smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1cc(CC(=O)[O-])ccc1S 82728855 537885631 /nfs/dbraw/zinc/88/56/31/537885631.db2.gz HFNNSVOSNGNJQH-UHFFFAOYSA-N -1 2 183.232 1.185 50 0 ADAALM COc1cc(C(=O)[O-])ccc1S 149881974 538008870 /nfs/dbraw/zinc/00/88/70/538008870.db2.gz ZTGIGNLFWAIHRN-UHFFFAOYSA-N -1 2 184.216 1.682 50 0 ADAALM O=C([O-])C(C(=O)O)c1ccsc1 154883 342928931 /nfs/dbraw/zinc/92/89/31/342928931.db2.gz GCOOGCQWQFRJEK-UHFFFAOYSA-N -1 2 186.188 1.001 50 0 ADAALM C[C@H]1C[C@@H](C)CC(C(=O)O)=C1C(=O)[O-] 4582521 342993027 /nfs/dbraw/zinc/99/30/27/342993027.db2.gz BXEHASASRLOLKY-RITPCOANSA-N -1 2 198.218 1.518 50 0 ADAALM Cc1ccc(C(C(=O)[O-])C(=O)O)cc1 13537376 343035611 /nfs/dbraw/zinc/03/56/11/343035611.db2.gz VVXVKSLTODWZAJ-UHFFFAOYSA-N -1 2 194.186 1.248 50 0 ADAALM CC(C(=O)[O-])(C(=O)O)[C@H]1C=CCCC1 45067728 166336902 /nfs/dbraw/zinc/33/69/02/166336902.db2.gz LIPNOMMJAXAPMC-ZETCQYMHSA-N -1 2 198.218 1.518 50 0 ADAALM CC(C(=O)[O-])(C(=O)O)[C@@H]1C=CCCC1 45067731 166338613 /nfs/dbraw/zinc/33/86/13/166338613.db2.gz LIPNOMMJAXAPMC-SSDOTTSWSA-N -1 2 198.218 1.518 50 0 ADAALM COc1cc(S)ccc1C(=O)[O-] 2576417 168238519 /nfs/dbraw/zinc/23/85/19/168238519.db2.gz AYGIYNJFDVQSFP-UHFFFAOYSA-N -1 2 184.216 1.682 50 0 in-vitro ADAALM Nc1ccc(C(=O)[O-])cc1S 8730219 169291120 /nfs/dbraw/zinc/29/11/20/169291120.db2.gz MHIJDDIBBUUVMD-UHFFFAOYSA-N -1 2 169.205 1.256 50 0 in-vitro ADAALM Nc1ccc(S)c(C(=O)[O-])c1 95935669 169294145 /nfs/dbraw/zinc/29/41/45/169294145.db2.gz LIOBIWXWSBUTTB-UHFFFAOYSA-N -1 2 169.205 1.256 50 0 ADAALM O=C([O-])C1=C(C(=O)O)CCCCC1 45072012 169336045 /nfs/dbraw/zinc/33/60/45/169336045.db2.gz XDKMAXIVJSYCOO-UHFFFAOYSA-N -1 2 184.191 1.416 50 0 ADAALM O=C([O-])CCc1ccc(S)cc1 2528029 169338991 /nfs/dbraw/zinc/33/89/91/169338991.db2.gz YQWPHBFLHAJVCG-UHFFFAOYSA-N -1 2 182.244 1.993 50 0 in-vitro ADAALM O=C([O-])Cc1cccc(S)c1 2569535 169344252 /nfs/dbraw/zinc/34/42/52/169344252.db2.gz BIPWQAXQJQOPHM-UHFFFAOYSA-N -1 2 168.217 1.602 50 0 in-vitro ADAALM O=C([O-])Cc1ccc(S)cc1 2569536 169344384 /nfs/dbraw/zinc/34/43/84/169344384.db2.gz ORXSLDYRYTVAPC-UHFFFAOYSA-N -1 2 168.217 1.602 50 0 in-vitro ADAALM O=C([O-])c1cc2c(Cl)ncnc2[nH]1 35269900 169356348 /nfs/dbraw/zinc/35/63/48/169356348.db2.gz NXTZXTJRFVPNNX-UHFFFAOYSA-N -1 2 197.581 1.310 50 0 ADAALM O=C([O-])c1cc2c(Cl)[nH]cnc-2n1 35269900 169356350 /nfs/dbraw/zinc/35/63/50/169356350.db2.gz NXTZXTJRFVPNNX-UHFFFAOYSA-N -1 2 197.581 1.310 50 0 ADAALM O=C([O-])c1cc(F)c(F)c(O)c1F 404229 