smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NC(=O)CSc2nnc3c4cc(Br)ccc4n(C)c3n2)cc1[N+](=O)[O-] ZINC000020407190 525086381 /nfs/dbraw/zinc/08/63/81/525086381.db2.gz LMINLHCIRDKFNJ-UHFFFAOYSA-N 0 0 487.339 4.226 10 5 JIBERN CCCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC ZINC000013544781 717108675 /nfs/dbraw/zinc/10/86/75/717108675.db2.gz RBFSPQDASPEAID-FQEVSTJZSA-O 0 0 482.575 4.222 10 5 JIBERN COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[N+]1([O-])CCOCC1 ZINC000504133855 717182718 /nfs/dbraw/zinc/18/27/18/717182718.db2.gz FIKOGZWCACSBHA-UHFFFAOYSA-N 0 0 462.909 4.288 10 5 JIBERN C[C@@H](Sc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003295925 194270349 /nfs/dbraw/zinc/27/03/49/194270349.db2.gz AKRPRFUJNQYRSG-OAHLLOKOSA-N 0 0 486.513 4.061 10 5 JIBERN Cc1nc(NC(=O)c2nnn(-c3ccc(F)cc3)c2C)sc1Cc1ccc([N+](=O)[O-])cc1 ZINC000036640036 526995282 /nfs/dbraw/zinc/99/52/82/526995282.db2.gz YCVQJKRELOHARY-UHFFFAOYSA-N 0 0 452.471 4.231 10 5 JIBERN COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CCC(C)(C)OC=O)CCC(C)(C)O4 ZINC000071294596 569696355 /nfs/dbraw/zinc/69/63/55/569696355.db2.gz FKNCBEGGZXHDGG-UHFFFAOYSA-N 0 0 456.491 4.354 10 5 biogenic JIBERN CCCc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cnc2cc(-c3ccccc3)nn21 ZINC000035709967 569707701 /nfs/dbraw/zinc/70/77/01/569707701.db2.gz SDUWFDDYPDTPQQ-UHFFFAOYSA-N 0 0 470.533 4.219 10 5 JIBERN COC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O ZINC000001128982 194037954 /nfs/dbraw/zinc/03/79/54/194037954.db2.gz IPULVLIYYVRJHX-LPKQHDGYSA-N 0 0 465.487 4.196 10 5 JIBERN Cc1nc2ccccc2c2c(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c3ccccc3n21 ZINC000003305513 194274557 /nfs/dbraw/zinc/27/45/57/194274557.db2.gz SSPQDJRIRSHADY-UHFFFAOYSA-N 0 0 458.543 4.452 10 5 JIBERN CCOC(=O)C1=C(C)N(CC)C(=S)N[C@@H]1c1cccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000033611633 520476309 /nfs/dbraw/zinc/47/63/09/520476309.db2.gz WBVPHIXMSGXBEV-OAQYLSRUSA-N 0 0 482.562 4.244 10 5 JIBERN COc1cc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000016046341 521944063 /nfs/dbraw/zinc/94/40/63/521944063.db2.gz KICZRVDEEVZWNG-IBBQAADRSA-N 0 0 483.546 4.398 10 5 JIBERN N#CNc1nc(N)c(-c2nc3ccccc3s2)c(CCCC(=O)Nc2cccc([N+](=O)[O-])c2)n1 ZINC000048553940 569846603 /nfs/dbraw/zinc/84/66/03/569846603.db2.gz MNESMBDROXCGAK-UHFFFAOYSA-N 0 0 474.506 4.098 10 5 JIBERN COC(=O)[C@H](C)N1C(=O)S/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O ZINC000001128979 194038039 /nfs/dbraw/zinc/03/80/39/194038039.db2.gz IPULVLIYYVRJHX-GNKPEBMXSA-N 0 0 465.487 4.196 10 5 JIBERN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1 ZINC000003185423 194235866 /nfs/dbraw/zinc/23/58/66/194235866.db2.gz GQEJGGOJSKJACB-UHFFFAOYSA-N 0 0 466.406 4.025 10 5 JIBERN CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1([O-])CC1CC1)[C@H]2O5 ZINC000605692893 717185374 /nfs/dbraw/zinc/18/53/74/717185374.db2.gz UHSWHHMBOWNLKN-RXTPPGAOSA-N 0 0 483.649 4.426 10 5 JIBERN CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1([O-])CC1CC1)[C@H]2O5 ZINC000616451386 717187731 /nfs/dbraw/zinc/18/77/31/717187731.db2.gz MUZKVHMCJZJVFF-FBMLMBFHSA-O 0 0 484.657 4.318 10 5 JIBERN