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+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000223239362 569904577 /nfs/dbraw/zinc/90/45/77/569904577.db2.gz OZAOJBCLAJBTIF-FGZHOGPDSA-N 1 0 450.568 3.705 40 5 JHBBRO CCOC(=O)C1=C(C)NC(=[NH2+])N[C@H]1c1cc(OCC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000408731571 570029215 /nfs/dbraw/zinc/02/92/15/570029215.db2.gz NSPGBVYOOGSFBB-NRFANRHFSA-N 1 0 454.483 3.578 40 5 JHBBRO C[NH+](C)CCCNc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328963469 570179546 /nfs/dbraw/zinc/17/95/46/570179546.db2.gz BOKNMDVLCVSMKV-UHFFFAOYSA-N 1 0 490.486 3.770 40 5 JHBBRO COC(=O)c1cc(C(=O)OC)cc(-c2ccc(C[NH2+]CCNc3ccc([N+](=O)[O-])cc3)o2)c1 ZINC000022108527 555875603 /nfs/dbraw/zinc/87/56/03/555875603.db2.gz FIIGOUGCTOPKLX-UHFFFAOYSA-N 1 0 453.451 3.630 40 5 JHBBRO CCOc1ccc(NC(=O)C[C@H]([NH2+]CCCCC[NH+](C(C)C)C(C)C)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000065090338 521071562 /nfs/dbraw/zinc/07/15/62/521071562.db2.gz MYWXZYYCGMYAHM-FQEVSTJZSA-N 1 0 466.579 3.654 40 5 JHBBRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000008898288 554788709 /nfs/dbraw/zinc/78/87/09/554788709.db2.gz RFPPUBPLYSBOOY-UHFFFAOYSA-N 1 0 496.637 3.854 40 5 JHBBRO Cc1c(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC[NH+](C)C)n2)cccc1[N+](=O)[O-] ZINC000329068015 570183692 /nfs/dbraw/zinc/18/36/92/570183692.db2.gz YMJZMGBBKQNXDS-UHFFFAOYSA-N 1 0 476.459 3.820 40 5 JHBBRO O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000020154373 555674150 /nfs/dbraw/zinc/67/41/50/555674150.db2.gz WFQSAMYUVVJECW-JXMROGBWSA-N 1 0 463.450 3.825 40 5 JHBBRO C[NH+]1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1 ZINC000108109962 569858639 /nfs/dbraw/zinc/85/86/39/569858639.db2.gz JWZZKVNKBSGAAB-UHFFFAOYSA-N 1 0 465.535 3.733 40 5 JHBBRO CCOC(=O)C1=C(C)NC(=[NH2+])N[C@@H]1c1cc(OCC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000408731574 570029275 /nfs/dbraw/zinc/02/92/75/570029275.db2.gz NSPGBVYOOGSFBB-OAQYLSRUSA-N 1 0 454.483 3.578 40 5 JHBBRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000223239060 569904559 /nfs/dbraw/zinc/90/45/59/569904559.db2.gz BKBYMSJZYCUXEA-FCHUYYIVSA-N 1 0 450.568 3.705 40 5 JHBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCC(=O)NC(C)(C)C ZINC000016322875 556135443 /nfs/dbraw/zinc/13/54/43/556135443.db2.gz XMTXJTFOSKCRRN-UHFFFAOYSA-N 1 0 464.950 3.752 40 5 JHBBRO COc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)o1 ZINC000223288159 569906322 /nfs/dbraw/zinc/90/63/22/569906322.db2.gz TVQWNKQAZSVRQG-FGZHOGPDSA-N 1 0 467.551 3.793 40 5 JHBBRO O=C1c2cc(Br)cc([N+](=O)[O-])c2OCC1(CN1CCCCC1)C[NH+]1CCCCC1 ZINC000019144117 556331987 /nfs/dbraw/zinc/33/19/87/556331987.db2.gz GYMNVYNRTBATBC-UHFFFAOYSA-N 1 0 466.376 3.891 40 5 JHBBRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1 ZINC000057315893 569597397 /nfs/dbraw/zinc/59/73/97/569597397.db2.gz NKHMDSSOTUNNTF-UHFFFAOYSA-N 1 0 464.478 3.646 40 5 JHBBRO COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)o1 ZINC000223288332 569906298 /nfs/dbraw/zinc/90/62/98/569906298.db2.gz TVQWNKQAZSVRQG-VXKWHMMOSA-N 1 0 467.551 3.793 40 5 JHBBRO O=C1c2cccc3cccc(c32)C(=O)N1CC1CC[NH+](C[C@@H](O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000033532217 527127403 /nfs/dbraw/zinc/12/74/03/527127403.db2.gz FMINODWDDJRDNL-HSZRJFAPSA-N 1 0 459.502 3.790 40 5 