smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000014277075 553509956 /nfs/dbraw/zinc/50/99/56/553509956.db2.gz CTFQVDKJCDBPCJ-UHFFFAOYSA-N 1 1 510.019 4.697 40 5 KJBBMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2Cl)CC1 ZINC000016681580 553572080 /nfs/dbraw/zinc/57/20/80/553572080.db2.gz ZLUHYRAYEOGSOM-UHFFFAOYSA-N 1 1 514.007 4.777 40 5 KJBBMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2Cl)CC1 ZINC000016681581 553572020 /nfs/dbraw/zinc/57/20/20/553572020.db2.gz UDCBIYLZRNGASZ-UHFFFAOYSA-N 1 1 514.007 4.777 40 5 KJBBMO CC1=C(C(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c3ccccc3nc2N1 ZINC000022832951 553755764 /nfs/dbraw/zinc/75/57/64/553755764.db2.gz IAAPLGCZBFFNSW-HHHXNRCGSA-N 1 1 508.582 4.578 40 5 KJBBMO CC1=C(C(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)n2c3ccccc3nc2N1 ZINC000022832956 553755816 /nfs/dbraw/zinc/75/58/16/553755816.db2.gz IAAPLGCZBFFNSW-MHZLTWQESA-N 1 1 508.582 4.578 40 5 KJBBMO CC[NH+]1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1 ZINC000033638831 553965801 /nfs/dbraw/zinc/96/58/01/553965801.db2.gz LBGCZCZJGMGLDN-UHFFFAOYSA-N 1 1 514.007 4.777 40 5 KJBBMO COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)C[N@@H+](C)Cc2ccccc2)[C@H]1c1cc([N+](=O)[O-])ccc1F ZINC000040454298 554286335 /nfs/dbraw/zinc/28/63/35/554286335.db2.gz MUNSLZPCNUVWCH-SANMLTNESA-N 1 1 539.604 4.843 40 5 in-man KJBBMO COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)C[N@@H+](C)Cc2ccccc2)[C@@H]1c1cc([N+](=O)[O-])ccc1F ZINC000040454300 554286346 /nfs/dbraw/zinc/28/63/46/554286346.db2.gz MUNSLZPCNUVWCH-AREMUKBSSA-N 1 1 539.604 4.843 40 5 in-man KJBBMO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000059331816 554391537 /nfs/dbraw/zinc/39/15/37/554391537.db2.gz PYKXZKQJXWFQAA-UHFFFAOYSA-N 1 1 531.082 4.507 40 5 KJBBMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccccc1[N+](=O)[O-] ZINC000059559015 554407137 /nfs/dbraw/zinc/40/71/37/554407137.db2.gz RUNALJOSUYGYKR-UHFFFAOYSA-N 1 1 510.019 4.697 40 5 KJBBMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000059559242 554407165 /nfs/dbraw/zinc/40/71/65/554407165.db2.gz UMVRYHRZYQBZQI-UHFFFAOYSA-N 1 1 503.578 4.909 40 5 KJBBMO COc1ccc(Cl)cc1N(CC(=O)NCc1ccccc1-n1cc[nH+]c1C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000059924386 554475281 /nfs/dbraw/zinc/47/52/81/554475281.db2.gz ZXWGGJVURKHPHT-UHFFFAOYSA-N 1 1 584.054 4.571 40 5 KJBBMO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000101215775 554682023 /nfs/dbraw/zinc/68/20/23/554682023.db2.gz HTCKUKOGUPVAMA-UHFFFAOYSA-N 1 1 534.576 4.967 40 5 KJBBMO COc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000101216450 554683717 /nfs/dbraw/zinc/68/37/17/554683717.db2.gz VNMKJTSDFNUBTP-UHFFFAOYSA-N 1 1 534.576 4.967 40 5 KJBBMO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000101216617 554684209 /nfs/dbraw/zinc/68/42/09/554684209.db2.gz IOOIEYDRUNZCIK-UHFFFAOYSA-N 1 1 