smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(O)c(O)c(C)c1[S-] 238471247 573653057 /nfs/dbraw/zinc/65/30/57/573653057.db2.gz HXAIIUBPPRZJEH-UHFFFAOYSA-N -1 0 170.233 2.003 10 10 AECERM O=Cc1sc(C2CC2)cc1[O-] 108287158 573730773 /nfs/dbraw/zinc/73/07/73/573730773.db2.gz LROOHHCFRPFEGX-UHFFFAOYSA-N -1 0 168.217 2.144 10 10 AECERM Cc1ccc2c(c1C)NC(=O)C2=C[O-] 103951844 573942288 /nfs/dbraw/zinc/94/22/88/573942288.db2.gz WTGPSAZDKQKDEZ-UITAMQMPSA-N -1 0 189.214 2.154 10 10 AECERM [N-]=[N+]=NC(=Cc1ccccc1)C(=O)[O-] 104099437 573953850 /nfs/dbraw/zinc/95/38/50/573953850.db2.gz VTNTUNOLDXWHKZ-SOFGYWHQSA-N -1 0 189.174 2.422 10 10 AECERM CSc1sccc1[O-] 139058398 571865949 /nfs/dbraw/zinc/86/59/49/571865949.db2.gz SAHSXQQPHFYBGN-UHFFFAOYSA-N -1 0 146.236 2.176 10 10 AECERM C/N=N\C12CCC(C(=O)[O-])(CC1)CC2 39084209 571885201 /nfs/dbraw/zinc/88/52/01/571885201.db2.gz JRVKODMRFJUXNK-QXMHVHEDSA-N -1 0 196.250 2.246 10 10 AECERM Nc1ccc(CCCCC(=O)[O-])cc1 71477073 572102797 /nfs/dbraw/zinc/10/27/97/572102797.db2.gz XLUQTEWGXVPALG-UHFFFAOYSA-N -1 0 193.246 2.066 10 10 AECERM CN(C)N=Nc1ccsc1C(=O)[O-] 307979118 572331797 /nfs/dbraw/zinc/33/17/97/572331797.db2.gz BRKSHTFZKOTZGD-UHFFFAOYSA-N -1 0 199.235 2.007 10 10 AECERM [N-]=[N+]=NCCCC[C@@H](N=[N+]=[N-])C(=O)[O-] 238635080 572334495 /nfs/dbraw/zinc/33/44/95/572334495.db2.gz WBDHJLJZJBUUAM-RXMQYKEDSA-N -1 0 198.186 2.231 10 10 AECERM [N-]=[N+]=NCCCC[C@H](N=[N+]=[N-])C(=O)[O-] 238664665 572357011 /nfs/dbraw/zinc/35/70/11/572357011.db2.gz WBDHJLJZJBUUAM-YFKPBYRVSA-N -1 0 198.186 2.231 10 10 AECERM CCOC(=O)c1ccc(NN=O)cc1 238265474 572487381 /nfs/dbraw/zinc/48/73/81/572487381.db2.gz SIOBNVYAMOYMFH-UHFFFAOYSA-N -1 0 194.190 2.336 10 10 AECERM [O-]c1csc2cc(O)c(O)cc12 142374507 573267111 /nfs/dbraw/zinc/26/71/11/573267111.db2.gz LYRIMKMXOLQVOC-UHFFFAOYSA-N -1 0 182.200 2.018 10 10 AECERM C[C@@H](C(=S)C(=O)[O-])c1ccccc1 238415005 573484940 /nfs/dbraw/zinc/48/49/40/573484940.db2.gz GOIURLMZHAEVPE-SSDOTTSWSA-N -1 0 194.255 2.245 10 10 AECERM [O-]c1c(CO)sc2ccccc12 96379149 573618008 /nfs/dbraw/zinc/61/80/08/573618008.db2.gz HNWCIPRISAJVOR-UHFFFAOYSA-N -1 0 180.228 2.099 10 10 AECERM Cc1ccc(C(=O)[O-])cc1N=N 238451415 573623773 /nfs/dbraw/zinc/62/37/73/573623773.db2.gz GJRKOZBLCAMSDC-UHFFFAOYSA-N -1 0 164.164 2.356 10 10 AECERM Cc1oc2c(O)c(O)c(O)cc2c1C 238494584 573719983 /nfs/dbraw/zinc/71/99/83/573719983.db2.gz YMCSQLPRGZHTFB-UHFFFAOYSA-N -1 0 194.186 2.166 10 10 AECERM CC(C)c1cc([O-])c(C=O)s1 108288802 573734341 /nfs/dbraw/zinc/73/43/41/573734341.db2.gz HNVFDMKYMFAJSR-UHFFFAOYSA-N -1 0 170.233 2.390 10 10 AECERM Nc1ccc2sc(C=O)c([O-])c2c1 108302869 573745120 /nfs/dbraw/zinc/74/51/20/573745120.db2.gz RKGMFBWTNBHXQH-UHFFFAOYSA-N -1 0 193.227 2.002 10 10 AECERM CCc1cccc2c1NC(=O)C2=C[O-] 