smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1ccc(/C=C/C(=O)c2ccc([O-])cc2)cc1 ZINC000005128114 170068867 /nfs/dbraw/zinc/06/88/67/170068867.db2.gz UAJSXFMZIHSLKG-NYYWCZLTSA-N -1 1 270.353 4.010 50 30 CIEAMM C=CCn1c(=S)[n-]nc1-c1csc2ccccc12 ZINC000006492928 170206474 /nfs/dbraw/zinc/20/64/74/170206474.db2.gz SZKCWDGVAHFHQH-UHFFFAOYSA-N -1 1 273.386 4.008 50 30 CIEAMM CC(C)C1=C([O-])C(=O)c2c(ccc3c2CCCC3(C)C)C1=O ZINC000072111477 176317550 /nfs/dbraw/zinc/31/75/50/176317550.db2.gz BIDSIGUBHQOWEC-UHFFFAOYSA-N -1 1 298.382 4.148 50 30 CIEAMM O=C1c2ccc([O-])cc2CC/C1=C/c1cccc(Cl)c1 ZINC000096315803 567141655 /nfs/dbraw/zinc/14/16/55/567141655.db2.gz PBGJHHLJUVMPIO-JYRVWZFOSA-N -1 1 284.742 4.258 50 30 CIEAMM CC(C)(C)c1ccc(C(=O)Oc2ccc(/C=N/[O-])cc2)cc1 ZINC000000451411 567831019 /nfs/dbraw/zinc/83/10/19/567831019.db2.gz FGQIFPBWQHWYJO-XDHOZWIPSA-N -1 1 297.354 4.011 50 30 CIEAMM CC(C)c1ccc(/C=C2\Oc3cc([O-])ccc3C2=O)cc1 ZINC000012858545 567116970 /nfs/dbraw/zinc/11/69/70/567116970.db2.gz MOSPYQJGWFNPLZ-MFOYZWKCSA-N -1 1 280.323 4.132 50 30 CIEAMM CC(/C=C\C(=O)c1ccc([O-])cc1)=C/c1ccccc1 ZINC000096133887 185104433 /nfs/dbraw/zinc/10/44/33/185104433.db2.gz BGQVKVAIFSUUCG-BZHJKGMVSA-N -1 1 264.324 4.235 50 30 CIEAMM Cc1ccc([O-])c(C(=O)/C=C/C=C\c2ccccc2)c1 ZINC000006167694 170180061 /nfs/dbraw/zinc/18/00/61/170180061.db2.gz PGDIWOVYIAWDDQ-VTBWALSUSA-N -1 1 264.324 4.153 50 30 CIEAMM Cc1ccc([O-])c(C(=O)/C=C/c2ccc(Cl)cc2)c1 ZINC000004252518 567191914 /nfs/dbraw/zinc/19/19/14/567191914.db2.gz RUEZDYKXSCQWCS-WEVVVXLNSA-N -1 1 272.731 4.250 50 30 CIEAMM CSc1ccc(/C=C(/C)C(=O)c2ccc([O-])cc2)cc1 ZINC000006360588 170195117 /nfs/dbraw/zinc/19/51/17/170195117.db2.gz SBEJCBJZTCDUOH-QXMHVHEDSA-N -1 1 284.380 4.400 50 30 CIEAMM O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc([O-])cc1 ZINC000006647646 170221816 /nfs/dbraw/zinc/22/18/16/170221816.db2.gz PWZXRLJPNZIKGI-JXMROGBWSA-N -1 1 292.256 4.307 50 30 CIEAMM [O-]/N=C/c1c(OCc2ccccc2)ccc2ccccc21 ZINC000006927461 170256172 /nfs/dbraw/zinc/25/61/72/170256172.db2.gz GODSLXIRMVBKLE-XDHOZWIPSA-N -1 1 277.323 4.227 50 30 CIEAMM CCCCCCCc1cc([O-])c2c(C)cc(=O)oc2c1 ZINC000002765705 520069864 /nfs/dbraw/zinc/06/98/64/520069864.db2.gz WDQSLCXJCINJGS-UHFFFAOYSA-N -1 1 274.360 4.320 50 30 CIEAMM COc1ccc([O-])c(C(=O)/C=C/c2cc3ccccc3o2)c1 ZINC000004026651 