smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2ccccc2nc1C(=O)c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1 ZINC000000858197 219331725 /nfs/dbraw/zinc/33/17/25/219331725.db2.gz ODYGHZIKAGIGIN-UHFFFAOYSA-N -1 3 364.489 5.105 40 0 FKABHM [O-]c1cc2ccccc2cc1-c1nnc(SCc2ccc(Cl)cc2)o1 ZINC000000892352 206138511 /nfs/dbraw/zinc/13/85/11/206138511.db2.gz ORCOTQBATSVMIW-UHFFFAOYSA-N -1 3 368.845 5.541 40 0 FKABHM Cc1cc(S(=O)c2cc(C)cc(C(C)(C)C)c2O)c([O-])c(C(C)(C)C)c1 ZINC000001085208 219367573 /nfs/dbraw/zinc/36/75/73/219367573.db2.gz UYCYHQZXSNDUEK-UHFFFAOYSA-N -1 3 374.546 5.476 40 0 FKABHM Cc1cc([O-])c(C(=O)CSc2ccc(Cl)cc2)cc1Br ZINC000001102031 219369275 /nfs/dbraw/zinc/36/92/75/219369275.db2.gz LDHSAVFKKNSRKP-UHFFFAOYSA-N -1 3 371.683 5.092 40 0 FKABHM [O-]c1ccccc1-c1nnc(SCc2ccc(Cl)c(Cl)c2)o1 ZINC000001224418 219391125 /nfs/dbraw/zinc/39/11/25/219391125.db2.gz NRLMUFNGQFLXER-UHFFFAOYSA-N -1 3 353.230 5.041 40 0 FKABHM Cc1cc(C)c(O)c(Cc2cccc(Cc3cc(C)cc(C)c3O)c2[O-])c1 ZINC000001679639 210365214 /nfs/dbraw/zinc/36/52/14/210365214.db2.gz ZBVMHRPGUVTUBV-UHFFFAOYSA-N -1 3 362.469 5.219 40 0 in-vitro FKABHM COc1ccc(-c2c/c(=N/c3ccc([O-])cc3)c3cc(C)ccc3o2)cc1 ZINC000001780685 570507517 /nfs/dbraw/zinc/50/75/17/570507517.db2.gz FJOZAEUXICCING-FLFQWRMESA-N -1 3 357.409 5.355 40 0 FKABHM CCOc1ccc2c(c1)oc(=O)c(-c1ccc([O-])cc1)c2-c1ccccc1 ZINC000002573923 204044780 /nfs/dbraw/zinc/04/47/80/204044780.db2.gz SSZKULMJZXTFPJ-UHFFFAOYSA-N -1 3 358.393 5.231 40 0 FKABHM [O-]c1cc(OC2CCCCC2)ccc1-c1csc(-c2ccccc2)n1 ZINC000005604589 263342276 /nfs/dbraw/zinc/34/22/76/263342276.db2.gz XAMMKBAFAQNDHW-UHFFFAOYSA-N -1 3 351.471 5.894 40 0 FKABHM O=C(Nc1cccc2ccccc21)Nc1cc(C2CCCCC2)ccc1[O-] ZINC000005605017 263342564 /nfs/dbraw/zinc/34/25/64/263342564.db2.gz BCQLSBLFEHARLS-UHFFFAOYSA-N -1 3 360.457 6.237 40 0 FKABHM Cc1ccc([N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1Cl ZINC000005795378 204225790 /nfs/dbraw/zinc/22/57/90/204225790.db2.gz OFGYITTZXFNSSB-UHFFFAOYSA-N -1 3 373.861 5.242 40 0 FKABHM Cc1cc([O-])c(C(C)(C)c2c(O)cc(C)cc2C(C)(C)C)c(C(C)(C)C)c1 ZINC000005959496 570968424 /nfs/dbraw/zinc/96/84/24/570968424.db2.gz BKDDOQRYGFPHLE-UHFFFAOYSA-N -1 3 368.561 6.636 40 0 FKABHM CCCCSCc1nc2c(c(=O)[n-]1)C1(CCCCC1)Cc1ccccc1-2 ZINC000006620824 204256895 /nfs/dbraw/zinc/25/68/95/204256895.db2.gz CQKDPOGLHFFHLZ-UHFFFAOYSA-N -1 3 368.546 5.228 40 0 FKABHM Cc1nn2c(c1-c1ccccc1)N=C(c1ccccc1[O-])C[C@H]2c1ccco1 ZINC000008570224 263356110 /nfs/dbraw/zinc/35/61/10/263356110.db2.gz LPVABECGBHSBRM-IBGZPJMESA-N -1 3 369.424 5.271 40 0 FKABHM Cc1nn2c(c1-c1ccccc1)N=C(c1ccccc1[O-])C[C@@H]2c1ccco1 ZINC000008570225 263356352 /nfs/dbraw/zinc/35/63/52/263356352.db2.gz LPVABECGBHSBRM-LJQANCHMSA-N -1 3 369.424 5.271 40 0 FKABHM Cc1ccc2c(c1)sc(C(=O)[N-]c1nnc(-c3ccccc3)o1)c2Cl ZINC000009062141 571302270 /nfs/dbraw/zinc/30/22/70/571302270.db2.gz GKZVABNPZDTCQW-UHFFFAOYSA-N -1 3 369.833 5.165 40 0 FKABHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(-c3ccccc3)cc2)cc1C ZINC000012042437 571281536 /nfs/dbraw/zinc/28/15/36/571281536.db2.gz OCZAQUWHIUIKCY-UHFFFAOYSA-N -1 3 351.471 5.080 40 0 FKABHM Nc1c(-c2nc3ccccc3[n-]2)sc(=S)n1-c1ccc(Cl)cc1 ZINC000013220280 211028145 /nfs/dbraw/zinc/02/81/45/211028145.db2.gz IGIAYWXMEXEKNP-UHFFFAOYSA-N -1 3 358.879 5.047 40 0 FKABHM O=S(=O)(Cc1c(Cl)cccc1Cl)[N-]c1cccc2ccccc21 ZINC000013678523 220084294 /nfs/dbraw/zinc/08/42/94/220084294.db2.gz JGWHZSPDEGLTQT-UHFFFAOYSA-N -1 3 366.269 5.089 40 0 FKABHM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3)cc2)cc1 ZINC000014256843 570816699 /nfs/dbraw/zinc/81/66/99/570816699.db2.gz LBBLMTXCPDGIJD-UHFFFAOYSA-N -1 3 367.470 5.403 40 0 FKABHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(Oc3ccccc3)cc2)c(C)c1 ZINC000014256858 570845389 /nfs/dbraw/zinc/84/53/89/570845389.db2.gz OVVBXXQXACAQFF-UHFFFAOYSA-N -1 3 367.470 5.205 40 0 FKABHM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)Sc2ccccc2O3)cc1 ZINC000016310573 220182577 /nfs/dbraw/zinc/18/25/77/220182577.db2.gz JZRLNWHFRJUMEC-UHFFFAOYSA-N -1 3 369.467 5.053 40 0 FKABHM CCc1cc(-c2snc(C)c2-c2ccc(OC)cc2)c([O-])cc1OC ZINC000016756725 220193604 /nfs/dbraw/zinc/19/36/04/220193604.db2.gz IKONQGGVOXGNSB-UHFFFAOYSA-N -1 3 355.459 5.071 40 0 FKABHM CCc1cccc(C)c1[N-]S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000020043672 211265900 /nfs/dbraw/zinc/26/59/00/211265900.db2.gz RURSQVBKYHDUMD-UHFFFAOYSA-N -1 3 367.470 5.151 40 0 FKABHM CC(C)c1ccccc1[N-]S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000020457357 263380594 /nfs/dbraw/zinc/38/05/94/263380594.db2.gz MQVVZLJRRKHTTA-UHFFFAOYSA-N -1 3 367.470 5.403 40 0 FKABHM Cc1cc(C)c([N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)c(C)c1 ZINC000020493608 211283293 /nfs/dbraw/zinc/28/32/93/211283293.db2.gz GBKKRULMHJOORD-UHFFFAOYSA-N -1 3 367.470 5.205 40 0 FKABHM Cc1cc(NC(=O)C(C)(C)C)cc(-c2nc3cc(C(C)C)ccc3o2)c1[O-] ZINC000020980391 570884839 /nfs/dbraw/zinc/88/48/39/570884839.db2.gz HOUUWPXTXSOCTI-UHFFFAOYSA-N -1 3 366.461 5.617 40 0 FKABHM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(Nc3ccccc3)cc2)cc1 