169356388 /nfs/dbraw/zinc/35/63/88/169356388.db2.gz YYAFUGSJSHXYNK-UHFFFAOYSA-N -1 2 192.092 1.508 50 0 in-vitro ADAALM O=C([O-])c1ccc(S)cc1 396167 169358324 /nfs/dbraw/zinc/35/83/24/169358324.db2.gz LMJXSOYPAOSIPZ-UHFFFAOYSA-N -1 2 154.190 1.674 50 0 in-vitro ADAALM O=C([O-])c1ccc(S)cc1O 71772965 169358385 /nfs/dbraw/zinc/35/83/85/169358385.db2.gz MVWBXFLOUDFQLM-UHFFFAOYSA-N -1 2 170.189 1.379 50 0 ADAALM O=C([O-])c1cccc(S)c1 396166 169358698 /nfs/dbraw/zinc/35/86/98/169358698.db2.gz RSFDFESMVAIVKO-UHFFFAOYSA-N -1 2 154.190 1.674 50 0 in-vitro ADAALM O=C1C=C([O-])C(Br)O1 100243845 169369114 /nfs/dbraw/zinc/36/91/14/169369114.db2.gz RMOYXYLMOJHKEQ-UHFFFAOYSA-N -1 2 178.969 1.055 50 0 ADAALM O=C([O-])C1(C(=O)O)CCCCC1 4799334 171013521 /nfs/dbraw/zinc/01/35/21/171013521.db2.gz QYQADNCHXSEGJT-UHFFFAOYSA-N -1 2 172.180 1.106 50 0 in-vitro ADAALM O=C([O-])C1(C(=O)O)CC2(CCC2)C1 5004316 171014527 /nfs/dbraw/zinc/01/45/27/171014527.db2.gz OSNPFTFAUNVQMS-UHFFFAOYSA-N -1 2 184.191 1.106 50 0 ADAALM O=C([O-])C(Cc1ccccc1)C(=O)O 6661085 171020411 /nfs/dbraw/zinc/02/04/11/171020411.db2.gz JAEJSNFTJMYIEF-UHFFFAOYSA-N -1 2 194.186 1.015 50 0 in-vitro ADAALM O=C([O-])C1SC=CC1=S 20218523 171037543 /nfs/dbraw/zinc/03/75/43/171037543.db2.gz GAJFGTARBDFRBV-UHFFFAOYSA-N -1 2 160.219 1.735 50 0 ADAALM O=C([O-])c1sccc1S 20218523 171037544 /nfs/dbraw/zinc/03/75/44/171037544.db2.gz GAJFGTARBDFRBV-UHFFFAOYSA-N -1 2 160.219 1.735 50 0 ADAALM O=C([O-])c1nc2ccc(Cl)nc2[nH]1 35269935 171058413 /nfs/dbraw/zinc/05/84/13/171058413.db2.gz YNJRKEMASYTHFC-UHFFFAOYSA-N -1 2 197.581 1.310 50 0 ADAALM O=C([O-])c1nc2ccc(Cl)[nH]c-2n1 35269935 171058416 /nfs/dbraw/zinc/05/84/16/171058416.db2.gz YNJRKEMASYTHFC-UHFFFAOYSA-N -1 2 197.581 1.310 50 0 ADAALM CC(C)C[C@H](CC(=O)O)C(=O)[O-] 33648599 325598875 /nfs/dbraw/zinc/59/88/75/325598875.db2.gz PIYZBBVETVKTQT-ZCFIWIBFSA-N -1 2 174.196 1.208 50 0 in-vitro ADAALM Cc1[nH+]c(C)c(C(=O)[O-])cc1C(=O)[O-] 265637 342932335 /nfs/dbraw/zinc/93/23/35/342932335.db2.gz WQFXJSOUBPGBGW-UHFFFAOYSA-N -1 2 195.174 1.095 50 0 ADAALM O=C([O-])c1ccccc1S 284503 342932826 /nfs/dbraw/zinc/93/28/26/342932826.db2.gz NBOMNTLFRHMDEZ-UHFFFAOYSA-N -1 2 154.190 1.674 50 0 in-man ADAALM CCc1c[nH+]c(C(=O)[O-])c(C(=O)[O-])c1 2545270 342975658 /nfs/dbraw/zinc/97/56/58/342975658.db2.gz MTAVBTGOXNGCJR-UHFFFAOYSA-N -1 2 195.174 1.040 50 0 ADAALM CCCC[C@@H](CC(=O)O)C(=O)[O-] 2566746 342977262 /nfs/dbraw/zinc/97/72/62/342977262.db2.gz WOPLHDNLGYOSPG-LURJTMIESA-N -1 2 