCR-DEOSSOPVSA-N 1 0 434.584 3.523 50 10 IHCARO COc1ccc(N2CC[NH+](C[C@H](O)COCCC34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000020347344 569361026 /nfs/dbraw/zinc/36/10/26/569361026.db2.gz PDVKXDWGAREKBA-YXPXJKJVSA-N 1 0 428.617 3.801 50 10 IHCARO CCc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)cc1 ZINC000009135655 132306443 /nfs/dbraw/zinc/30/64/43/132306443.db2.gz CHJBBKNZEBCEGR-XMMPIXPASA-N 1 0 434.584 3.523 50 10 IHCARO COc1ccc(N2CC[NH+]([C@@H]3CCCN(CC4=Cc5cccc(OC)c5OC4)C3)CC2)cc1 ZINC000022851660 524432681 /nfs/dbraw/zinc/43/26/81/524432681.db2.gz MJUUXLCCPKWKMO-XMMPIXPASA-N 1 0 449.595 3.766 50 10 IHCARO COc1cccc(C[NH+]2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c1O ZINC000012447921 525933743 /nfs/dbraw/zinc/93/37/43/525933743.db2.gz FVDCLGZDXWDIKB-UHFFFAOYSA-N 1 0 447.535 3.769 50 10 IHCARO O=C(C1CC[NH+](Cc2cc(Cl)ccc2O)CC1)N1CCN(c2ccccc2F)CC1 ZINC000012631151 526303255 /nfs/dbraw/zinc/30/32/55/526303255.db2.gz XHPPMHSOJRFBLL-UHFFFAOYSA-N 1 0 431.939 3.746 50 10 IHCARO COc1ccc(C[NH2+][C@@H]2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cn3)C2)c(O)c1 ZINC000065257013 569123414 /nfs/dbraw/zinc/12/34/14/569123414.db2.gz GFWTUBFBJAILBX-HXUWFJFHSA-N 1 0 436.487 3.556 50 10 IHCARO COCC[N@@H+](Cc1c([O-])ccc2c3c(c(=O)oc21)CCC3)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524731628 569126667 /nfs/dbraw/zinc/12/66/67/569126667.db2.gz FJEZVXIIWNTRHV-FDDCHVKYSA-N 1 0 440.584 3.700 50 10 biogenic IHCARO COc1ccc(C2=NC3(CC[NH2+]CC3)N[C@@H](c3cc(Br)ccc3O)C2)cc1 ZINC000065298111 569132005 /nfs/dbraw/zinc/13/20/05/569132005.db2.gz CIDUQCCPMLLPDO-LJQANCHMSA-N 1 0 430.346 3.767 50 10 biogenic IHCARO CCOC(=O)c1c(C[NH2+]C(C)C)n(C)c2c1-c1cc(Br)ccc1C(=O)C2=O ZINC000002074909 569177080 /nfs/dbraw/zinc/17/70/80/569177080.db2.gz CTUUBTBKLMYVCY-UHFFFAOYSA-N 1 0 433.302 3.508 50 10 IHCARO Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)cc1C ZINC000013008119 569306555 /nfs/dbraw/zinc/30/65/55/569306555.db2.gz IMOZUXZWXLFSSN-XMMPIXPASA-N 1 0 434.584 3.578 50 10 IHCARO COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCC1 ZINC000008799085 569476481 /nfs/dbraw/zinc/47/64/81/569476481.db2.gz HHCUPPSOKJSMIL-JOCHJYFZSA-N 1 0 443.613 3.501 50 10 IHCARO Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c(C)c1 ZINC000009165233 132307452 /nfs/dbraw/zinc/30/74/52/132307452.db2.gz XCEHUJCQZAUTEO-RUZDIDTESA-N 1 0 448.611 3.968 50 10 IHCARO Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000004330762 556339384 /nfs/dbraw/zinc/33/93/84/556339384.db2.gz KKDJQDCZGGYZTI-OAQYLSRUSA-N 1 0 428.964 3.606 50 10 IHCARO COC(=O)c1ccc([C@@H](c2cc3c(cc2O)OCO3)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000025702024 557222658 /nfs/dbraw/zinc/22/26/58/557222658.db2.gz SFBPFLBMORZMIT-VWLOTQADSA-N 1 0 446.503 3.819 50 10 IHCARO COc1cccc(C[NH2+][C@H]2CCN(c3ccc(C(=O)Nc4cccc(F)c4)cn3)C2)c1O ZINC000065257024 569123353 /nfs/dbraw/zinc/12/33/53/569123353.db2.gz ZWSKUMSOXOKQKT-FQEVSTJZSA-N 1 0 436.487 3.556 50 10 IHCARO Cc1cc(C)c(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)c(C)c1 ZINC000013008089 569306412 /nfs/dbraw/zinc/30/64/12/569306412.db2.gz MDQFDWSGDAMWOO-XMMPIXPASA-N 1 0 448.611 3.886 50 10 IHCARO Cc1ccc(C)c(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)c1 ZINC000013008133 569306541 /nfs/dbraw/zinc/30/65/41/569306541.db2.gz MIYIRZUCNWMSFH-DEOSSOPVSA-N 1 0 434.584 3.578 50 10 IHCARO OCCN1CC[NH+]([C@@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1 ZINC000019789787 569329286 /nfs/dbraw/zinc/32/92/86/569329286.db2.gz GFRXMINJBHBBBN-NRFANRHFSA-N 1 0 431.458 3.659 50 10 IHCARO CC(C)c1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCC2)cc1 ZINC000008964207 569491162 /nfs/dbraw/zinc/49/11/62/569491162.db2.gz XZPWBLLCQNDOLW-DEOSSOPVSA-N 1 0 434.584 3.694 50 10 IHCARO COc1cccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c1 ZINC000009137997 132227019 /nfs/dbraw/zinc/22/70/19/132227019.db2.gz VUJAKWYECSYVPG-RUZDIDTESA-N 1 0 437.584 3.800 50 10 IHCARO Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c1 ZINC000009138098 132306639 /nfs/dbraw/zinc/30/66/39/132306639.db2.gz KTPOWKPZOAPECZ-DEOSSOPVSA-N 1 0 434.584 3.659 50 10 IHCARO C[C@@H]1CCCN(c2cc(NCC[N@H+](C)CCO)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009641222 132324410 /nfs/dbraw/zinc/32/44/10/132324410.db2.gz ATLOQSNQWJCKSL-MRXNPFEDSA-N 1 0 434.540 3.612 50 10 IHCARO O=[N+]([O-])c1ccc([C@]2(O)C[N+](c3ccc(Br)cc3)=C3SCCCN32)cc1 ZINC000002083251 555738930 /nfs/dbraw/zinc/73/89/30/555738930.db2.gz JBSLUQIKROSKQN-GOSISDBHSA-N 1 0 435.323 3.528 50 10 IHCARO COc1ccc(S[C@@H]2C[C@@H](C(=O)NC(C)C)[N@H+](Cc3ccc(OC)cc3O)C2)cc1 ZINC000014889412 556456205 /nfs/dbraw/zinc/45/62/05/556456205.db2.gz CJOGJNJZAIWQGI-RTWAWAEBSA-N 1 0 430.570 3.669 50 10 IHCARO Cn1ncc2c1ncnc2N1CC[NH+](Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)CC1 ZINC000023616110 557368827 /nfs/dbraw/zinc/36/88/27/557368827.db2.gz HBJJOGYMEQCGBE-UHFFFAOYSA-N 1 0 436.604 3.986 50 10 IHCARO Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCC1 ZINC000008964164 569491130 /nfs/dbraw/zinc/49/11/30/569491130.db2.gz UJPKYZRYAINMCT-JOCHJYFZSA-N 1 0 440.975 3.533 50 10 IHCARO Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCCC1 ZINC000008964195 569491166 /nfs/dbraw/zinc/49/11/66/569491166.db2.gz JDYFVOLWVBDFKT-QFIPXVFZSA-N 1 0 440.975 3.533 50 10 IHCARO COc1cccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c1 