smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2nc(N=Cc3c(C)[nH]n(-c4ccc(C)cc4C)c3=O)sc2c1 ZINC000008829040 204291858 /nfs/dbraw/zinc/29/18/58/204291858.db2.gz OKKURQRECMDHCG-SSDVNMTOSA-N 0 1 392.484 4.872 1 30 GJEFMN N#Cc1c(=O)[nH]c(-c2ccc(Br)cc2)cc1-c1cccc(Cl)c1 ZINC000013920489 210096011 /nfs/dbraw/zinc/09/60/11/210096011.db2.gz USVPPSZILKDXEV-UHFFFAOYSA-N 0 1 385.648 4.996 1 30 GJEFMN C(=N/O[C@H]1CCN(Cc2ccccc2)C1)\c1ccccc1OCc1ccccc1 ZINC000095588294 211279742 /nfs/dbraw/zinc/27/97/42/211279742.db2.gz TZPJWZAPOVMCGR-MSIOFZDNSA-N 0 1 386.495 4.891 1 30 GJEFMN N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)c2c1 ZINC000013835349 210093304 /nfs/dbraw/zinc/09/33/04/210093304.db2.gz LLMBUJCYVGLEBH-UHFFFAOYSA-N 0 1 385.298 4.669 1 30 GJEFMN N#Cc1c(=O)[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc1-c1ccc(Cl)cc1 ZINC000049037011 205124809 /nfs/dbraw/zinc/12/48/09/205124809.db2.gz WLKIAUCQKBNLKE-UHFFFAOYSA-N 0 1 398.831 4.575 1 30 GJEFMN CC(C)N=C1C=C(C2=CC(=NC(C)C)[C@H]3C=CC=C[C@@H]3C2=O)C(=O)c2ccccc21 ZINC000101303251 211399267 /nfs/dbraw/zinc/39/92/67/211399267.db2.gz YYFKCCQODXRHIY-NYPZTAJJSA-N 0 1 398.506 4.724 1 30 GJEFMN C=CC(C)(C)c1c(O)c2c(O)c3ccc([O-])c(O)c3oc-2c(CC=C(C)C)c1=O ZINC000005849308 209190844 /nfs/dbraw/zinc/19/08/44/209190844.db2.gz INSDJDFCZJWKAI-UHFFFAOYSA-N 0 1 396.439 4.741 1 30 in-vitro GJEFMN C=CCON=C1NC(=O)C(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 ZINC000013796260 203777123 /nfs/dbraw/zinc/77/71/23/203777123.db2.gz VOOYURWLZHBICA-VBKFSLOCSA-N 0 1 388.533 4.665 1 30 GJEFMN N#Cc1ccc(N2CCc3c2nccc3-n2ccc(-c3ccccn3)n2)c(Cl)c1 ZINC000040379658 205062877 /nfs/dbraw/zinc/06/28/77/205062877.db2.gz KKXJYDZWDDCGBY-UHFFFAOYSA-N 0 1 398.857 4.549 1 30 GJEFMN S=c1[nH]nc(COc2ccc3c(c2)CCCC3)n1N=Cc1ccc(Cl)cc1 ZINC000006535193 209654961 /nfs/dbraw/zinc/65/49/61/209654961.db2.gz YXOFVGRHMUFYMG-WSDLNYQXSA-N 0 1 398.919 4.934 1 30 GJEFMN CCOC(=O)C1C(C)=Nc2c(C#N)cnn2[C@@H]1c1cccc(Cl)c1Cl ZINC000100853349 211392703 /nfs/dbraw/zinc/39/27/03/211392703.db2.gz CEIDESWPIFXWDV-WIZMWCRPSA-N 0 1 377.231 4.563 1 30 GJEFMN CCCCCCCCc1ccc(CC[C@]([NH3+])(/C=C/[P@](=O)([O-])O)CF)cc1 ZINC000096910013 211350927 /nfs/dbraw/zinc/35/09/27/211350927.db2.gz PYDKEDQAMHNDLH-APHAIJBRSA-N 0 1 385.460 4.881 1 30 GJEFMN Cc1ccc(C)c(-c2cc(-c3cc(Br)ccc3O)[nH]c(=O)c2C#N)c1 ZINC000028821554 204880902 /nfs/dbraw/zinc/88/09/02/204880902.db2.gz XTBKZJJSYXEQSS-UHFFFAOYSA-N 0 1 395.256 4.666 1 30 GJEFMN COc1cc(/C=C/C(=O)c2c(C)c(Cl)c(C)cc2O)cc(OC)c1OC ZINC000096924166 211352933 /nfs/dbraw/zinc/35/29/33/211352933.db2.gz GFCYNCSDFDPESB-VOTSOKGWSA-N 0 1 376.836 4.584 1 30 GJEFMN CC(C)N=C1C=C(C2=CC(=NC(C)C)[C@@H]3C=CC=C[C@@H]3C2=O)C(=O)c2ccccc21 ZINC000096310990 211332437 /nfs/dbraw/zinc/33/24/37/211332437.db2.gz YYFKCCQODXRHIY-SGLYCIRHSA-N 0 1 398.506 4.724 1 30 GJEFMN CC[C@@H](COC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23 ZINC000013645721 210074482 /nfs/dbraw/zinc/07/44/82/210074482.db2.gz WVEIWUCAVNCPIV-SFHVURJKSA-N 0 1 394.906 4.647 1 30 GJEFMN N#Cc1c[nH]c(C(=O)Nc2ccc(-c3ccc(N)cc3)cc2C2=CCCCC2)n1 ZINC000053243037 205134724 /nfs/dbraw/zinc/13/47/24/205134724.db2.gz ZCCALERJOKOJPU-UHFFFAOYSA-N 0 1 383.455 4.740 1 30 GJEFMN CCCCCCCCCCCCO[P@](=O)([O-])OCC[N+]1(C)CCOCC1 ZINC000044182157 717129451 /nfs/dbraw/zinc/12/94/51/717129451.db2.gz HDTCPTVJTRXVLD-UHFFFAOYSA-O 0 1 394.513 4.518 1 30 GJEFMN COc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2O)c(OC)c1OC ZINC000058574680 205177101 /nfs/dbraw/zinc/17/71/01/205177101.db2.gz MMIAUAPZKPLXEH-UXBLZVDNSA-N 0 1 398.455 4.659 1 30 GJEFMN CCOc1ccc2nc(N=Cc3c(C)[nH]n(-c4ccc(C)cc4)c3=O)sc2c1 ZINC000018189749 207093358 /nfs/dbraw/zinc/09/33/58/207093358.db2.gz QXVFPIZBJSCTID-WSDLNYQXSA-N 0 1 392.484 4.954 1 30 GJEFMN CC(C)Oc1c2cc(Oc3ccccc3)ccc2sc1C(=O)Nc1nn[nH]n1 ZINC000028013961 207333061 /nfs/dbraw/zinc/33/30/61/207333061.db2.gz NUHCUBRACFAWQP-UHFFFAOYSA-N 0 1 395.444 4.630 1 30 GJEFMN COc1ccc2nc(N=Cc3c(C)[nH]n(-c4ccc(C)cc4)c3=O)sc2c1 ZINC000101882191 208397914 /nfs/dbraw/zinc/39/79/14/208397914.db2.gz WCNQAXOTZXXJML-SRZZPIQSSA-N 0 1 378.457 4.564 1 30 GJEFMN Cc1nc[nH]c1C=NNc1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000058582160 222053856 /nfs/dbraw/zinc/05/38/56/222053856.db2.gz ZYTQHUNICKGTEK-KXEZBXAJSA-N 0 1 387.287 4.750 1 30 GJEFMN CON=C1[C@@H]2CCC[C@H]1[C@@H](c1cccc(OC)c1)N[C@H]2c1cccc(OC)c1 ZINC000071317038 222180428 /nfs/dbraw/zinc/18/04/28/222180428.db2.gz QBAUHQYJOKZZTE-ZDNVTZCJSA-N 0 1 380.488 4.508 1 30 GJEFMN CCCCCCCCCC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000043274188 717128490 /nfs/dbraw/zinc/12/84/90/717128490.db2.gz LCCSLDRLQVGBKS-LJQANCHMSA-O 0 1 396.529 4.762 1 30 GJEFMN CCOc1ccc2nc(N=Cc3c(C)[nH]n(-c4ccccc4)c3=O)sc2c1 ZINC000101486559 208394078 /nfs/dbraw/zinc/39/40/78/208394078.db2.gz LCOYBLLCLBQWSQ-CIAFOILYSA-N 0 1 378.457 4.645 1 30 GJEFMN C=C[C@@H]1C[N@H+]2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)c1ccco1)c1ccnc2ccccc21 ZINC000016102187 221357886 /nfs/dbraw/zinc/35/78/86/221357886.db2.gz BNCYCRLSBXRGLJ-QWGAEKNKSA-N 0 1 388.467 4.622 1 30 GJEFMN N#Cc1c(=O)[nH]c(-c2ccc(Br)cc2)cc1-c1ccccc1Cl ZINC000013920515 221293724 /nfs/dbraw/zinc/29/37/24/221293724.db2.gz MZRZZFFAQWQDGR-UHFFFAOYSA-N 0 1 385.648 4.996 1 30 GJEFMN C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@]2([C@@H](N)C=O)[C@H]1CCC[C@H](CO)C1 ZINC000085544956 291139497 /nfs/dbraw/zinc/13/94/97/291139497.db2.gz AMDIRHCSHNWNKP-AKOJHMQVSA-N 0 1 399.619 4.726 1 30 biogenic,in-vitro GJEFMN CCCCCCCCCC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000043274186 717128539 /nfs/dbraw/zinc/12/85/39/717128539.db2.gz LCCSLDRLQVGBKS-IBGZPJMESA-O 0 1 396.529 4.762 1 30 GJEFMN COc1cc2c(cc1OCc1ccncc1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 ZINC000028954450 207352141 /nfs/dbraw/zinc/35/21/41/207352141.db2.gz RKVMNMRIFAGNAT-UHFFFAOYSA-N 0 1 394.434 4.502 1 30 GJEFMN COc1cc2ncc(C#N)c(Nc3cc(Cl)c(O)c(Cl)c3)c2cc1OC ZINC000013812956 221291112 /nfs/dbraw/zinc/29/11/12/221291112.db2.gz YJBYKRFNOYCMSK-UHFFFAOYSA-N 0 1 390.226 4.880 1 30 GJEFMN Cc1nnc(NC(=NC2CCCCC2)Nc2cc(C)nc3ccccc32)s1 ZINC000026151493 212157910 /nfs/dbraw/zinc/15/79/10/212157910.db2.gz YSUFVRRAEPPLNN-UHFFFAOYSA-N 0 1 380.521 4.916 1 30 GJEFMN