smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCCCCCCCOCCO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000100035302 717141942 /nfs/dbraw/zinc/14/19/42/717141942.db2.gz JEDOWFKCTFSDKX-UHFFFAOYSA-O 0 1 452.637 6.324 10 30 JKEEMN CCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000100043753 717142379 /nfs/dbraw/zinc/14/23/79/717142379.db2.gz WOWKCDPMCYGSCW-HSZRJFAPSA-O 0 1 468.636 5.559 10 30 JKEEMN CCN(CC)S(=O)(=O)c1ccc([N-][NH+]=C(C)c2ccc3c(c2)Nc2ccccc2S3)nc1 ZINC000059347549 195397875 /nfs/dbraw/zinc/39/78/75/195397875.db2.gz SZKKLYYYNCCNJR-QQXSKIMKSA-N 0 1 467.620 5.156 10 30 JKEEMN COc1ccc(/N=C2/S/C(=C/c3cc(Br)cc(Cl)c3O)C(=O)N2C)cc1 ZINC000033294005 523466819 /nfs/dbraw/zinc/46/68/19/523466819.db2.gz XPUHYKWNQHWVQK-FNGWJHHRSA-N 0 1 453.745 5.051 10 30 JKEEMN C=CC/N=C(/SCC(=O)c1ccc([N+](=O)[O-])cc1)N(CCc1ccccc1)Cc1ccccc1 ZINC000020160808 555676989 /nfs/dbraw/zinc/67/69/89/555676989.db2.gz ZYFXQFRVKDVUTM-BYYHNAKLSA-N 0 1 473.598 5.798 10 30 JKEEMN CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O[P@](=O)([O-])OCC[N+](C)(C)C ZINC000113367153 717149040 /nfs/dbraw/zinc/14/90/40/717149040.db2.gz OAHJYVHIPQHKQG-QHCPKHFHSA-O 0 1 496.646 5.212 10 30 JKEEMN CCCCCCCCCCCCCCCCOC[C@@H](C)O[P@](=O)([O-])OCC[N+](C)(C)C ZINC000100035362 717141868 /nfs/dbraw/zinc/14/18/68/717141868.db2.gz WZGROTBWUYUNAI-XMMPIXPASA-O 0 1 466.664 6.713 10 30 JKEEMN CCCCCCCCCCCCCCCCO[C@H](COC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000100035238 717142023 /nfs/dbraw/zinc/14/20/23/717142023.db2.gz XZNYGPGGDKOPIH-RUZDIDTESA-O 0 1 496.690 6.339 10 30 JKEEMN CCCCCCCCCCCCCCC[C@@H]1OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)O1 ZINC000043598098 520006303 /nfs/dbraw/zinc/00/63/03/520006303.db2.gz BNPIZQMQRQGCAL-BJKOFHAPSA-O 0 1 480.647 6.049 10 30 JKEEMN NC(=CC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1 ZINC000022008444 526800294 /nfs/dbraw/zinc/80/02/94/526800294.db2.gz IVYLNCUETJNNJU-DNJOKGOWSA-N 0 1 460.621 5.955 10 30 JKEEMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020248047 555742472 /nfs/dbraw/zinc/74/24/72/555742472.db2.gz KDADDZQSBITSGX-NRFANRHFSA-N 0 1 498.413 5.405 10 30 JKEEMN Oc1c(Br)cc(Cl)cc1/C=N/c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1 ZINC000003113129 194227047 /nfs/dbraw/zinc/22/70/47/194227047.db2.gz MQWGPDNZZMWWHK-YCPBAFNGSA-N 0 1 496.575 7.674 10 30 JKEEMN O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000100439669 569761272 /nfs/dbraw/zinc/76/12/72/569761272.db2.gz QDOLEKHYRPPHEC-LCPUNJGISA-N 0 1 468.387 5.240 10 30 JKEEMN C=CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036346708 569770567 /nfs/dbraw/zinc/77/05/67/569770567.db2.gz TWISJSZYNBNHRE-HSZRJFAPSA-N 0 1 471.548 5.025 10 30 JKEEMN C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036346707 569770669 /nfs/dbraw/zinc/77/06/69/569770669.db2.gz TWISJSZYNBNHRE-QHCPKHFHSA-N 0 1 471.548 5.025 10 30 JKEEMN CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[NH3+])OC ZINC000059269782 195396699 /nfs/dbraw/zinc/39/66/99/195396699.db2.gz