CCOC(=O)C1=C(C)N(CC)C(=S)N[C@H]1c1cccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000033611634 520476783 /nfs/dbraw/zinc/47/67/83/520476783.db2.gz WBVPHIXMSGXBEV-NRFANRHFSA-N 0 0 482.562 4.244 10 5 JIBERN COCCOc1nc(-c2cccs2)n(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000037385178 569786124 /nfs/dbraw/zinc/78/61/24/569786124.db2.gz XIWGCMLLMBFRDU-UHFFFAOYSA-N 0 0 465.491 4.182 10 5 JIBERN O=C(COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(Br)cc1 ZINC000020095297 526946025 /nfs/dbraw/zinc/94/60/25/526946025.db2.gz LZWQDJRXGQUVQK-BAEXCKCRSA-N 0 0 499.317 4.155 10 5 JIBERN CCCN(CC(=O)N1CCn2cccc2[C@@H]1c1ccccc1F)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000034854218 569667285 /nfs/dbraw/zinc/66/72/85/569667285.db2.gz ZWVZJRXCZXXCBZ-VWLOTQADSA-N 0 0 478.524 4.328 10 5 JIBERN C[C@H](Sc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003295923 194270302 /nfs/dbraw/zinc/27/03/02/194270302.db2.gz AKRPRFUJNQYRSG-HNNXBMFYSA-N 0 0 486.513 4.061 10 5 JIBERN COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[N+]1([O-])CCOCC1 ZINC000575436864 717184297 /nfs/dbraw/zinc/18/42/97/717184297.db2.gz UPRBZWYTFAVTJS-UHFFFAOYSA-N 0 0 463.917 4.180 10 5 JIBERN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1c(F)cccc1Cl ZINC000102921084 130392244 /nfs/dbraw/zinc/39/22/44/130392244.db2.gz ODVQCWOHTDYCDR-QUPMIFSKSA-N 0 0 496.926 4.016 10 5 JIBERN CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1([O-])CC1CC1)[C@H]2O5 ZINC000605692892 717185662 /nfs/dbraw/zinc/18/56/62/717185662.db2.gz UHSWHHMBOWNLKN-PZEBXLIESA-N 0 0 483.649 4.426 10 5 JIBERN CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1([O-])CC1CC1)[C@H]2O5 ZINC000616451387 717187750 /nfs/dbraw/zinc/18/77/50/717187750.db2.gz MUZKVHMCJZJVFF-PZEBXLIESA-O 0 0 484.657 4.318 10 5 JIBERN CCCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1cc(C)cc(C)c1 ZINC000009222394 194607337 /nfs/dbraw/zinc/60/73/37/194607337.db2.gz FYLSPBYRUDTHBI-QCWLDUFUSA-N 0 0 486.572 4.374 10 5 JIBERN Cc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)c4ccc(F)cc4)c([N+](=O)[O-])c3)[C@H](C)C2)c1 ZINC000003020370 194208527 /nfs/dbraw/zinc/20/85/27/194208527.db2.gz DNLVEHKPYIJVHM-GOSISDBHSA-N 0 0 497.548 4.226 10 5 JIBERN COC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2ccc(Cc3ccc([N+](=O)[O-])cc3)cc12 ZINC000008952280 554835810 /nfs/dbraw/zinc/83/58/10/554835810.db2.gz XZCAHVKIKHPJGP-UHFFFAOYSA-N 0 0 459.414 4.364 10 5 JIBERN O=C(c1ccc([N+](=O)[O-])cc1)N1CCCN(c2nc3ccccc3c3nnc(-c4ccccc4)n32)CC1 ZINC000037554788 569794929 /nfs/dbraw/zinc/79/49/29/569794929.db2.gz GEBWGNGKWVKJJL-UHFFFAOYSA-N 0 0 493.527 4.205 10 5 JIBERN O=C(CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc(C(F)(F)F)c1 ZINC000001106510 194025588 /nfs/dbraw/zinc/02/55/88/194025588.db2.gz TVSRJVLEBNDNST-OVCLIPMQSA-N 0 0 451.382 4.289 10 5 JIBERN CCOc1cc(/C=C2\NC(=O)N(CC)C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000059315975 195397588 /nfs/dbraw/zinc/39/75/88/195397588.db2.gz MLRGLJAUGIMGME-YVLHZVERSA-N 0 0 490.310 4.248 10 5 JIBERN CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N+]1([O-])CC1CC1)[C@H]2O5 ZINC000065735023 521773151 /nfs/dbraw/zinc/77/31/51/521773151.db2.gz