ZINC000009138003 132226985 /nfs/dbraw/zinc/22/69/85/132226985.db2.gz VUJAKWYECSYVPG-VWLOTQADSA-N 1 0 437.584 3.800 50 10 IHCARO Cc1cccc(C)c1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCC1 ZINC000009135715 132306371 /nfs/dbraw/zinc/30/63/71/132306371.db2.gz ISUWZQHOERDYFG-HSZRJFAPSA-N 1 0 434.584 3.578 50 10 IHCARO CN(C)c1ccc([C@@H](CNC(=O)Cc2cccc3ccccc32)N2CC[NH+](C)CC2)cc1 ZINC000022589311 522242893 /nfs/dbraw/zinc/24/28/93/522242893.db2.gz DQTVRPIEYHHIOT-AREMUKBSSA-N 1 0 430.596 3.553 50 10 IHCARO COc1ccc(Cl)cc1NC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CC[NH+](C)CC1 ZINC000022418610 524236020 /nfs/dbraw/zinc/23/60/20/524236020.db2.gz OBILHSGLPCEQQG-NRFANRHFSA-N 1 0 445.995 3.525 50 10 IHCARO CN1CCCc2cc([C@H](CNC(=O)COc3ccccc3F)[NH+]3CCCCC3)ccc21 ZINC000009137977 536397214 /nfs/dbraw/zinc/39/72/14/536397214.db2.gz PTKAQRRDGQHDHP-QHCPKHFHSA-N 1 0 425.548 3.930 50 10 IHCARO COc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009137992 537090616 /nfs/dbraw/zinc/09/06/16/537090616.db2.gz VLILQGSNVMUPDR-HSZRJFAPSA-N 1 0 437.584 3.800 50 10 IHCARO COc1ccc(N2CC[NH+]([C@@H]3CCCN(C(=O)c4ccccc4SC)C3)CC2)cc1 ZINC000055168529 556737018 /nfs/dbraw/zinc/73/70/18/556737018.db2.gz DLKOAGDECNTGER-HXUWFJFHSA-N 1 0 425.598 3.844 50 10 IHCARO COc1ccc(N2CC[NH+]([C@H]3CCCN(Cc4cccn4-c4cccnc4)C3)CC2)cc1 ZINC000096449029 557200220 /nfs/dbraw/zinc/20/02/20/557200220.db2.gz JVJLUKSUWOGKJJ-DEOSSOPVSA-N 1 0 431.584 3.668 50 10 IHCARO COc1ccc(C[NH2+][C@H]2CCN(c3ccc(C(=O)Nc4cccc(F)c4)cn3)C2)c(O)c1 ZINC000065257028 569123322 /nfs/dbraw/zinc/12/33/22/569123322.db2.gz ADBRNRVQLAPSIL-FQEVSTJZSA-N 1 0 436.487 3.556 50 10 IHCARO COc1cccc([C@H]2CC(c3ccc(Br)cc3)=NC3(CC[NH2+]CC3)N2)c1O ZINC000065298226 569132047 /nfs/dbraw/zinc/13/20/47/569132047.db2.gz QDVDIMONCXVGRQ-GOSISDBHSA-N 1 0 430.346 3.767 50 10 biogenic IHCARO COc1ccccc1OCC(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009137995 132226954 /nfs/dbraw/zinc/22/69/54/132226954.db2.gz VLILQGSNVMUPDR-QHCPKHFHSA-N 1 0 437.584 3.800 50 10 IHCARO Cc1cccc(C)c1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009138459 132306647 /nfs/dbraw/zinc/30/66/47/132306647.db2.gz HOOWQSPWADVPBL-DEOSSOPVSA-N 1 0 448.611 3.968 50 10 IHCARO CN1CCCc2cc([C@H](CNC(=O)c3c(F)cccc3Cl)N3CC[NH+](C)CC3)ccc21 ZINC000022734771 523918442 /nfs/dbraw/zinc/91/84/42/523918442.db2.gz GDAGRKVQEZVRBN-QFIPXVFZSA-N 1 0 444.982 3.580 50 10 IHCARO O=C(CN1CC[NH+](Cc2cc3c(cc2O)CCC3)CC1)Nc1ccccc1C(F)(F)F ZINC000022384852 526773411 /nfs/dbraw/zinc/77/34/11/526773411.db2.gz ACSBWAZKYIQVIV-UHFFFAOYSA-N 1 0 433.474 3.656 50 10 IHCARO O=C(CN1CC[NH+](Cc2c(O)ccc3ccncc32)CC1)Nc1ccccc1C(F)(F)F ZINC000022789993 526773507 /nfs/dbraw/zinc/77/35/07/526773507.db2.gz FQUSRPXBTDQOKE-UHFFFAOYSA-N 1 0 444.457 3.716 50 10 IHCARO Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1Cl ZINC000004330800 556339409 /nfs/dbraw/zinc/33/94/09/556339409.db2.gz WDDKCPJQIKMDII-OAQYLSRUSA-N 1 0 428.964 3.606 50 10 IHCARO COc1ccc(O)c(C[N@@H+]2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1 ZINC000014966912 556465768 /nfs/dbraw/zinc/46/57/68/556465768.db2.gz IRXQGEBQBZSAKO-GOSISDBHSA-N 1 0 442.556 3.727 50 10 IHCARO Cc1ccc(C)c(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)c1 ZINC000013008131 569306584 /nfs/dbraw/zinc/30/65/84/569306584.db2.gz MIYIRZUCNWMSFH-XMMPIXPASA-N 1 0 434.584 3.578 50 10 IHCARO COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1 ZINC000008801613 569476451 /nfs/dbraw/zinc/47/64/51/569476451.db2.gz DUMKHFDUTSPFMO-JOCHJYFZSA-N 1 0 443.613 3.501 50 10 IHCARO Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCC2)cc1Cl ZINC000008964192 569491164 /nfs/dbraw/zinc/49/11/64/569491164.db2.gz RLMBWURXWJSWOF-JOCHJYFZSA-N 1 0 440.975 3.533 50 10 IHCARO CCc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1 ZINC000009138381 132306597 /nfs/dbraw/zinc/30/65/97/132306597.db2.gz JZQLVVUTLAKJMC-VWLOTQADSA-N 1 0 448.611 3.913 50 10 IHCARO CCn1c2ccccc2c2nnc(NCCC[NH+]3CCN(c4ccc(OC)cc4)CC3)nc21 ZINC000009405484 132314958 /nfs/dbraw/zinc/31/49/58/132314958.db2.gz GHTPFVSVYKKBQU-UHFFFAOYSA-N 1 0 445.571 3.632 50 10 IHCARO C[C@H]1C[C@H](C)CN(c2cc(NCC[N@H+](C)CCO)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009641437 132324352 /nfs/dbraw/zinc/32/43/52/132324352.db2.gz STRQQDBSPDDDDU-IRXDYDNUSA-N 1 0 448.567 3.858 50 10 IHCARO CCOc1cccc(C[NH+]2CCC3(C[C@H]3C(=O)NCCc3ccccc3OC)CC2)c1O ZINC000014889122 556456264 /nfs/dbraw/zinc/45/62/64/556456264.db2.gz FSGMIOGQLYEBDN-NRFANRHFSA-N 1 0 438.568 3.761 50 10 IHCARO COCC(=O)N(CC(C)C)C[C@@H]1C[N@H+](Cc2ccccc2O)C[C@@H]1c1cccc(OC)c1 ZINC000034740322 568824507 /nfs/dbraw/zinc/82/45/07/568824507.db2.gz XTFDACXCSJXCCZ-LADGPHEKSA-N 1 0 440.584 3.747 50 10 IHCARO COCC[N@@H+](Cc1c([O-])ccc2c(C)c(C)c(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524729131 568903547 /nfs/dbraw/zinc/90/35/47/568903547.db2.gz FGBIXBWMQSNIMN-SIKLNZKXSA-N 1 0 428.573 3.828 50 10 biogenic IHCARO Cc1cc(C)cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c1 ZINC000009138105 132306693 /nfs/dbraw/zinc/30/66/93/132306693.db2.gz OODVGRIWABKVFG-VWLOTQADSA-N 1 0 448.611 3.968 50 10 IHCARO COCCN1C(=O)/C(=C\c2cc(C)n(-c3cc[nH+]cc3)c2C)C(=O)N(c2ccccc2)C1=O ZINC000009493442 536852523 /nfs/dbraw/zinc/85/25/23/536852523.db2.gz HOJPKDLZGJSNMG-CJLVFECKSA-N 1 0 444.491 3.514 50 10 IHCARO Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000004330754 556339519 /nfs/dbraw/zinc/33/95/19/556339519.db2.gz KKDJQDCZGGYZTI-NRFANRHFSA-N 1 0 428.964 3.606 50 10 IHCARO COc1cccc(C[NH2+][C@@H]2CCN(c3ccc(C(=O)Nc4cccc(F)c4)cn3)C2)c1O ZINC000065257023 569123308 /nfs/dbraw/zinc/12/33/08/569123308.db2.gz ZWSKUMSOXOKQKT-HXUWFJFHSA-N 1 0 436.487 3.556 50 10 IHCARO CN1CCCc2cc([C@@H](CNC(=O)COc3ccc(F)cc3)[NH+]3CCCCC3)ccc21 ZINC000009137984 132227043 /nfs/dbraw/zinc/22/70/43/132227043.db2.gz ZSJDLNUNRATIFG-XMMPIXPASA-N 1 0 425.548 3.930 50 10 IHCARO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)cc1C ZINC000009135760 132227613 /nfs/dbraw/zinc/22/76/13/132227613.db2.gz PHGHRISWRRBOJY-DEOSSOPVSA-N 1 0 434.584 3.578 50 10 IHCARO C[C@@H]1C[C@H](C)CN(c2cc(NCC[N@H+](C)CCO)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009641433 132324391 /nfs/dbraw/zinc/32/43/91/132324391.db2.gz STRQQDBSPDDDDU-CALCHBBNSA-N 1 0 448.567 3.858 50 10 IHCARO COc1ccc(N2CC[NH+](CCCNC(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 ZINC000012553862 524422739 /nfs/dbraw/zinc/42/27/39/524422739.db2.gz CEQWSHYCCHYBEO-UHFFFAOYSA-N 1 0 436.383 3.873 50 10 IHCARO COCCN1C(=O)/C(=C/c2cc(C)n(-c3cc[nH+]cc3)c2C)C(=O)N(c2ccccc2)C1=O ZINC000004108031 536853726 /nfs/dbraw/zinc/85/37/26/536853726.db2.gz HOJPKDLZGJSNMG-JWGURIENSA-N 1 0 444.491 3.514 50 10 IHCARO CCOc1cccc(C[NH+]2CCC3(C[C@H]3C(=O)NCCc3cccc(OC)c3)CC2)c1O ZINC000011787531 556354213 /nfs/dbraw/zinc/35/42/13/556354213.db2.gz PYMPHJVJYGQNPM-QFIPXVFZSA-N 1 0 438.568 3.761 50 10 IHCARO CCOc1cccc(C[NH+]2CCC3(C[C@@H]3C(=O)NCCc3ccccc3OC)CC2)c1O ZINC000014889120 556456216 /nfs/dbraw/zinc/45/62/16/556456216.db2.gz FSGMIOGQLYEBDN-OAQYLSRUSA-N 1 0 438.568 3.761 50 10 IHCARO O=C(C1CC[NH+](Cc2cc(Cl)ccc2O)CC1)N1CCN(Cc2ccccc2)CC1 ZINC000000819224 557261176 /nfs/dbraw/zinc/26/11/76/557261176.db2.gz OPKYLRNAMYLNOA-UHFFFAOYSA-N 1 0 427.976 3.602 50 10 IHCARO Oc1ccccc1C[N@H+](C[C@H](O)COc1ccc(Br)cc1)C[C@@H]1CCCO1 ZINC000009493298 569540686 /nfs/dbraw/zinc/54/06/86/569540686.db2.gz QZJLBKZWIMPBMG-ICSRJNTNSA-N 1 0 436.346 3.576 50 10 IHCARO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1 ZINC000009138069 132306676 /nfs/dbraw/zinc/30/66/76/132306676.db2.gz WUTRWXIQSVTLDK-DEOSSOPVSA-N 1 0 434.584 3.659 50 10 IHCARO COc1ccc(N2CCN(C(=O)c3ccc(SCC[NH+]4CCCCC4)nc3)CC2)cc1 ZINC000021663488 524419659 /nfs/dbraw/zinc/41/96/59/524419659.db2.gz FVLKLLZWJOBUDZ-UHFFFAOYSA-N 1 0 440.613 3.631 50 10 IHCARO Oc1ccccc1C[N@H+](C[C@@H](O)COc1ccc(Br)cc1)C[C@H]1CCCO1 ZINC000239402683 526371259 /nfs/dbraw/zinc/37/12/59/526371259.db2.gz QZJLBKZWIMPBMG-UYAOXDASSA-N 1 0 436.346 3.576 50 10 IHCARO CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3cccc(Cl)c3)[NH+]3CCCC3)ccc21 ZINC000009135513 536397294 /nfs/dbraw/zinc/39/72/94/536397294.db2.gz XEVMRLABVBANQO-QFIPXVFZSA-N 1 0 440.975 3.614 50 10 IHCARO CN(CC(=O)NC1CC[NH+](Cc2ccccc2)CC1)Cc1ccc(N2CCCCC2)cc1 ZINC000014095411 556367214 /nfs/dbraw/zinc/36/72/14/556367214.db2.gz ZSAYJGXPBAQMHL-UHFFFAOYSA-N 1 0 434.628 3.890 50 10 IHCARO CCOc1cccc(CN2CCC[C@@H]([N@H+](C)CCc3ccc(OC)c(OC)c3)C2)c1O ZINC000019228394 556717297 /nfs/dbraw/zinc/71/72/97/556717297.db2.gz LXBWSJQTSGQHJU-OAQYLSRUSA-N 1 0 428.573 3.947 50 10 IHCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3cc(C)nc4c(C)cccc34)CC2)cc1 ZINC000033252843 556893539 /nfs/dbraw/zinc/89/35/39/556893539.db2.gz FMWRTFSEBYZAPE-UHFFFAOYSA-N 1 0 432.568 3.802 50 10 IHCARO COc1ccc(O)c(C[NH2+][C@@H]2CCN(c3ccc(C(=O)Nc4cccc(F)c4)cn3)C2)c1 ZINC000049421013 557107434 /nfs/dbraw/zinc/10/74/34/557107434.db2.gz ACXLWGRVIMGAMC-HXUWFJFHSA-N 1 0 436.487 3.556 50 10 IHCARO COc1ccc(C[NH2+][C@H]2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cn3)C2)c(O)c1 ZINC000065257014 569123306 /nfs/dbraw/zinc/12/33/06/569123306.db2.gz GFWTUBFBJAILBX-FQEVSTJZSA-N 1 0 436.487 3.556 50 10 IHCARO COCC[N@@H+](Cc1cc2c(C)cc(=O)oc2c(C)c1[O-])C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524730656 569126039 /nfs/dbraw/zinc/12/60/39/569126039.db2.gz RLIITQGLILXDSN-SIKLNZKXSA-N 1 0 428.573 3.828 50 10 biogenic IHCARO Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c1 ZINC000009138101 132306591 /nfs/dbraw/zinc/30/65/91/132306591.db2.gz KTPOWKPZOAPECZ-XMMPIXPASA-N 1 0 434.584 3.659 50 10 IHCARO O=[N+]([O-])c1ccc([C@@]2(O)C[N+](c3ccc(Br)cc3)=C3SCCCN32)cc1 ZINC000002083249 555738938 /nfs/dbraw/zinc/73/89/38/555738938.db2.gz JBSLUQIKROSKQN-SFHVURJKSA-N 1 0 435.323 3.528 50 10 IHCARO O=C1CCCN1C[C@H]([NH2+]Cc1ccc(N2CCOCC2)cc1)c1cccc(C(F)(F)F)c1 ZINC000057992853 556751182 /nfs/dbraw/zinc/75/11/82/556751182.db2.gz RSTWINWGIDQOEF-QFIPXVFZSA-N 1 0 447.501 3.995 50 10 IHCARO CCOc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc(OCC)c1OCC ZINC000017307030 557052858 /nfs/dbraw/zinc/05/28/58/557052858.db2.gz RVSKLYLCALFWFE-NRFANRHFSA-N 1 0 443.588 3.981 50 10 IHCARO COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1 ZINC000008801612 569476437 /nfs/dbraw/zinc/47/64/37/569476437.db2.gz DUMKHFDUTSPFMO-QFIPXVFZSA-N 1 0 443.613 3.501 50 10 IHCARO COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCC1 ZINC000008799083 569476447 /nfs/dbraw/zinc/47/64/47/569476447.db2.gz HHCUPPSOKJSMIL-QFIPXVFZSA-N 1 0 443.613 3.501 50 10 IHCARO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCC2)cc1Cl ZINC000008964191 569491186 /nfs/dbraw/zinc/49/11/86/569491186.db2.gz RLMBWURXWJSWOF-QFIPXVFZSA-N 1 0 440.975 3.533 50 10 IHCARO CCc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)cc1 ZINC000009135653 