QSZUQLUMBUSQNJ-DEOSSOPVSA-N 0 1 481.655 6.372 10 30 JKEEMN CCOc1cc(C=NN=c2[nH]c3ccccc3s2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000033429177 520647618 /nfs/dbraw/zinc/64/76/18/520647618.db2.gz BROPHTOLGLEYLS-OYKKKHCWSA-N 0 1 462.487 5.268 10 30 JKEEMN CCOc1ccc(N=C2SC(CC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(OCC)cc2)cc1 ZINC000009705034 520859010 /nfs/dbraw/zinc/85/90/10/520859010.db2.gz KDLRKDPRHRKRSE-CJVWEIDBSA-N 0 1 492.572 6.032 10 30 JKEEMN Cc1cc(O)cc(O)c1C=Nc1ccc(-c2nc3ccc(N=Cc4c(C)cc(O)cc4O)cc3[nH]2)cc1 ZINC000017201724 556240395 /nfs/dbraw/zinc/24/03/95/556240395.db2.gz LNUWLPHDMXIVDH-WCZMLVOGSA-N 0 1 492.535 6.170 10 30 JKEEMN O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000100439673 569761239 /nfs/dbraw/zinc/76/12/39/569761239.db2.gz QDOLEKHYRPPHEC-GOBJLOIFSA-N 0 1 468.387 5.240 10 30 JKEEMN O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000100439682 569761266 /nfs/dbraw/zinc/76/12/66/569761266.db2.gz QPLTVTJDBPWAJS-NHFXJNLRSA-N 0 1 492.280 6.639 10 30 JKEEMN CCCCCCCCCCCCCCCCO[C@@H](COC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000100035243 717141798 /nfs/dbraw/zinc/14/17/98/717141798.db2.gz XZNYGPGGDKOPIH-VWLOTQADSA-O 0 1 496.690 6.339 10 30 JKEEMN CCCCCCCCCCCCCCCCOC[C@@H](CO)O[P@](=O)([O-])OCC[N+](C)(C)C ZINC000100035285 717141963 /nfs/dbraw/zinc/14/19/63/717141963.db2.gz ZWCOPPRFZZTDQH-XMMPIXPASA-O 0 1 482.663 5.685 10 30 JKEEMN CCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000100043757 717142394 /nfs/dbraw/zinc/14/23/94/717142394.db2.gz WOWKCDPMCYGSCW-QHCPKHFHSA-O 0 1 468.636 5.559 10 30 JKEEMN C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc21 ZINC000004016544 194369950 /nfs/dbraw/zinc/36/99/50/194369950.db2.gz NAQJXLPSNGAHHM-PRUVNFMMSA-N 0 1 462.977 5.691 10 30 JKEEMN CCCCCCCCCCCCCCC[C@@H]1OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)O1 ZINC000043598092 520006232 /nfs/dbraw/zinc/00/62/32/520006232.db2.gz BNPIZQMQRQGCAL-DNQXCXABSA-O 0 1 480.647 6.049 10 30 JKEEMN Cc1cc([O-])c(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c2c1C(=O)/C(=C/c1cccs1)O2 ZINC000041585246 525315885 /nfs/dbraw/zinc/31/58/85/525315885.db2.gz CUGANIPEOJMCCG-HMAPJEAMSA-N 0 1 466.990 5.354 10 30 JKEEMN Cc1cc(OCC(=O)ONC(=N)c2ccc(OCc3ccccc3Cl)cc2)cc(C)c1Cl ZINC000020352303 555780341 /nfs/dbraw/zinc/78/03/41/555780341.db2.gz MKUDRBAOFUBNEV-UHFFFAOYSA-N 0 1 473.356 5.432 10 30 JKEEMN CCCCCCCCCCCCCCCCOC[C@H](C)O[P@](=O)([O-])OCC[N+](C)(C)C ZINC000100035366 717141967 /nfs/dbraw/zinc/14/19/67/717141967.db2.gz WZGROTBWUYUNAI-DEOSSOPVSA-O 0 1 466.664 6.713 10 30 JKEEMN CCCCCCCCCCCCCCCC(=O)OCCO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000100037026 717142344 /nfs/dbraw/zinc/14/23/44/717142344.db2.gz YYLJRQSTWZBOHJ-UHFFFAOYSA-O 0 1 466.620 5.851 10 30 JKEEMN Cc1ccc(S(=O)(=O)N=C(O)N(Cc2ccccc2)Cc2ccc(C(C)(C)C)cc2)cc1 ZINC000020368264 525484231 /nfs/dbraw/zinc/48/42/31/525484231.db2.gz NVYAJANXZNLIFJ-UHFFFAOYSA-N 0 1 450.604 5.598 10 30 JKEEMN CCCCCCCCCCCCCCCC(=O)C=C(O)CCCCCCCCCCCCC ZINC000008221063 560207699 /nfs/dbraw/zinc/20/76/99/560207699.db2.gz LZBJUTTUMRSJBP-UHFFFAOYSA-N 0 1 464.819 10.697 10 30 in-vitro JKEEMN CCCCCCCCCCCCCCCC(=O)O[C@H](CO)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000072400272 569703670 /nfs/dbraw/zinc/70/36/70/569703670.db2.gz NEGQHKSYEYVFTD-HSZRJFAPSA-O 0 1 496.646 5.212 10 30 in-vitro JKEEMN CCCCCCCCCCCCCCCCOC[C@H](CO)O[P@](=O)([O-])OCC[N+](C)(C)C ZINC000100035282 717141981 /nfs/dbraw/zinc/14/19/81/717141981.db2.gz ZWCOPPRFZZTDQH-DEOSSOPVSA-O 0 1 482.663 5.685 10 30 JKEEMN Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)[C@H](C(=O)C=Cc1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102919818 130390355 /nfs/dbraw/zinc/39/03/55/130390355.db2.gz FTTKFDCSVAEVNL-MTYFETLKSA-N 0 1 495.575 5.611 10 30 JKEEMN CCCN1C(=O)/C(=C\c2cc(Br)cc(Cl)c2O)S/C1=N/c1ccc(OC)cc1 ZINC000033349602 521698531 /nfs/dbraw/zinc/69/85/31/521698531.db2.gz RBCDLZMVOOCHAV-MDRWVBAWSA-N 0 1 481.799 5.831 10 30 JKEEMN Cc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1sc(C)c(C)c1C#N ZINC000033304958 526092151 /nfs/dbraw/zinc/09/21/51/526092151.db2.gz OTUZRRJNURBEFR-YVLHZVERSA-N 0 1 478.574 5.455 10 30 JKEEMN N=C(NOC(=O)COc1ccc(Cl)cc1Cl)c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000020457916 526808801 /nfs/dbraw/zinc/80/88/01/526808801.db2.gz DNJWYPSIMRTSHF-UHFFFAOYSA-N 0 1 479.747 5.468 10 30 JKEEMN CCCCCCCCCC(O)=CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000008214689 562938943 /nfs/dbraw/zinc/93/89/43/562938943.db2.gz LTGBMQYUNNUCHA-DQUDHZTESA-N 0 1 484.721 7.530 10 30 in-man JKEEMN CCOc1ccc(N=C2SC(CC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(OCC)cc2)cc1 ZINC000009705029 520859921 /nfs/dbraw/zinc/85/99/21/520859921.db2.gz KDLRKDPRHRKRSE-FNLQBEHQSA-N 0 1 492.572 6.032 10 30 JKEEMN COc1ccc(/N=C2/S/C(=C/c3cc(Br)cc(Br)c3O)C(=O)N2C)cc1 ZINC000033294004 523466476 /nfs/dbraw/zinc/46/64/76/523466476.db2.gz FDXUVBLSSUBRMM-FNGWJHHRSA-N 0 1 498.196 5.160 10 30 JKEEMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020248044 555742462 /nfs/dbraw/zinc/74/24/62/555742462.db2.gz KDADDZQSBITSGX-OAQYLSRUSA-N 0 1 498.413 5.405 10 30 JKEEMN Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000003936035 562930156 /nfs/dbraw/zinc/93/01/56/562930156.db2.gz SBBYBXSFWOLDDG-JLTOFOAXSA-N 0 1 491.451 5.931 10 30 investigational JKEEMN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000008860522 562955141 /nfs/dbraw/zinc/95/51/41/562955141.db2.gz RZNRKXGAJMGLIM-VWLOTQADSA-O 0 1 496.690 6.339 10 30 JKEEMN COc1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)cc([N+](=O)[O-])c1O ZINC000100296617 569756943 /nfs/dbraw/zinc/75/69/43/569756943.db2.gz PZHPXGVCIYGENE-TWGQILOBSA-N 0 1 453.520 5.246 10 30 JKEEMN O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000100439689 569761177 /nfs/dbraw/zinc/76/11/77/569761177.db2.gz QPLTVTJDBPWAJS-YDJIHCHBSA-N 0 1 492.280 6.639 10 30 JKEEMN Oc1c(Cl)cc(Cl)cc1C=Nc1ccccc1SCc1nc(-c2ccc(Cl)cc2)no1 ZINC000263630623 570173774 /nfs/dbraw/zinc/17/37/74/570173774.db2.gz QZHVVCZMMNAUMT-UHFFFAOYSA-N 0 1 490.799 7.445 10 30 JKEEMN