566974845 /nfs/dbraw/zinc/97/48/45/566974845.db2.gz NBKUUVAJLSZOMN-VQHVLOKHSA-N -1 1 294.306 4.043 50 30 CIEAMM O=C1c2ccccc2C(=O)C(CCC[C@@H]2CC=CCC2)=C1[O-] ZINC000000402471 567055916 /nfs/dbraw/zinc/05/59/16/567055916.db2.gz OUZGKDMYPJCZEZ-CYBMUJFWSA-N -1 1 296.366 4.404 50 30 CIEAMM [O-]/N=C(/c1ccc(Cl)cc1)[C@@H]1C[C@H]1c1ccccc1 ZINC000005684715 170128428 /nfs/dbraw/zinc/12/84/28/170128428.db2.gz WFQZPHNZEAURIF-AKGDMDMESA-N -1 1 271.747 4.322 50 30 CIEAMM C=CCn1c(=S)[n-]nc1-c1cc2cc(Cl)ccc2o1 ZINC000006761237 170241541 /nfs/dbraw/zinc/24/15/41/170241541.db2.gz DWRAFHXPDJRPTE-UHFFFAOYSA-N -1 1 291.763 4.193 50 30 CIEAMM O=C1c2ccc([O-])cc2O/C1=C\c1cccc2ccccc12 ZINC000000938722 567835454 /nfs/dbraw/zinc/83/54/54/567835454.db2.gz GAJFCKUZXOBABE-ZDLGFXPLSA-N -1 1 288.302 4.162 50 30 CIEAMM N#Cc1ccccc1N=Cc1c([O-])ccc2ccccc12 ZINC000252463086 570270249 /nfs/dbraw/zinc/27/02/49/570270249.db2.gz YUIYFCPUVIASRH-UHFFFAOYSA-N -1 1 272.307 4.168 50 30 CIEAMM Cc1ccc([O-])c(C(=O)/C=C/c2cc3ccccc3o2)c1 ZINC000004024274 570330683 /nfs/dbraw/zinc/33/06/83/570330683.db2.gz XBBPYSFORQWTLD-VQHVLOKHSA-N -1 1 278.307 4.343 50 30 CIEAMM O=C(/C=C\c1cccc2ccccc12)c1ccc([O-])cc1 ZINC000096766223 185112431 /nfs/dbraw/zinc/11/24/31/185112431.db2.gz FDLCWJSUCSSVIY-RAXLEYEMSA-N -1 1 274.319 4.442 50 30 CIEAMM [O-]/N=C(/c1ccc(Cl)cc1)[C@H]1C[C@@H]1c1ccccc1 ZINC000013140598 567116554 /nfs/dbraw/zinc/11/65/54/567116554.db2.gz WFQZPHNZEAURIF-ZZTOHSHTSA-N -1 1 271.747 4.322 50 30 CIEAMM [O-]/N=C(/c1ccc(Cl)cc1)[C@@H]1C[C@@H]1c1ccccc1 ZINC000013140597 567116631 /nfs/dbraw/zinc/11/66/31/567116631.db2.gz WFQZPHNZEAURIF-RRNJOWJLSA-N -1 1 271.747 4.322 50 30 CIEAMM N#Cc1ccccc1/N=C/c1c([O-])ccc2ccccc12 ZINC000000046274 567816965 /nfs/dbraw/zinc/81/69/65/567816965.db2.gz YUIYFCPUVIASRH-UDWIEESQSA-N -1 1 272.307 4.168 50 30 CIEAMM Cc1cc([O-])cc2c1C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000011865319 567928522 /nfs/dbraw/zinc/92/85/22/567928522.db2.gz SGDHFYQEWFSRTO-SXGWCWSVSA-N -1 1 292.290 4.063 50 30 CIEAMM CC(=C\c1ccccc1)/C=C\C(=O)c1ccc([O-])cc1 ZINC000096133886 185104596 /nfs/dbraw/zinc/10/45/96/185104596.db2.gz BGQVKVAIFSUUCG-ZFVREGAWSA-N -1 1 264.324 4.235 50 30 CIEAMM O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc([O-])cc1 ZINC000005128092 170068613 /nfs/dbraw/zinc/06/86/13/170068613.db2.gz