smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1scc(Br)c1O ZINC000040545561 343437459 /nfs/dbraw/zinc/43/74/59/343437459.db2.gz CHJIIBMFRFXUNR-UHFFFAOYSA-N 0 2 251.101 2.393 10 10 CECELN [NH3+][C@@H](CC(=O)[O-])c1cc(Cl)cc(Br)c1O ZINC000044215302 362150804 /nfs/dbraw/zinc/15/08/04/362150804.db2.gz ACHSFMKICQNFAD-ZETCQYMHSA-N 0 2 294.532 2.283 10 10 CECELN O=C(c1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-] ZINC000013677656 343367463 /nfs/dbraw/zinc/36/74/63/343367463.db2.gz ICLKAUQIPVFHOI-UHFFFAOYSA-N 0 2 259.217 2.237 10 10 in-vivo CECELN CN(C)C1(C[N@H+](C)Cc2cccc(F)c2O)CCC1 ZINC000097934080 394700194 /nfs/dbraw/zinc/70/01/94/394700194.db2.gz WIXQTILPWJYCPB-UHFFFAOYSA-N 0 2 266.360 2.447 10 10 CECELN Nc1ccc(OCc2nc(=O)c3sccc3[nH]2)cc1 ZINC000038055370 174067045 /nfs/dbraw/zinc/06/70/45/174067045.db2.gz BQGLHVSSSWYQPR-UHFFFAOYSA-N 0 2 273.317 2.146 10 10 CECELN OCC[C@@H](NO)c1cc(Cl)cc(Cl)c1O ZINC000308763161 344728635 /nfs/dbraw/zinc/72/86/35/344728635.db2.gz STXMDPDUGCTXGB-MRVPVSSYSA-N 0 2 252.097 2.101 10 10 CECELN O=c1cc(O)cc2oc(-c3cccc(O)c3O)cc(O)c1-2 ZINC000014756805 361459912 /nfs/dbraw/zinc/45/99/12/361459912.db2.gz STAGATUVRDVEAT-UHFFFAOYSA-N 0 2 286.239 2.282 10 10 biogenic,in-vitro CECELN O=c1cc(-c2cccc(O)c2O)oc2cc(O)cc(O)c12 ZINC000014756805 361459919 /nfs/dbraw/zinc/45/99/19/361459919.db2.gz STAGATUVRDVEAT-UHFFFAOYSA-N 0 2 286.239 2.282 10 10 biogenic,in-vitro CECELN O=C([O-])[C@@H]1CS[C@H](c2ccc(N3CCCC3)cc2)[NH2+]1 ZINC000005813736 170142373 /nfs/dbraw/zinc/14/23/73/170142373.db2.gz WFTXNEJVGXENIQ-QWHCGFSZSA-N 0 2 278.377 2.075 10 10 CECELN O=C([O-])[C@H]1CS[C@@H](c2ccc(N3CCCC3)cc2)[NH2+]1 ZINC000005813743 170142554 /nfs/dbraw/zinc/14/25/54/170142554.db2.gz WFTXNEJVGXENIQ-OLZOCXBDSA-N 0 2 278.377 2.075 10 10 CECELN O=c1cc(-c2cccc(O)c2)oc2cc(O)c(O)c(O)c12 ZINC000014757294 361460159 /nfs/dbraw/zinc/46/01/59/361460159.db2.gz JNEATACIZZZBLE-UHFFFAOYSA-N 0 2 286.239 2.282 10 10 CECELN O=c1cccc2oc(-c3cc(O)c(O)c(O)c3)cc(O)c1-2 ZINC000090711451 180028850 /nfs/dbraw/zinc/02/88/50/180028850.db2.gz ZFZLITWAAVYXFN-UHFFFAOYSA-N 0 2 286.239 2.282 10 10 CECELN COc1cc(Cl)cc(C[NH+](C)C[C@@H]2CC[N@@H+](C)C2)c1O ZINC000229120803 370420338 /nfs/dbraw/zinc/42/03/38/370420338.db2.gz AZUFVDPWEUTTGD-LLVKDONJSA-N 0 2 298.814 2.438 10 10 CECELN O=C1NC(=S)S/C1=C/c1cc(F)c(O)cc1F ZINC000575327254 395659452 /nfs/dbraw/zinc/65/94/52/395659452.db2.gz