JHBBRO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1 ZINC000008831736 554723653 /nfs/dbraw/zinc/72/36/53/554723653.db2.gz XCHBNQYKZCGMBP-UHFFFAOYSA-N 1 0 465.535 3.733 40 5 JHBBRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000223239309 569904535 /nfs/dbraw/zinc/90/45/35/569904535.db2.gz OZAOJBCLAJBTIF-FCHUYYIVSA-N 1 0 450.568 3.705 40 5 JHBBRO CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000020154354 555673905 /nfs/dbraw/zinc/67/39/05/555673905.db2.gz VYKIRFNSNZMCLS-UHFFFAOYSA-N 1 0 463.332 3.563 40 5 JHBBRO CC1=C[C@@H](C[NH+]2CCN(CCO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000035442691 560079731 /nfs/dbraw/zinc/07/97/31/560079731.db2.gz XSJDIULODSAWCU-FIXSFTCYSA-N 1 0 483.613 3.652 40 5 biogenic,in-vitro JHBBRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000223239259 569904561 /nfs/dbraw/zinc/90/45/61/569904561.db2.gz OZAOJBCLAJBTIF-YADHBBJMSA-N 1 0 450.568 3.705 40 5 JHBBRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000223239001 569904570 /nfs/dbraw/zinc/90/45/70/569904570.db2.gz BKBYMSJZYCUXEA-YADHBBJMSA-N 1 0 450.568 3.705 40 5 JHBBRO COc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC[NH+](C)C)n2)c([N+](=O)[O-])c1 ZINC000328956530 570179218 /nfs/dbraw/zinc/17/92/18/570179218.db2.gz AGTXMGFIDYKWPE-UHFFFAOYSA-N 1 0 492.458 3.520 40 5 JHBBRO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1 ZINC000014271832 555767930 /nfs/dbraw/zinc/76/79/30/555767930.db2.gz RXPNLSLYZFVZJZ-UHFFFAOYSA-N 1 0 465.535 3.733 40 5 JHBBRO O=C1c2cccc3cccc(c32)C(=O)N1CC1CC[NH+](C[C@H](O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000033532216 527126812 /nfs/dbraw/zinc/12/68/12/527126812.db2.gz FMINODWDDJRDNL-QHCPKHFHSA-N 1 0 459.502 3.790 40 5 JHBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108217 555875330 /nfs/dbraw/zinc/87/53/30/555875330.db2.gz PFEONXKQWVHEBZ-UHFFFAOYSA-N 1 0 489.536 3.668 40 5 JHBBRO CC(C)CC[NH+](CCOC(=O)c1ccc([N+](=O)[O-])cc1)CCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004933875 519652233 /nfs/dbraw/zinc/65/22/33/519652233.db2.gz HBVHCUMEHRUNMG-UHFFFAOYSA-N 1 0 473.482 3.865 40 5 JHBBRO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000016681632 556151174 /nfs/dbraw/zinc/15/11/74/556151174.db2.gz ZHDYAKUQFDMJNV-UHFFFAOYSA-N 1 0 460.918 3.819 40 5 JHBBRO C[NH+](C)CCCNc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329015324 570181818 /nfs/dbraw/zinc/18/18/18/570181818.db2.gz NACICPAQGQUVGV-UHFFFAOYSA-N 1 0 490.486 3.770 40 5 JHBBRO CC(=O)Oc1cc2ccc3c4cc(OC(C)=O)c(OC(C)=O)cc4c[n+](C)c3c2cc1OC(C)=O ZINC000001731087 194132543 /nfs/dbraw/zinc/13/25/43/194132543.db2.gz FNEAZNAMEJZRMT-UHFFFAOYSA-N 1 0 476.461 3.672 40 5 JHBBRO O=C1C[C@@H]2OCC=C3C[N+]4(Cc5ccc([N+](=O)[O-])cc5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 ZINC000009033459 554867690 /nfs/dbraw/zinc/86/76/90/554867690.db2.gz DQSHVYJZUYBCIX-IRXQSMARSA-N 1 0 470.549 3.716 40 5 JHBBRO C[NH+]1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 ZINC000035145502 569675821 /nfs/dbraw/zinc/67/58/21/569675821.db2.gz DSINESHXAVXWEK-UHFFFAOYSA-N 1 0 465.535 3.733 40 5 JHBBRO COc1ccc(OC[C@@H](O)C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CCOCC2)c(C(C)(C)C)c1 ZINC000226071420 570035863 /nfs/dbraw/zinc/03/58/63/570035863.db2.gz RYIWWWZJZOWVPD-NRFANRHFSA-N 1 0 459.563 3.688 40 5 JHBBRO CCCC[NH+](CCOC(=O)c1ccc([N+](=O)[O-])cc1)CCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004900627 