132306222 /nfs/dbraw/zinc/30/62/22/132306222.db2.gz CHJBBKNZEBCEGR-DEOSSOPVSA-N 1 0 434.584 3.523 50 10 IHCARO CCc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1 ZINC000009138383 132306687 /nfs/dbraw/zinc/30/66/87/132306687.db2.gz JZQLVVUTLAKJMC-RUZDIDTESA-N 1 0 448.611 3.913 50 10 IHCARO Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009165198 132307568 /nfs/dbraw/zinc/30/75/68/132307568.db2.gz LQKRDQTVQSJNOI-DEOSSOPVSA-N 1 0 434.584 3.659 50 10 IHCARO CC[NH+]1CCN(c2ccc(NC(=O)CN(C)Cc3ccc(N4CCCCC4)cc3)cc2)CC1 ZINC000009604532 132323315 /nfs/dbraw/zinc/32/33/15/132323315.db2.gz LTZKKCFDMKXHQL-UHFFFAOYSA-N 1 0 449.643 3.889 50 10 IHCARO C[C@@H]1C[C@@H](C)CN(c2cc(NCC[N@H+](C)CCO)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009641442 132324418 /nfs/dbraw/zinc/32/44/18/132324418.db2.gz STRQQDBSPDDDDU-IAGOWNOFSA-N 1 0 448.567 3.858 50 10 IHCARO COc1ccc(CNC(=O)CC[C@H]2CCC[N@H+](Cc3cccc(OC)c3O)C2)c(OC)c1 ZINC000012464065 524048299 /nfs/dbraw/zinc/04/82/99/524048299.db2.gz YHVOZPGTDJZOAK-GOSISDBHSA-N 1 0 442.556 3.727 50 10 IHCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3csc4c3CCCCC4)CC2)cc1 ZINC000006803894 536696461 /nfs/dbraw/zinc/69/64/61/536696461.db2.gz HIHJNRRLPYJCOK-UHFFFAOYSA-N 1 0 427.614 3.968 50 10 IHCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3cc4ccccc4cc3OC)CC2)cc1 ZINC000009919428 536696785 /nfs/dbraw/zinc/69/67/85/536696785.db2.gz ZFVAQYWCSFMSBZ-UHFFFAOYSA-N 1 0 433.552 3.799 50 10 IHCARO COc1ccc(C[NH2+][C@H](C)c2cnn(-c3ccc(F)cc3F)c2C)cc1Cn1cncn1 ZINC000014970021 556466706 /nfs/dbraw/zinc/46/67/06/556466706.db2.gz NZUDVECNDXWOPM-OAHLLOKOSA-N 1 0 438.482 3.958 50 10 IHCARO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)c(C)c1 ZINC000013008125 569306581 /nfs/dbraw/zinc/30/65/81/569306581.db2.gz TXWPNWIGCKTEOK-DEOSSOPVSA-N 1 0 434.584 3.578 50 10 IHCARO Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1C ZINC000009165220 132307565 /nfs/dbraw/zinc/30/75/65/132307565.db2.gz BJWGKEUZBBINPA-RUZDIDTESA-N 1 0 448.611 3.968 50 10 IHCARO CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(O)c(C[NH+]3CCN(C)CC3)c21 ZINC000022917758 521393984 /nfs/dbraw/zinc/39/39/84/521393984.db2.gz JJIHTANZKRUJHZ-UHFFFAOYSA-N 1 0 437.540 3.577 50 10 IHCARO COc1cc2c(cc1OC)CN(C(=O)C[N@H+](C)Cc1ccc(N3CCCCC3)cc1)CC2 ZINC000015571635 556535678 /nfs/dbraw/zinc/53/56/78/556535678.db2.gz KRMAAWOHTPRROC-UHFFFAOYSA-N 1 0 437.584 3.711 50 10 IHCARO c1ccc(N2CCN([C@H]3CCC[N@@H+](C4CCN(c5ccc6c(c5)OCO6)CC4)C3)CC2)cc1 ZINC000019958433 556954987 /nfs/dbraw/zinc/95/49/87/556954987.db2.gz PDMCNMZZOPDZBO-VWLOTQADSA-N 1 0 448.611 3.671 50 10 IHCARO COc1cccc(/C=C/C(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)c1OC