PSGRSYNLPDCMGL-XCVCLJGOSA-N -1 1 292.256 4.307 50 30 CIEAMM O=C(/C=C/c1cccc2ccccc12)c1ccc([O-])cc1 ZINC000006338445 170193763 /nfs/dbraw/zinc/19/37/63/170193763.db2.gz FDLCWJSUCSSVIY-JLHYYAGUSA-N -1 1 274.319 4.442 50 30 CIEAMM CC(C)(C)c1ccc([O-])c(/N=C/c2ccccc2[N+](=O)[O-])c1 ZINC000008566504 170340712 /nfs/dbraw/zinc/34/07/12/170340712.db2.gz JPOCSMNALMCLBN-WOJGMQOQSA-N -1 1 298.342 4.349 50 30 CIEAMM [O-]c1ccc(Cl)cc1N=Cc1ccc(Cl)cc1 ZINC000252608513 567065157 /nfs/dbraw/zinc/06/51/57/567065157.db2.gz HKWKIJQGNGYNRF-UHFFFAOYSA-N -1 1 266.127 4.450 50 30 CIEAMM CC(C)CCCCC1=C([O-])C(=O)c2ccccc2C1=O ZINC000004552426 567858008 /nfs/dbraw/zinc/85/80/08/567858008.db2.gz APAMNDYGHJWMQU-UHFFFAOYSA-N -1 1 272.344 4.094 50 30 CIEAMM O=C(/C=C/c1c(F)cccc1Cl)c1ccc([O-])cc1 ZINC000005071941 170063716 /nfs/dbraw/zinc/06/37/16/170063716.db2.gz UYFBYCDIONYXGW-CMDGGOBGSA-N -1 1 276.694 4.081 50 30 CIEAMM CCCOc1ccc(/C=C/C(=O)c2ccc([O-])cc2)cc1 ZINC000007718028 170298992 /nfs/dbraw/zinc/29/89/92/170298992.db2.gz WBRXKXFSWKFCAM-LFYBBSHMSA-N -1 1 282.339 4.077 50 30 CIEAMM O=C1c2ccccc2C(=O)C(CCC[C@H]2CC=CCC2)=C1[O-] ZINC000000402472 567055394 /nfs/dbraw/zinc/05/53/94/567055394.db2.gz OUZGKDMYPJCZEZ-ZDUSSCGKSA-N -1 1 296.366 4.404 50 30 CIEAMM CCCCCCCCCC(=O)c1ccc([O-])c(O)c1 ZINC000100684776 256890837 /nfs/dbraw/zinc/89/08/37/256890837.db2.gz MAAOXUGFTUYHFV-UHFFFAOYSA-N -1 1 264.365 4.421 50 30 CIEAMM CCCCCCCCCC(=O)c1ccc([O-])cc1O ZINC000008383155 170334239 /nfs/dbraw/zinc/33/42/39/170334239.db2.gz YEKIKCBSXLCQDX-UHFFFAOYSA-N -1 1 264.365 4.421 50 30 CIEAMM [O-]N=Cc1c(OCc2ccccc2)ccc2ccccc21 ZINC000252605879 567065944 /nfs/dbraw/zinc/06/59/44/567065944.db2.gz GODSLXIRMVBKLE-UHFFFAOYSA-N -1 1 277.323 4.227 50 30 CIEAMM CCCCCCCCCCC[C@H]1N[C@H](C(=O)[O-])CS1 ZINC000043393801 567892320 /nfs/dbraw/zinc/89/23/20/567892320.db2.gz FNBSOIBCKUUVJJ-KBPBESRZSA-N -1 1 287.469 4.023 50 30 in-vitro CIEAMM CCCCCCCc1c([O-])c2cccc3c2n(c1=O)CCC3 ZINC000100402266 567913108 /nfs/dbraw/zinc/91/31/08/567913108.db2.gz SHOKFEOCBCYCRK-UHFFFAOYSA-N -1 1 299.414 4.166 50 30 CIEAMM N#Cc1cc(-c2ccccc2)oc1/N=C/c1ccccc1[O-] ZINC000084459707 570253192 /nfs/dbraw/zinc/25/31/92/570253192.db2.gz YGKAPNHRYVQTIE-UDWIEESQSA-N -1 1 288.306 4.274 50 30 CIEAMM Cc1cc(O)c(C=Nc2cc(Cl)ccc2[O-])cc1C ZINC000252625071 567068225 /nfs/dbraw/zinc/06/82/25/567068225.db2.gz