520528501 /nfs/dbraw/zinc/52/85/01/520528501.db2.gz CMSFYVBZYCOCRI-UHFFFAOYSA-N 1 0 459.455 3.619 40 5 JHBBRO COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)o1 ZINC000223288212 569906340 /nfs/dbraw/zinc/90/63/40/569906340.db2.gz TVQWNKQAZSVRQG-YADHBBJMSA-N 1 0 467.551 3.793 40 5 JHBBRO CC[NH+](CC)CCOC(=O)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1 ZINC000020608607 195182074 /nfs/dbraw/zinc/18/20/74/195182074.db2.gz GOBMZODKXDXDQN-UHFFFAOYSA-N 1 0 487.494 3.864 40 5 JHBBRO COc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)o1 ZINC000223288275 569906328 /nfs/dbraw/zinc/90/63/28/569906328.db2.gz TVQWNKQAZSVRQG-FCHUYYIVSA-N 1 0 467.551 3.793 40 5 JHBBRO COc1ccc(OC[C@H](O)C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CCOCC2)c(C(C)(C)C)c1 ZINC000226071431 570035834 /nfs/dbraw/zinc/03/58/34/570035834.db2.gz RYIWWWZJZOWVPD-OAQYLSRUSA-N 1 0 459.563 3.688 40 5 JHBBRO C[NH+](C)CCNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329071226 570183952 /nfs/dbraw/zinc/18/39/52/570183952.db2.gz ZNVCCGCCQMIOIA-UHFFFAOYSA-N 1 0 480.422 3.650 40 5 JHBBRO C[C@H]1CC[C@H](C)[NH+]1[C@@H]1CCCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C1 ZINC000040149309 569818897 /nfs/dbraw/zinc/81/88/97/569818897.db2.gz XZYJFTCOIUPDHU-GBESFXJTSA-N 1 0 450.605 3.611 40 5 JHBBRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000223239200 569904581 /nfs/dbraw/zinc/90/45/81/569904581.db2.gz OZAOJBCLAJBTIF-VXKWHMMOSA-N 1 0 450.568 3.705 40 5 JHBBRO C[NH+](C)CCNc1nc(Nc2ccc(F)cc2[N+](=O)[O-])cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329050093 570183034 /nfs/dbraw/zinc/18/30/34/570183034.db2.gz USWMYVHMJIPHHI-UHFFFAOYSA-N 1 0 480.422 3.650 40 5 JHBBRO C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O ZINC000008653373 522399843 /nfs/dbraw/zinc/39/98/43/522399843.db2.gz PBCZSGKMGDDXIJ-NONLTZJKSA-N 1 0 482.540 3.845 40 5 JHBBRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1 ZINC000021595762 195318207 /nfs/dbraw/zinc/31/82/07/195318207.db2.gz FPMDMNOPGLGVAZ-UHFFFAOYSA-N 1 0 464.478 3.646 40 5 JHBBRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000223238943 569904574 /nfs/dbraw/zinc/90/45/74/569904574.db2.gz BKBYMSJZYCUXEA-VXKWHMMOSA-N 1 0 450.568 3.705 40 5 JHBBRO C[NH+](C)CCCNc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328970749 570179931 /nfs/dbraw/zinc/17/99/31/570179931.db2.gz DLXUZPJDMXIYJI-UHFFFAOYSA-N 1 0 490.486 3.770 40 5 JHBBRO Cc1ccc(S(=O)(=O)Oc2ccc3sc4c(CO)ccc(NCC[NH+](C)C)c4c(=O)c3c2)cc1 ZINC000005487777 525625868 /nfs/dbraw/zinc/62/58/68/525625868.db2.gz LJIVEEFMOICGHP-UHFFFAOYSA-N 1 0 498.626 3.957 40 5 JHBBRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000223239115 569904555 /nfs/dbraw/zinc/90/45/55/569904555.db2.gz BKBYMSJZYCUXEA-FGZHOGPDSA-N 1 0 450.568 3.705 40 5 JHBBRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1 ZINC000057315668 569597119 /nfs/dbraw/zinc/59/71/19/569597119.db2.gz JFLAOFOQSCHNTQ-UHFFFAOYSA-N 1 0 495.580 3.622 40 5 JHBBRO CCOc1ccc(NC(=O)C[C@@H]([NH2+]CCCCC[NH+](C(C)C)C(C)C)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000065090339 569660743 /nfs/dbraw/zinc/66/07/43/569660743.db2.gz MYWXZYYCGMYAHM-HXUWFJFHSA-N 1 0 466.579 3.654 40 5 JHBBRO O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)c1cc(I)ccc1Cl ZINC000020154247 555673803 /nfs/dbraw/zinc/67/38/03/555673803.db2.gz RMRMJXPOWMHXOO-UHFFFAOYSA-N 1 0 486.697 3.515 40 5 JHBBRO