FYCVTZFWEIOUNF-KRXBUXKQSA-N 0 2 273.285 2.159 10 10 CECELN O=C([O-])[C@@H]1CS[C@@H](c2ccc(N3CCCC3)cc2)[NH2+]1 ZINC000005813742 170142333 /nfs/dbraw/zinc/14/23/33/170142333.db2.gz WFTXNEJVGXENIQ-STQMWFEESA-N 0 2 278.377 2.075 10 10 CECELN Cc1ccc(S(=O)(=O)Nc2ccc(N)cc2)s1 ZINC000020254570 171108161 /nfs/dbraw/zinc/10/81/61/171108161.db2.gz XONGYDDRGBXYRO-UHFFFAOYSA-N 0 2 268.363 2.440 10 10 CECELN COc1cc(Cl)cc(C[NH+](C)C[C@H]2CC[N@@H+](C)C2)c1O ZINC000229120814 370420582 /nfs/dbraw/zinc/42/05/82/370420582.db2.gz AZUFVDPWEUTTGD-NSHDSACASA-N 0 2 298.814 2.438 10 10 CECELN O=C([O-])[C@H]1CS[C@H](c2ccc(N3CCCC3)cc2)[NH2+]1 ZINC000005813737 170142361 /nfs/dbraw/zinc/14/23/61/170142361.db2.gz WFTXNEJVGXENIQ-CHWSQXEVSA-N 0 2 278.377 2.075 10 10 CECELN [NH3+]CC[C@@H]([NH3+])c1c(O)c(Cl)ccc1Br ZINC000306576658 344714498 /nfs/dbraw/zinc/71/44/98/344714498.db2.gz KQHQSRWGWQECIT-SSDOTTSWSA-N 0 2 279.565 2.157 10 10 CECELN CCCOC(=O)c1sc(C(=O)OCCC)c(O)c1O ZINC000001846265 343351779 /nfs/dbraw/zinc/35/17/79/343351779.db2.gz GUFHWUFYAOUKTI-UHFFFAOYSA-N 0 2 288.321 2.293 10 10 in-man CECELN Cc1ccc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)o1 ZINC000000087886 361126748 /nfs/dbraw/zinc/12/67/48/361126748.db2.gz UOFRADYPBPSJLJ-MDWZMJQESA-N 0 2 286.262 2.189 10 10 CECELN O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)c(O)c21 ZINC000006472605 170204021 /nfs/dbraw/zinc/20/40/21/170204021.db2.gz HDXSEWOOSVMREY-UHFFFAOYSA-N 0 2 286.239 2.282 10 10 endogenous,in-man CECELN O=c1c(O)c(O)cc2occ(-c3ccc(O)cc3)c(O)c1-2 ZINC000006472605 170204022 /nfs/dbraw/zinc/20/40/22/170204022.db2.gz HDXSEWOOSVMREY-UHFFFAOYSA-N 0 2 286.239 2.282 10 10 endogenous,in-man CECELN OCC[C@H](NO)c1cc(Cl)cc(Cl)c1O ZINC000308983357 344728605 /nfs/dbraw/zinc/72/86/05/344728605.db2.gz STXMDPDUGCTXGB-QMMMGPOBSA-N 0 2 252.097 2.101 10 10 CECELN O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12 ZINC000006536302 170211227 /nfs/dbraw/zinc/21/12/27/170211227.db2.gz NXHQVROAKYDSNW-UHFFFAOYSA-N 0 2 286.239 2.282 10 10 biogenic,in-vitro CECELN O=C1NC(=S)S/C1=C\c1cc(F)c(O)cc1F ZINC000575327255 395659389 /nfs/dbraw/zinc/65/93/89/395659389.db2.gz FYCVTZFWEIOUNF-WAPJZHGLSA-N 0 2 273.285 2.159 10 10 CECELN O=C(c1ccco1)c1cc(O)c(O)c(O)c1Cl ZINC000584608031 344964381 /nfs/dbraw/zinc/96/43/81/344964381.db2.gz JZSOEVYTJHBLKX-UHFFFAOYSA-N 0 2 254.625 2.281 10 10 CECELN