ZINC000022259174 220381286 /nfs/dbraw/zinc/38/12/86/220381286.db2.gz CEPQSMVJTMOGAP-UHFFFAOYSA-N -1 3 366.486 5.354 40 0 FKABHM CC(C)c1ccc([N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000022534172 211354835 /nfs/dbraw/zinc/35/48/35/211354835.db2.gz UQTCSIPZLZBSMN-UHFFFAOYSA-N -1 3 367.470 5.403 40 0 FKABHM Cc1ccc(/C=C/c2nc(-c3ccccc3[O-])n(-c3ccccc3)n2)cc1 ZINC000024543493 571147973 /nfs/dbraw/zinc/14/79/73/571147973.db2.gz NBWDNEWENUPIPS-FOCLMDBBSA-N -1 3 353.425 5.119 40 0 FKABHM Cc1ccc(C(=O)Nc2cc(C(C)C)c([O-])c(Br)c2C)cc1 ZINC000026787204 571008355 /nfs/dbraw/zinc/00/83/55/571008355.db2.gz BZGPTOXRQVILGC-UHFFFAOYSA-N -1 3 362.267 5.147 40 0 FKABHM Cc1cc(NC(=O)CC(C)C)cc(-c2nc3cc(C(C)C)ccc3o2)c1[O-] ZINC000030826396 571151017 /nfs/dbraw/zinc/15/10/17/571151017.db2.gz QTPASVOCYQJAGW-UHFFFAOYSA-N -1 3 366.461 5.617 40 0 FKABHM CCCCC(=O)Nc1cc(C)c([O-])c(-c2nc3cc(C(C)C)ccc3o2)c1 ZINC000030827039 571151019 /nfs/dbraw/zinc/15/10/19/571151019.db2.gz NMRHYMWGBQGJFK-UHFFFAOYSA-N -1 3 366.461 5.761 40 0 FKABHM CCCCCC(=O)Nc1cc(C)c([O-])c(-c2nc3ccccc3s2)c1 ZINC000030830600 571151088 /nfs/dbraw/zinc/15/10/88/571151088.db2.gz FHZSXPXZNWONFK-UHFFFAOYSA-N -1 3 354.475 5.496 40 0 FKABHM Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[n-]c3=S)cc1Cl ZINC000053944076 205196581 /nfs/dbraw/zinc/19/65/81/205196581.db2.gz IJMKTOUHQVAGAX-UHFFFAOYSA-N -1 3 351.862 5.338 40 0 FKABHM CCCCCn1c([O-])c(C(=O)c2cccc3ccccc32)c2ccccc21 ZINC000064858553 221155028 /nfs/dbraw/zinc/15/50/28/221155028.db2.gz LSYJCVSGIQLLKF-UHFFFAOYSA-N -1 3 357.453 5.921 40 0 in-vitro FKABHM CCCCCn1cc(C(=O)c2cccc3ccccc32)c2c1cccc2[O-] ZINC000064858557 212047279 /nfs/dbraw/zinc/04/72/79/212047279.db2.gz DFIOKCGWOUDFRF-UHFFFAOYSA-N -1 3 357.453 5.921 40 0 in-vitro FKABHM CCCCC(=O)Nc1cc(C)c([O-])c(-c2nc3cc(CC)ccc3o2)c1 ZINC000070462021 210062841 /nfs/dbraw/zinc/06/28/41/210062841.db2.gz SMWBSMVJQUPKCG-UHFFFAOYSA-N -1 3 352.434 5.200 40 0 FKABHM CCCCCC(=O)Nc1cc(C)c([O-])c(-c2nc3cc(CC)ccc3o2)c1 ZINC000070462022 571051701 /nfs/dbraw/zinc/05/17/01/571051701.db2.gz RIJXKTFIXTULAE-UHFFFAOYSA-N -1 3 366.461 5.590 40 0 FKABHM CCCCCC(=O)Nc1cc(C)c([O-])c(-c2nc3cc(C)ccc3o2)c1 ZINC000070462023 571052015 /nfs/dbraw/zinc/05/20/15/571052015.db2.gz FPNQFLSPFKYXQN-UHFFFAOYSA-N -1 3 352.434 5.336 40 0 FKABHM Cc1cc(NC(=O)C(C)C)cc(-c2nc3cc(C(C)C)ccc3o2)c1[O-] ZINC000070462028 571051775 /nfs/dbraw/zinc/05/17/75/571051775.db2.gz NUSLRFJUUWMPEI-UHFFFAOYSA-N -1 3 352.434 5.227 40 0 FKABHM CCc1ccc2oc(-c3cc(NC(=O)C(C)(C)C)cc(C)c3[O-])nc2c1 