QCHGWXQODBRQJO-UHFFFAOYSA-N -1 1 275.735 4.119 50 30 CIEAMM CC(C)(C)c1ccc(/C=C2\Oc3cc([O-])ccc3C2=O)cc1 ZINC000013109283 567864996 /nfs/dbraw/zinc/86/49/96/567864996.db2.gz RWJCELGQGGFLBR-YVLHZVERSA-N -1 1 294.350 4.306 50 30 CIEAMM C/C(=N\[O-])c1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000012379011 567881176 /nfs/dbraw/zinc/88/11/76/567881176.db2.gz FHQWUXGVXQONSV-FYJGNVAPSA-N -1 1 289.338 4.009 50 30 CIEAMM C=CCn1c(=S)[n-]nc1-c1ccc(C(C)(C)C)cc1 ZINC000000406025 169632504 /nfs/dbraw/zinc/63/25/04/169632504.db2.gz DWHZDECQMUUDJV-UHFFFAOYSA-N -1 1 273.405 4.091 50 30 CIEAMM O=[N+]([O-])c1ccccc1/N=C/c1c([O-])ccc2ccccc21 ZINC000004728871 170007125 /nfs/dbraw/zinc/00/71/25/170007125.db2.gz CTIKGPWENOIXPX-WOJGMQOQSA-N -1 1 292.294 4.204 50 30 CIEAMM CCCCCCCCCCC[C@@H]1N[C@H](C(=O)[O-])CS1 ZINC000043552651 260188441 /nfs/dbraw/zinc/18/84/41/260188441.db2.gz FNBSOIBCKUUVJJ-UONOGXRCSA-N -1 1 287.469 4.023 50 30 in-vitro CIEAMM CSc1ccc(/C=C(\C)C(=O)c2ccc([O-])cc2)cc1 ZINC000025435741 566838576 /nfs/dbraw/zinc/83/85/76/566838576.db2.gz SBEJCBJZTCDUOH-VAWYXSNFSA-N -1 1 284.380 4.400 50 30 CIEAMM CC(C)c1ccc(C2=C([O-])c3ccccc3C(=O)C2=O)cc1 ZINC000018116959 567876429 /nfs/dbraw/zinc/87/64/29/567876429.db2.gz VFHFCSCHZXKFJE-UHFFFAOYSA-N -1 1 292.334 4.158 50 30 CIEAMM Cc1oc(/N=C/c2c([O-])ccc3ccccc32)c(C#N)c1C ZINC000100172785 567912373 /nfs/dbraw/zinc/91/23/73/567912373.db2.gz UVBLBJBYHJFOCM-KEBDBYFISA-N -1 1 290.322 4.378 50 30 CIEAMM [O-]c1ccc(Cl)cc1/N=C/c1cccc(Cl)c1 ZINC000097958251 230388650 /nfs/dbraw/zinc/38/86/50/230388650.db2.gz UTVUDWJOISVXCB-LZYBPNLTSA-N -1 1 266.127 4.450 50 30 CIEAMM O=C(/C=C\c1ccc(Cl)s1)c1ccc([O-])cc1 ZINC000096939502 185133091 /nfs/dbraw/zinc/13/30/91/185133091.db2.gz KFVBZNRVLDUKJW-ALCCZGGFSA-N -1 1 264.733 4.003 50 30 CIEAMM Cc1ccc([O-])c(C(=O)/C=C/C=C/c2ccccc2)c1 ZINC000002178990 567845091 /nfs/dbraw/zinc/84/50/91/567845091.db2.gz PGDIWOVYIAWDDQ-NXZHAISVSA-N -1 1 264.324 4.153 50 30 CIEAMM O=C1c2ccc([O-])cc2CC/C1=C\c1cccc(Cl)c1 ZINC000058162199 567895299 /nfs/dbraw/zinc/89/52/99/567895299.db2.gz PBGJHHLJUVMPIO-MDWZMJQESA-N -1 1 284.742 4.258 50 30 CIEAMM C=CCc1cccc(/C=N/c2sc(C)c(C)c2C#N)c1[O-] ZINC000000060434 570251189 /nfs/dbraw/zinc/25/11/89/570251189.db2.gz BADAGJQYMKMOKG-VXLYETTFSA-N -1 1 296.395 4.421 50 30 CIEAMM O=C(/C=C/c1ccc2ccccc2c1)c1ccc([O-])cc1 