174.196 1.352 50 0 ADAALM CCCC[C@H](CC(=O)O)C(=O)[O-] 3198940 342982045 /nfs/dbraw/zinc/98/20/45/342982045.db2.gz WOPLHDNLGYOSPG-ZCFIWIBFSA-N -1 2 174.196 1.352 50 0 in-vitro ADAALM CC1=C(C)CC(C(=O)O)=C(C(=O)[O-])C1 4085190 342986930 /nfs/dbraw/zinc/98/69/30/342986930.db2.gz CXHFKXRCTVOEJB-UHFFFAOYSA-N -1 2 196.202 1.582 50 0 ADAALM C[C@H]1CC(C(=O)O)=C(C(=O)[O-])[C@H](C)C1 4582523 342993160 /nfs/dbraw/zinc/99/31/60/342993160.db2.gz BXEHASASRLOLKY-PHDIDXHHSA-N -1 2 198.218 1.518 50 0 ADAALM Cc1cccc(C(C(=O)[O-])C(=O)O)c1 49807294 343276977 /nfs/dbraw/zinc/27/69/77/343276977.db2.gz CXRZJZLXMKBNMA-UHFFFAOYSA-N -1 2 194.186 1.248 50 0 ADAALM CCCC1CC(C(=O)[O-])(C(=O)O)C1 85393759 343643137 /nfs/dbraw/zinc/64/31/37/343643137.db2.gz PWSKSHFYEQXIIB-UHFFFAOYSA-N -1 2 186.207 1.352 50 0 ADAALM O=[P@]([O-])(O)Oc1ccccc1 1529512 351286373 /nfs/dbraw/zinc/28/63/73/351286373.db2.gz CMPQUABWPXYYSH-UHFFFAOYSA-N -1 2 174.092 1.158 50 0 in-vivo ADAALM O=[P@@]([O-])(O)Oc1ccccc1 1529512 351286371 /nfs/dbraw/zinc/28/63/71/351286371.db2.gz CMPQUABWPXYYSH-UHFFFAOYSA-N -1 2 174.092 1.158 50 0 in-vivo ADAALM O=[P@@]([O-])(O)c1ccc(Cl)cc1 1591865 351289142 /nfs/dbraw/zinc/28/91/42/351289142.db2.gz MVCIBABYNNIPFI-UHFFFAOYSA-N -1 2 192.538 1.143 50 0 ADAALM O=[P@]([O-])(O)c1ccc(Cl)cc1 1591865 351289144 /nfs/dbraw/zinc/28/91/44/351289144.db2.gz MVCIBABYNNIPFI-UHFFFAOYSA-N -1 2 192.538 1.143 50 0 ADAALM CC(C)C[C@@H](CC(=O)O)C(=O)[O-] 2392198 351307048 /nfs/dbraw/zinc/30/70/48/351307048.db2.gz PIYZBBVETVKTQT-LURJTMIESA-N -1 2 174.196 1.208 50 0 in-vitro ADAALM CC(C)=CCO[P@@](=O)([O-])O 2526571 351309222 /nfs/dbraw/zinc/30/92/22/351309222.db2.gz MQCJHQBRIPSIKA-UHFFFAOYSA-N -1 2 166.113 1.062 50 0 in-vitro ADAALM CC(C)=CCO[P@](=O)([O-])O 2526571 351309227 /nfs/dbraw/zinc/30/92/27/351309227.db2.gz MQCJHQBRIPSIKA-UHFFFAOYSA-N -1 2 166.113 1.062 50 0 in-vitro ADAALM O=[P@@]([O-])(O)C(F)(F)C(F)(F)F 3957751 351324085 /nfs/dbraw/zinc/32/40/85/351324085.db2.gz XLWUDBRTNPGWDQ-UHFFFAOYSA-N -1 2 199.999 1.319 50 0 ADAALM O=[P@]([O-])(O)C(F)(F)C(F)(F)F 3957751 351324089 /nfs/dbraw/zinc/32/40/89/351324089.db2.gz XLWUDBRTNPGWDQ-UHFFFAOYSA-N -1 2 199.999 1.319 50 0 ADAALM C[C@@H]1CC(C(=O)O)=C(C(=O)[O-])[C@H](C)C1 4582524 351330872 /nfs/dbraw/zinc/33/08/72/351330872.db2.gz BXEHASASRLOLKY-NTSWFWBYSA-N -1 2 198.218 1.518 50 0 ADAALM C[C@@H]1CC(C(=O)O)=C(C(=O)[O-])[C@@H](C)C1 4582522 351331321 /nfs/dbraw/zinc/33/13/21/351331321.db2.gz BXEHASASRLOLKY-WDSKDSINSA-N -1 2 198.218 1.518 50 0 ADAALM