534.576 4.967 40 5 KJBBMO COc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-] ZINC000105318131 571400552 /nfs/dbraw/zinc/40/05/52/571400552.db2.gz XILDHMFXGFATTK-UHFFFAOYSA-N 1 1 540.045 4.706 40 5 KJBBMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000105318217 571400754 /nfs/dbraw/zinc/40/07/54/571400754.db2.gz KTIKPYBLNWZUAE-UHFFFAOYSA-N 1 1 595.125 4.534 40 5 KJBBMO CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1[N+](=O)[O-] ZINC000105318281 571400625 /nfs/dbraw/zinc/40/06/25/571400625.db2.gz CCZSZOYWDSVIBO-UHFFFAOYSA-N 1 1 537.617 4.582 40 5 KJBBMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000105318360 571400834 /nfs/dbraw/zinc/40/08/34/571400834.db2.gz PXSRUBKBNADJDT-UHFFFAOYSA-N 1 1 562.671 4.783 40 5 KJBBMO COc1ccc(N(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000106020032 571410754 /nfs/dbraw/zinc/41/07/54/571410754.db2.gz CDYHXAIMYXUZOC-UHFFFAOYSA-N 1 1 630.723 4.741 40 5 KJBBMO O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000109072223 571428329 /nfs/dbraw/zinc/42/83/29/571428329.db2.gz HPWBDSPHQWLGHT-UHFFFAOYSA-N 1 1 570.671 4.724 40 5 KJBBMO O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000109072229 571428318 /nfs/dbraw/zinc/42/83/18/571428318.db2.gz KCQIYDPNQMTBGT-UHFFFAOYSA-N 1 1 570.671 4.724 40 5 KJBBMO O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000109072251 571428345 /nfs/dbraw/zinc/42/83/45/571428345.db2.gz CKGYQCQOJCSXGH-UHFFFAOYSA-N 1 1 570.671 4.724 40 5 KJBBMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000112230531 571434145 /nfs/dbraw/zinc/43/41/45/571434145.db2.gz NBMKWPLSUSUPKX-UHFFFAOYSA-N 1 1 536.032 4.659 40 5 KJBBMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000112241321 571435175 /nfs/dbraw/zinc/43/51/75/571435175.db2.gz IAAGVPOCIDOEMB-UHFFFAOYSA-N 1 1 595.125 4.534 40 5 KJBBMO COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(-n2cc[nH+]c2C)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000140065060 571454674 /nfs/dbraw/zinc/45/46/74/571454674.db2.gz VVLCTGIQGNGRCJ-UHFFFAOYSA-N 1 1 584.054 4.571 40 5 KJBBMO COCCN(C[C@@H]1CCC[N@H+]2CCCC[C@H]12)C(=O)COc1ccc2c3ccnc4c3n(c2c1)c(=O)c1c4ccc(OC)c1OC ZINC000524732124 1066469335 /nfs/dbraw/zinc/46/93/35/1066469335.db2.gz YNUWKVUMUNAHLU-WXVAWEFUSA-N 1 1 612.727 4.727 40 5 KJBBMO COc1ccc2c3nccc4c5ccc(OCC(=O)N(C)C[C@@H]6CCC[N@H+]7CCCC[C@H]67)cc5n(c43)c(=O)c2c1OC ZINC000524732250 1066469316 /nfs/dbraw/zinc/46/93/16/1066469316.db2.gz VPYZPUCQLQGXCR-NBGIEHNGSA-N 1 1 568.674 4.711 40 5 KJBBMO CN(C[C@@H]1CCC[N@H+]2CCCC[C@H]12)C(=O)COc1ccc2c3ccnc4c3n(c2c1)c(=O)c1ccccc14 ZINC000604404198 1066480667 /nfs/dbraw/zinc/48/06/67/1066480667.db2.gz KZVNIZTVCOCYDS-RXFWQSSRSA-N 1 1 508.622 4.694 40 5 KJBBMO COCCN(C[C@@H]1CCC[N@H+]2CCCC[C@H]12)C(=O)COc1ccc2c3ccnc4c3n(c2c1)c(=O)c1ccccc14 ZINC000604406065 1066480690 /nfs/dbraw/zinc/48/06/90/1066480690.db2.gz ZUXXAQYJZMRICR-RBISFHTESA-N 1 1 552.675 4.710 40 5 KJBBMO