103951856 573939529 /nfs/dbraw/zinc/93/95/29/573939529.db2.gz ATZXLLUNAXTYHQ-TWGQIWQCSA-N -1 0 189.214 2.100 10 10 AECERM Cc1c(C=O)cc(C(C)C)c(O)c1O 238229058 573973249 /nfs/dbraw/zinc/97/32/49/573973249.db2.gz OBTYYSQJHVNVKG-UHFFFAOYSA-N -1 0 194.230 2.342 10 10 AECERM CC[N@H+](C)Cc1c(O)cccc1Cl 132544899 583468010 /nfs/dbraw/zinc/46/80/10/583468010.db2.gz NOSIDQLAOOQVGB-UHFFFAOYSA-N -1 0 199.681 2.497 10 10 AECERM CCc1ccc2c(c1)C(=C[O-])C(=O)N2 103951864 167744480 /nfs/dbraw/zinc/74/44/80/167744480.db2.gz OUQDLFNNRLFGFF-TWGQIWQCSA-N -1 0 189.214 2.100 10 10 AECERM NC(=O)c1sc2ccccc2c1[O-] 38888448 169143367 /nfs/dbraw/zinc/14/33/67/169143367.db2.gz HTILUUALMNRENB-UHFFFAOYSA-N -1 0 193.227 2.490 10 10 AECERM N=Nc1ccccc1C(=O)[O-] 39066061 169145448 /nfs/dbraw/zinc/14/54/48/169145448.db2.gz CMNLDYQRSLQILW-UHFFFAOYSA-N -1 0 150.137 2.047 10 10 AECERM N=Nc1ccc(C(=O)[O-])cc1 6092718 169145563 /nfs/dbraw/zinc/14/55/63/169145563.db2.gz HYEPJHSUUOPYIZ-UHFFFAOYSA-N -1 0 150.137 2.047 10 10 AECERM O=C1Nc2ccc(Cl)cc2C1=C[O-] 103951869 169390705 /nfs/dbraw/zinc/39/07/05/169390705.db2.gz CGTFYYYJFQYSSZ-DAXSKMNVSA-N -1 0 195.605 2.191 10 10 AECERM Oc1ccc(Cl)c(Cl)c1O 2014248 171003204 /nfs/dbraw/zinc/00/32/04/171003204.db2.gz HFSXRRTUWAPWSJ-UHFFFAOYSA-N -1 0 179.002 2.405 10 10 in-vitro AECERM CCO/N=N\c1ccc(C(=O)[O-])cc1 39084054 171073864 /nfs/dbraw/zinc/07/38/64/171073864.db2.gz PAGHHOKGHABIGB-KHPPLWFESA-N -1 0 194.190 2.420 10 10 AECERM CCS1=CCC(=CC(=O)[O-])C=C1 39953756 171079320 /nfs/dbraw/zinc/07/93/20/171079320.db2.gz ZRVNQRZEGLJQMN-UHFFFAOYSA-N -1 0 184.260 2.006 10 10 AECERM CC[C@H](NO)c1ccc(C)cc1O 306617063 345490402 /nfs/dbraw/zinc/49/04/02/345490402.db2.gz PZBQXJUDUMHDJD-VIFPVBQESA-N -1 0 181.235 2.131 10 10 AECERM CC[C@@H](NO)c1ccc(C)cc1O 307520187 346088737 /nfs/dbraw/zinc/08/87/37/346088737.db2.gz PZBQXJUDUMHDJD-SECBINFHSA-N -1 0 181.235 2.131 10 10 AECERM [O-]c1csc2cccnc12 95936284 351677185 /nfs/dbraw/zinc/67/71/85/351677185.db2.gz IODFIIZCMGDULB-UHFFFAOYSA-N -1 0 151.190 2.002 10 10 AECERM [O-]c1ccsc1C(F)(F)F 100496062 351698279 /nfs/dbraw/zinc/69/82/79/351698279.db2.gz NRSOFARUTFAASN-UHFFFAOYSA-N -1 0 168.139 2.473 10 10 AECERM [O-]c1csc2cnccc12 521401857 352164732 /nfs/dbraw/zinc/16/47/32/352164732.db2.gz RSGNYRKJSBEXJX-UHFFFAOYSA-N -1 0 151.190 2.002 10 10 AECERM CN(C)/N=N/c1ccsc1C(=O)[O-] 117295943 573331571 /nfs/dbraw/zinc/33/15/71/573331571.db2.gz BRKSHTFZKOTZGD-CMDGGOBGSA-N -1 0 199.235 2.007 10 10 AECERM C[C@H](C(=S)C(=O)[O-])c1ccccc1 238418158 573500993 /nfs/dbraw/zinc/50/09/93/573500993.db2.gz GOIURLMZHAEVPE-ZETCQYMHSA-N -1 0 194.255 2.245 10 10 AECERM Cc1cc(C)c2c(c1)C(=C[O-])C(=O)N2 103951849 573941728 /nfs/dbraw/zinc/94/17/28/573941728.db2.gz IEHCFELGGNVRCS-UITAMQMPSA-N -1 0 189.214 2.154 10 10 AECERM