ZINC000005128137 170068731 /nfs/dbraw/zinc/06/87/31/170068731.db2.gz TYKWYLJZINXPQV-WUXMJOGZSA-N -1 1 274.319 4.442 50 30 CIEAMM CC(C)c1ccc(/C=C/C(=O)c2ccc([O-])cc2)cc1 ZINC000006633745 170220299 /nfs/dbraw/zinc/22/02/99/170220299.db2.gz HGQUTJXFBWOUHB-LFYBBSHMSA-N -1 1 266.340 4.412 50 30 CIEAMM O=C(/C=C\c1ccc(C(F)(F)F)cc1)c1ccc([O-])cc1 ZINC000033472145 518198034 /nfs/dbraw/zinc/19/80/34/518198034.db2.gz PSGRSYNLPDCMGL-KMKOMSMNSA-N -1 1 292.256 4.307 50 30 CIEAMM C=CCn1c(=S)[n-]nc1-c1csc2c1CCCCC2 ZINC000019737339 566925820 /nfs/dbraw/zinc/92/58/20/566925820.db2.gz QVBYKDHQMHWPQW-UHFFFAOYSA-N -1 1 291.445 4.124 50 30 CIEAMM CCCCCCCCCCCC[P@](=O)([O-])O ZINC000001600143 567839459 /nfs/dbraw/zinc/83/94/59/567839459.db2.gz SVMUEEINWGBIPD-UHFFFAOYSA-N -1 1 250.319 4.085 50 30 in-vivo CIEAMM CC(C)(C)c1ccc(/C=C2/Oc3cc([O-])ccc3C2=O)cc1 ZINC000000534831 570287093 /nfs/dbraw/zinc/28/70/93/570287093.db2.gz RWJCELGQGGFLBR-LICLKQGHSA-N -1 1 294.350 4.306 50 30 CIEAMM CC(/C=C/C(=O)c1ccc([O-])cc1)=C/c1ccccc1 ZINC000048333083 570297169 /nfs/dbraw/zinc/29/71/69/570297169.db2.gz BGQVKVAIFSUUCG-QSYVVUFSSA-N -1 1 264.324 4.235 50 30 CIEAMM CC(/C=C/C(=O)c1ccc([O-])cc1)=C\c1ccccc1 ZINC000096133888 185104395 /nfs/dbraw/zinc/10/43/95/185104395.db2.gz BGQVKVAIFSUUCG-MZXMXVKLSA-N -1 1 264.324 4.235 50 30 CIEAMM C=C(C)Cn1c(-c2ccc(C(C)(C)C)cc2)n[n-]c1=S ZINC000004851418 170030358 /nfs/dbraw/zinc/03/03/58/170030358.db2.gz GLSITHPKPLBGIG-UHFFFAOYSA-N -1 1 287.432 4.481 50 30 CIEAMM [O-]/N=C(/c1ccc(Cl)cc1)[C@H]1C[C@H]1c1ccccc1 ZINC000005684684 170128322 /nfs/dbraw/zinc/12/83/22/170128322.db2.gz WFQZPHNZEAURIF-FYLTZNRMSA-N -1 1 271.747 4.322 50 30 CIEAMM CCCCCCCCc1c(O)c2ccccc2[nH]c1=O ZINC000002097812 567042571 /nfs/dbraw/zinc/04/25/71/567042571.db2.gz MADBCVDZBOSDPP-UHFFFAOYSA-N -1 1 273.376 4.137 50 30 CIEAMM CCCCCCCCc1c([O-])[nH]c2ccccc2c1=O ZINC000002097812 567042576 /nfs/dbraw/zinc/04/25/76/567042576.db2.gz MADBCVDZBOSDPP-UHFFFAOYSA-N -1 1 273.376 4.137 50 30 CIEAMM CCCCCCCCc1c([O-])c2ccccc2[nH]c1=O ZINC000002097812 567042580 /nfs/dbraw/zinc/04/25/80/567042580.db2.gz MADBCVDZBOSDPP-UHFFFAOYSA-N -1 1 273.376 4.137 50 30 CIEAMM Cc1ccc([O-])c(C(=O)/C=C/c2ccccc2Cl)c1 ZINC000004279036 567192939 /nfs/dbraw/zinc/19/29/39/567192939.db2.gz CMDBUDPHAZHHJK-VQHVLOKHSA-N -1 1 272.731 4.250 50 30 CIEAMM