ZINC000020114413 563023772 /nfs/dbraw/zinc/02/37/72/563023772.db2.gz MUOITKHXCGBFTG-DHZHZOJOSA-N 1 0 446.551 3.964 50 10 IHCARO Cc1cc2[nH]c(C(=O)NCc3ccc(N4CCOCC4)cc3)c(C[NH+]3CCCC3)c2s1 ZINC000065138908 569110671 /nfs/dbraw/zinc/11/06/71/569110671.db2.gz HFSDAIWUKXMPMP-UHFFFAOYSA-N 1 0 438.597 3.900 50 10 IHCARO CCN(C)C(=O)c1cccc(C(=O)N[C@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)c1 ZINC000089960830 569169091 /nfs/dbraw/zinc/16/90/91/569169091.db2.gz UAGJEJDVRXQIGC-FQEVSTJZSA-N 1 0 429.948 3.532 50 10 IHCARO Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)c1C ZINC000013008082 569306428 /nfs/dbraw/zinc/30/64/28/569306428.db2.gz HPIRAEQFPWGXMP-DEOSSOPVSA-N 1 0 434.584 3.578 50 10 IHCARO Cc1cc(C)cc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)c1 ZINC000013007894 569306449 /nfs/dbraw/zinc/30/64/49/569306449.db2.gz IPUJSNVXAXKCOD-XMMPIXPASA-N 1 0 434.584 3.578 50 10 IHCARO COc1ccc(N2CCN([C@H](CNC(=O)OCc3ccccc3)c3cccnc3)CC2)cc1 ZINC000056896175 569427421 /nfs/dbraw/zinc/42/74/21/569427421.db2.gz PYMQVSZDRPEGEW-RUZDIDTESA-N 1 0 446.551 3.880 50 10 IHCARO Cc1ccc(C)c(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)c1 ZINC000009135772 132306400 /nfs/dbraw/zinc/30/64/00/132306400.db2.gz ZBALCNLFOWGXGW-DEOSSOPVSA-N 1 0 434.584 3.578 50 10 IHCARO COc1ccc(N2CC[NH+](C[C@H](O)COC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000009469854 132318774 /nfs/dbraw/zinc/31/87/74/132318774.db2.gz RSQBHLLOPQJJHC-VWLOTQADSA-N 1 0 432.564 3.984 50 10 IHCARO CN1CCCc2cc([C@H](CNC(=O)C(=O)NC3CCCCCC3)[NH+]3CCCCC3)ccc21 ZINC000009138371 536397301 /nfs/dbraw/zinc/39/73/01/536397301.db2.gz MQJBVCROJNLJAA-DEOSSOPVSA-N 1 0 440.632 3.551 50 10 IHCARO O=C(NCc1ccc(N2CCOCC2)cc1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000044910865 556680719 /nfs/dbraw/zinc/68/07/19/556680719.db2.gz RLGBIBNKQSUTBW-UHFFFAOYSA-N 1 0 427.976 3.705 50 10 IHCARO CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CC[NH2+]CC(C)(C)C)OCO2 ZINC000072315658 557333339 /nfs/dbraw/zinc/33/33/39/557333339.db2.gz RVJIQAYFTOPTKK-UHFFFAOYSA-N 1 0 442.589 3.595 50 10 IHCARO CCC(=O)Nc1cc2nc(C)ccc2c(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000065135964 569110861 /nfs/dbraw/zinc/11/08/61/569110861.db2.gz UEYHMRTYSKAQSX-UHFFFAOYSA-N 1 0 445.567 3.574 50 10 IHCARO CCc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)cc1 ZINC000013008044 569306395 /nfs/dbraw/zinc/30/63/95/569306395.db2.gz UDGZIUJNDDJEML-XMMPIXPASA-N 1 0 434.584 3.523 50 10 IHCARO Cc1cc(C(=O)C[N@@H+]2CCC[C@H]2c2cccs2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000057903287 569442648 /nfs/dbraw/zinc/44/26/48/569442648.db2.gz PCHGUAAORRZIEH-FQEVSTJZSA-N 1 0 443.594 3.823 50 10 IHCARO