UHSWHHMBOWNLKN-APCSTLHCSA-N 0 0 483.649 4.426 10 5 in-vitro JIBERN CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N+]1([O-])CC1CC1)[C@H]2O5 ZINC000065735025 521773301 /nfs/dbraw/zinc/77/33/01/521773301.db2.gz UHSWHHMBOWNLKN-TUCALPPZSA-N 0 0 483.649 4.426 10 5 in-vitro JIBERN O=C(COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(Br)cc1 ZINC000020095299 526945824 /nfs/dbraw/zinc/94/58/24/526945824.db2.gz LZWQDJRXGQUVQK-ZVLVQXPOSA-N 0 0 499.317 4.155 10 5 JIBERN COC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2ccc(Cc3ccc([N+](=O)[O-])cc3)cc12 ZINC000015227685 555887605 /nfs/dbraw/zinc/88/76/05/555887605.db2.gz QVXJYQOISIYSAU-UHFFFAOYSA-N 0 0 459.414 4.364 10 5 JIBERN COC(=O)C1=C(C)NC(C)=C(c2nc(CN(C)Cc3ccccc3)no2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000596753 553711101 /nfs/dbraw/zinc/71/11/01/553711101.db2.gz HHVCXSOKQHQGFB-XMMPIXPASA-N 0 0 489.532 4.175 10 5 investigational JIBERN O=c1c2cn[nH]c2nc(SCc2cccc([N+](=O)[O-])c2)n1-c1ccccc1Br ZINC000020663918 195197078 /nfs/dbraw/zinc/19/70/78/195197078.db2.gz FKPGKSKWKRMTGM-UHFFFAOYSA-N 0 0 458.297 4.072 10 5 JIBERN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1ccc2ccccc2c1 ZINC000103001246 130447035 /nfs/dbraw/zinc/44/70/35/130447035.db2.gz XSZGCACDLDWQBM-GKPLWNPISA-N 0 0 494.551 4.376 10 5 JIBERN Cc1ccc([N+](=O)[O-])c(NC(=O)C(=O)Cc2nc3ccccc3nc2C(=O)Nc2ccccc2C)c1C ZINC000033780348 569634650 /nfs/dbraw/zinc/63/46/50/569634650.db2.gz ZGKGNCIQEBYGRQ-UHFFFAOYSA-N 0 0 497.511 4.466 10 5 JIBERN CCCN(CC(=O)N1CCn2cccc2[C@H]1c1ccccc1F)C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000034854221 569667263 /nfs/dbraw/zinc/66/72/63/569667263.db2.gz ZWVZJRXCZXXCBZ-RUZDIDTESA-N 0 0 478.524 4.328 10 5 JIBERN CC(=O)Nc1ccc(C(=O)n2c3c(s/c2=N\c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCCC3)cc1 ZINC000004531364 554478011 /nfs/dbraw/zinc/47/80/11/554478011.db2.gz IJEXEFNWPGVBFE-GYHWCHFESA-N 0 0 481.490 4.124 10 5 JIBERN CC(C)N(CC(=O)N1CCn2cccc2[C@@H]1c1cccc(F)c1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000035471216 519635813 /nfs/dbraw/zinc/63/58/13/519635813.db2.gz XPFKZHGNJKLYRE-DEOSSOPVSA-N 0 0 464.497 4.018 10 5 JIBERN CC(C)N(CC(=O)N1CCn2cccc2[C@H]1c1cccc(F)c1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000035471219 519635927 /nfs/dbraw/zinc/63/59/27/519635927.db2.gz XPFKZHGNJKLYRE-XMMPIXPASA-N 0 0 464.497 4.018 10 5 JIBERN Cc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)c4ccc(F)cc4)c([N+](=O)[O-])c3)[C@@H](C)C2)c1 ZINC000003020368 194208564 /nfs/dbraw/zinc/20/85/64/194208564.db2.gz DNLVEHKPYIJVHM-SFHVURJKSA-N 0 0 497.548 4.226 10 5 JIBERN CCCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1cccc(Cl)c1 ZINC000009222290 194607070 /nfs/dbraw/zinc/60/70/70/194607070.db2.gz SEWNJQIDQISUHQ-BYNJWEBRSA-N 0 0 492.963 4.411 10 5 JIBERN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1cccc(Cl)c1 ZINC000009222277 194607100 /nfs/dbraw/zinc/60/71/00/194607100.db2.gz JAAABCQAUWEYSW-BYNJWEBRSA-N 0 0 492.963 4.329 10 5 JIBERN CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccc([N+](=O)[O-])cc21 ZINC000022064628 555868661 /nfs/dbraw/zinc/86/86/61/555868661.db2.gz VYIGESZPYCCIHE-UHFFFAOYSA-N 0 0 461.382 4.013 10 5 in-vitro JIBERN