smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1cc(Cl)ccc1Cl ZINC000102745236 204048508 /nfs/dbraw/zinc/04/85/08/204048508.db2.gz OKQBWLBBYQONMR-FFZUDHDGSA-N -1 0 330.200 2.907 1 10 EFCFRM O=C(c1ccc(O)c(O)c1)c1c(Cl)c(O)c([O-])c(O)c1Cl ZINC000053294284 214175602 /nfs/dbraw/zinc/17/56/02/214175602.db2.gz KTADQKZWMKTJIN-UHFFFAOYSA-N -1 0 331.107 2.752 1 10 EFCFRM O=C([O-])CCN1C(=O)/C(=C/c2ccc(F)cc2F)SC1=S ZINC000066166977 215019368 /nfs/dbraw/zinc/01/93/68/215019368.db2.gz ZESLDEAOZVJGQU-YHYXMXQVSA-N -1 0 329.349 2.641 3 10 EFCFRM COc1cccc2c1C(=O)c1c([O-])cc3c(c1C2=O)C(=O)C[C@@H](C)C3 ZINC000003794373 560189502 /nfs/dbraw/zinc/18/95/02/560189502.db2.gz INDHOTAYTXVPSZ-VIFPVBQESA-N -1 0 336.343 2.941 1 10 in-vitro EFCFRM C[C@H]1CCC(/N=N\c2ccccc2)=C2N(C)C=C(C(=O)[O-])C(=O)N21 ZINC000100761843 219105827 /nfs/dbraw/zinc/10/58/27/219105827.db2.gz NOSHROKZQHUIQG-IWIFPUAOSA-N -1 0 326.356 2.864 1 10 EFCFRM C[C@@H]1CCC(/N=N\c2ccccc2)=C2N(C)C=C(C(=O)[O-])C(=O)N21 ZINC000100761840 219106104 /nfs/dbraw/zinc/10/61/04/219106104.db2.gz NOSHROKZQHUIQG-GBXISSPXSA-N -1 0 326.356 2.864 1 10 EFCFRM CN1c2ccccc2C(=O)N2[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c3[C@@H]12 ZINC000096940370 218903649 /nfs/dbraw/zinc/90/36/49/218903649.db2.gz QSOXJKJJXRDDNM-WMZOPIPTSA-N -1 0 347.374 2.768 1 10 EFCFRM CC(=O)N1CCC(c2[n-][nH]c(=O)c2N=Nc2ccc(Cl)cc2)CC1 ZINC000102552413 204041515 /nfs/dbraw/zinc/04/15/15/204041515.db2.gz ZVRZZOUKHHKXIN-ZJYNUGOYSA-N -1 0 347.806 2.537 1 10 EFCFRM COc1ccc(-c2oc3cc(OC)c(O)c(=O)c-3c([O-])c2O)cc1 ZINC000006018461 560204452 /nfs/dbraw/zinc/20/44/52/560204452.db2.gz JLFOFYBNCNKHOL-UHFFFAOYSA-N -1 0 330.292 2.594 1 10 biogenic,in-vitro EFCFRM COc1cc(-c2cc(=O)c3ccc([O-])c(O)c3o2)cc(OC)c1O ZINC000040421379 213301686 /nfs/dbraw/zinc/30/16/86/213301686.db2.gz MYEARWVJGJSPPI-UHFFFAOYSA-N -1 0 330.292 2.594 1 10 EFCFRM COc1c([O-])ccc2c(=O)c(OC)c(-c3ccc(O)c(O)c3)oc21 ZINC000014644621 560223606 /nfs/dbraw/zinc/22/36/06/560223606.db2.gz LLXQONIKJLTKCF-UHFFFAOYSA-N -1 0 330.292 2.594 1 10 in-vitro EFCFRM CCC(=O)C(=O)CCC[C@@H](O)CC(=O)CCCCCCCC(=O)[O-] ZINC000014512127 571711759 /nfs/dbraw/zinc/71/17/59/571711759.db2.gz DRPDZKNSZVIOQR-OAHLLOKOSA-N -1 0 342.432 2.840 1 10 endogenous,in-man EFCFRM C[C@H]1CCC(/N=N/c2ccccc2)=C2N(C)C=C(C(=O)[O-])C(=O)N21 ZINC000100761845 219105956 /nfs/dbraw/zinc/10/59/56/219105956.db2.gz NOSHROKZQHUIQG-JPFDUWQRSA-N -1 0 326.356 2.864 1 10 EFCFRM C[S@@](=O)Cc1cc(O)c(O)c(Br)c1Br ZINC000013450603 201057085 /nfs/dbraw/zinc/05/70/85/201057085.db2.gz SGHYNKCYNLIFCM-AWEZNQCLSA-N -1 0 344.024 2.501 1 10 EFCFRM CCCCc1c(C(=O)[O-])c(O)cc2c1C(=O)c1c(O)cccc1C2=O ZINC000013380594 201057684 /nfs/dbraw/zinc/05/76/84/201057684.db2.gz JEIGNBBMWSECEL-UHFFFAOYSA-N -1 0 340.331 2.914 1 10 EFCFRM CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])o1 ZINC000045334349 202549423 /nfs/dbraw/zinc/54/94/23/202549423.db2.gz PXVCMNMIWGEPNV-JYRVWZFOSA-N -1 0 341.279 2.692 1 10 EFCFRM COc1c(=O)c2c(O)c(C)c([O-])cc2oc1Oc1ccc(O)c(O)c1 ZINC000095486285 560061506 /nfs/dbraw/zinc/06/15/06/560061506.db2.gz SBASXXFQFBEOGE-UHFFFAOYSA-N -1 0 346.291 2.725 1 10 biogenic,in-vitro EFCFRM Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(/N=N\N(C)C)cc2)cc1 ZINC000102446628 219203932 /nfs/dbraw/zinc/20/39/32/219203932.db2.gz GPKAAZRBYYBNGI-ZPHPHTNESA-N -1 0 346.412 2.674 1 10 EFCFRM CC(=O)N1CCC(c2[n-][nH]c(=O)c2N=Nc2ccc(Cl)cc2)CC1 ZINC000102552408 219210728 /nfs/dbraw/zinc/21/07/28/219210728.db2.gz ZVRZZOUKHHKXIN-MEUCICPISA-N -1 0 347.806 2.537 1 10 EFCFRM O=C([O-])CCc1nc2c(n1-c1ccccc1)C(=O)c1ccccc1C2=O ZINC000001855978 209800392 /nfs/dbraw/zinc/80/03/92/209800392.db2.gz IRLFTYCKEWCNLX-UHFFFAOYSA-N -1 0 346.342 2.665 1 10 EFCFRM O=C([O-])[C@H]1Nc2c(I)cccc2[C@@H]2C=CC[C@H]21 ZINC000012437295 211381303 /nfs/dbraw/zinc/38/13/03/211381303.db2.gz CNQHYGCDWZHJEN-VMAXQDLPSA-N -1 0 341.148 2.830 1 10 EFCFRM COc1c(O)cccc1-c1coc2cc([O-])c(O)c(OC)c2c1=O ZINC000014645874 560223623 /nfs/dbraw/zinc/22/36/23/560223623.db2.gz RIBMMGADYCZACO-UHFFFAOYSA-N -1 0 330.292 2.594 1 10 biogenic,in-vitro EFCFRM CN1c2ccccc2C(=O)N2[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c3[C@H]12 ZINC000015211782 135707005 /nfs/dbraw/zinc/70/70/05/135707005.db2.gz QSOXJKJJXRDDNM-SJLPKXTDSA-N -1 0 347.374 2.768 1 10 EFCFRM C[C@@H]1CCC(/N=N/c2ccccc2)=C2N(C)C=C(C(=O)[O-])C(=O)N21 ZINC000100761841 219105964 /nfs/dbraw/zinc/10/59/64/219105964.db2.gz NOSHROKZQHUIQG-VFGLMNNVSA-N -1 0 326.356 2.864 1 10 EFCFRM O=C([O-])CCCCc1cc(=O)oc2c1ccc([O-])c2C[NH+]1CCCC1 ZINC000029570897 202189279 /nfs/dbraw/zinc/18/92/79/202189279.db2.gz JQYLPNLDOCJHJS-UHFFFAOYSA-N -1 0 345.395 2.892 1 10 EFCFRM O=C([O-])[C@@H]1CS[C@@H](c2ccccc2O)N1C(=O)Cc1ccccc1 ZINC000071316183 203090780 /nfs/dbraw/zinc/09/07/80/203090780.db2.gz USTFVYHTLAKPKJ-YOEHRIQHSA-N -1 0 343.404 2.662 1 10 EFCFRM O=C([O-])c1ccc2ccc(/C=C/c3ccc(O)c(O)c3O)nc2c1O ZINC000071295042 203091366 /nfs/dbraw/zinc/09/13/66/203091366.db2.gz QDJILHXEUOUJEX-QHHAFSJGSA-N -1 0 339.303 2.926 1 10 EFCFRM O=c1[nH][n-]c(-c2ccccc2)c1C=Nc1cc(-c2ccccc2)[nH]n1 ZINC000072175027 216065417 /nfs/dbraw/zinc/06/54/17/216065417.db2.gz UWQQOSNATRNJRP-QINSGFPZSA-N -1 0 329.363 2.907 1 10 EFCFRM O=C([O-])CN1C(=O)/C(=C/c2ccc3cc(O)ccc3c2)SC1=S ZINC000098084943 219080924 /nfs/dbraw/zinc/08/09/24/219080924.db2.gz LPXOTDAXPFCUAE-MLPAPPSSSA-N -1 0 345.401 2.831 1 10 EFCFRM O=C([O-])c1ccc(O)c(-c2ccc(C=C3SC(=O)NC3=O)o2)c1 ZINC000035962272 213052792 /nfs/dbraw/zinc/05/27/92/213052792.db2.gz AEGDYADXTPTSAK-SDQBBNPISA-N -1 0 331.305 2.674 1 10 EFCFRM CCC(=O)C(=O)CCC[C@H](O)CC(=O)CCCCCCCC(=O)[O-] ZINC000014512130 571711680 /nfs/dbraw/zinc/71/16/80/571711680.db2.gz DRPDZKNSZVIOQR-HNNXBMFYSA-N -1 0 342.432 2.840 1 10 endogenous,in-man EFCFRM O=C([O-])/C=C/c1cn(-c2ccc(O)cc2)nc1-c1ccc(O)c(O)c1 ZINC000049807670 214033648 /nfs/dbraw/zinc/03/36/48/214033648.db2.gz FSGMFKVEPTXIHC-KRXBUXKQSA-N -1 0 338.319 2.754 1 10 EFCFRM CCOc1cccc2c1C(=O)c1c(OCC)cc(C(=O)[O-])cc1C2=O ZINC000003810503 210075197 /nfs/dbraw/zinc/07/51/97/210075197.db2.gz ZQRVFMIQTBFRPP-UHFFFAOYSA-N -1 0 340.331 2.958 1 10 EFCFRM