ZINC000070462029 571051977 /nfs/dbraw/zinc/05/19/77/571051977.db2.gz DXOGEUBRHCKJAU-UHFFFAOYSA-N -1 3 352.434 5.056 40 0 FKABHM CCc1ccc2oc(-c3cc(NC(=O)CC(C)C)cc(C)c3[O-])nc2c1 ZINC000070462034 210064293 /nfs/dbraw/zinc/06/42/93/210064293.db2.gz DSTVIMDKHBRLJC-UHFFFAOYSA-N -1 3 352.434 5.056 40 0 FKABHM CCCCCC(=O)Nc1cc(C)c([O-])c(-c2nc3cc(Cl)ccc3o2)c1 ZINC000070462076 571051897 /nfs/dbraw/zinc/05/18/97/571051897.db2.gz JIORIBCKCDUPDS-UHFFFAOYSA-N -1 3 372.852 5.681 40 0 FKABHM O=Cc1cc(-c2ccc3cc(OCc4ccccc4)ccc3c2)ccc1[O-] ZINC000096312817 571214620 /nfs/dbraw/zinc/21/46/20/571214620.db2.gz MKVRKAYXHGYPIQ-UHFFFAOYSA-N -1 3 354.405 5.604 40 0 FKABHM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000216383830 568121044 /nfs/dbraw/zinc/12/10/44/568121044.db2.gz OJVZPSRJTFHDGL-UHFFFAOYSA-N -1 3 373.861 5.242 40 0 FKABHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(C(C)C)cc2)cc1C(C)C ZINC000223340162 568642428 /nfs/dbraw/zinc/64/24/28/568642428.db2.gz YYMPJBUEQCXLNT-UHFFFAOYSA-N -1 3 361.507 5.051 40 0 FKABHM Cc1cccc(C(C)C)c1[N-]S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2 ZINC000223663256 568693876 /nfs/dbraw/zinc/69/38/76/568693876.db2.gz TZMQPRVOMWDPPU-UHFFFAOYSA-N -1 3 373.518 5.023 40 0 FKABHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc3ccccc3c2)cc1C(C)C ZINC000224091993 570976588 /nfs/dbraw/zinc/97/65/88/570976588.db2.gz ITKXIFIJSCPXSL-UHFFFAOYSA-N -1 3 369.486 5.081 40 0 FKABHM O=S(=O)(Cc1ccccc1Cl)[N-]c1ccc2c(c1)oc1ccccc12 ZINC000224172184 570979945 /nfs/dbraw/zinc/97/99/45/570979945.db2.gz OYLSKLQIHIWUPO-UHFFFAOYSA-N -1 3 371.845 5.181 40 0 FKABHM O=S(=O)(Cc1cccc(Cl)c1)[N-]c1ccc2c(c1)oc1ccccc12 ZINC000224174273 570979873 /nfs/dbraw/zinc/97/98/73/570979873.db2.gz MCCGFNXGXZJQKR-UHFFFAOYSA-N -1 3 371.845 5.181 40 0 FKABHM O=S(=O)(Cc1ccc(Cl)cc1)[N-]c1ccc2c(c1)oc1ccccc12 ZINC000224175974 570980058 /nfs/dbraw/zinc/98/00/58/570980058.db2.gz GNKAKLVTGXSEBC-UHFFFAOYSA-N -1 3 371.845 5.181 40 0 FKABHM COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(C)C)cc1C(C)C ZINC000224370713 570986688 /nfs/dbraw/zinc/98/66/88/570986688.db2.gz DRVDUTYXYALOCS-UHFFFAOYSA-N -1 3 361.507 5.051 40 0 FKABHM O=C([N-]c1nnc(-c2ccccc2)s1)c1cc2c(ccc3ccccc23)o1 ZINC000224497893 570991482 /nfs/dbraw/zinc/99/14/82/570991482.db2.gz HLQCTFKHRQVLCO-UHFFFAOYSA-N -1 3 371.421 5.357 40 0 FKABHM CCCSc1nnc([N-]C(=O)c2cc3c(ccc4ccccc34)o2)s1 ZINC000224662025 570996522 /nfs/dbraw/zinc/99/65/22/570996522.db2.gz GDYCWDPGICFXFU-UHFFFAOYSA-N -1 3 369.471 5.192 40 0 FKABHM CC(C)Sc1nnc([N-]C(=O)c2cc3c(ccc4ccccc34)o2)s1 ZINC000225261684 571024765 /nfs/dbraw/zinc/02/47/65/571024765.db2.gz RCIRTLWUVGYHIV-UHFFFAOYSA-N -1 3 369.471 5.190 40 0 FKABHM Cc1ccc([C@H]2CCCN2Cc2ccc(-c3ccccc3C(=O)[O-])cc2)nc1 ZINC000257336851 223070254 /nfs/dbraw/zinc/07/02/54/223070254.db2.gz YQHHZIQWMWOZGF-HSZRJFAPSA-N -1 3 372.468 5.092 40 0 FKABHM Cc1ccc([C@@H]2CCCN2Cc2ccc(-c3ccccc3C(=O)[O-])cc2)nc1 ZINC000257336852 210003309 /nfs/dbraw/zinc/00/33/09/210003309.db2.gz YQHHZIQWMWOZGF-QHCPKHFHSA-N -1 3 372.468 5.092 40 0 FKABHM [O-]c1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1Br ZINC000321314794 571319066 /nfs/dbraw/zinc/31/90/66/571319066.db2.gz MWFSXUOAVQVQOK-UHFFFAOYSA-N -1 3 370.246 5.559 40 0 FKABHM CCOc1cc(CNc2ccc(Br)cc2C)cc(Cl)c1[O-] ZINC000408606206 570957876 /nfs/dbraw/zinc/95/78/76/570957876.db2.gz HOYMIGZTUGCYIT-UHFFFAOYSA-N -1 3 370.674 5.127 40 0 FKABHM COc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C(C)C)cc1C(C)C ZINC000408678093 570964815 /nfs/dbraw/zinc/96/48/15/570964815.db2.gz FPPDMENORAEIDN-UHFFFAOYSA-N -1 3 361.507 5.051 40 0 FKABHM CC(C)(C)c1ccc(OC(=O)[N-]C(=S)c2cccc3ccccc32)cc1 ZINC000408733072 570973206 /nfs/dbraw/zinc/97/32/06/570973206.db2.gz VRJSHKQUJQGNGN-UHFFFAOYSA-N -1 3 363.482 5.601 40 0 FKABHM CC(C)(C)c1ccc(OC([O-])=NC(=S)c2cccc3ccccc32)cc1 ZINC000408733072 570973202 /nfs/dbraw/zinc/97/32/02/570973202.db2.gz VRJSHKQUJQGNGN-UHFFFAOYSA-N -1 3 363.482 5.601 40 0 FKABHM O=c1nc(-c2c(F)cccc2Cl)[n-]c2sc3c(c21)CCCCCC3 ZINC000408988079 570708189 /nfs/dbraw/zinc/70/81/89/570708189.db2.gz GUTVIEFCCHZNMH-UHFFFAOYSA-N -1 3 362.857 5.515 40 0 FKABHM CCOc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1[O-] ZINC000409109318 571134833 /nfs/dbraw/zinc/13/48/33/571134833.db2.gz BPNDGVRCHNBPPD-UHFFFAOYSA-N -1 3 370.674 5.127 40 0 FKABHM COc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1[O-] ZINC000409111934 571135360 /nfs/dbraw/zinc/13/53/60/571135360.db2.gz ALNYGSRKSWGKHL-UHFFFAOYSA-N -1 3 355.821 5.459 40 0 FKABHM CCOc1cc(CNc2cccc(Cl)c2C)cc(Br)c1[O-] ZINC000409112314 570725752 /nfs/dbraw/zinc/72/57/52/570725752.db2.gz FTSRPTNWLATVEL-UHFFFAOYSA-N -1 3 370.674 5.127 40 0 FKABHM CCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1[O-] ZINC000409116497 571136733 /nfs/dbraw/zinc/13/67/33/571136733.db2.gz JEDZYELWXJJTNQ-UHFFFAOYSA-N -1 3 369.848 5.849 40 0 FKABHM CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1[O-] ZINC000409135866 571153334 /nfs/dbraw/zinc/15/33/34/571153334.db2.gz SPPDQACUYXCUPL-UHFFFAOYSA-N -1 3 370.674 5.127 40 0 FKABHM