smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCC(=O)CCC[C@H](CCCCCCC(=O)[O-])C(C)=O ZINC000059903475 214625325 /nfs/dbraw/zinc/62/53/25/214625325.db2.gz CIEHFKQASOKBSX-KRWDZBQOSA-N -1 0 326.477 4.937 10 0 EJAERM O=C(C=C([O-])c1ccc(OCc2ccccc2)cc1)c1ccccc1 ZINC000100103011 219091669 /nfs/dbraw/zinc/09/16/69/219091669.db2.gz IMICPPMXUFKEQQ-UHFFFAOYSA-N -1 0 330.383 4.721 10 0 EJAERM Cc1cc(Oc2c(C)oc3cc([O-])ccc3c2=O)cc(C)c1Cl ZINC000004227869 210149176 /nfs/dbraw/zinc/14/91/76/210149176.db2.gz UAQRCVCEUOIQSE-UHFFFAOYSA-N -1 0 330.767 4.870 10 0 EJAERM O=C([O-])c1ccc(COc2cc(Cl)c(Cl)cc2Cl)s1 ZINC000103940862 219331560 /nfs/dbraw/zinc/33/15/60/219331560.db2.gz VFXAIVQEFAANHY-UHFFFAOYSA-N -1 0 337.611 4.986 10 0 EJAERM Cc1cccc(OCc2nc3cc(C(=O)[O-])ccc3n2C(C)C)c1C ZINC000040417324 213301320 /nfs/dbraw/zinc/30/13/20/213301320.db2.gz NIOFFOLEAQSAGL-UHFFFAOYSA-N -1 0 338.407 4.511 10 0 EJAERM Cc1cccc(Oc2ccc(C(=O)Nc3ccc(C(=O)[O-])cc3)cc2)c1 ZINC000040178932 213279789 /nfs/dbraw/zinc/27/97/89/213279789.db2.gz RRBVLFNOWHKDQD-UHFFFAOYSA-N -1 0 347.370 4.738 10 0 EJAERM Cc1ccc(-c2cc(C(=O)[O-])c3c(n2)onc3-c2ccccc2)cc1 ZINC000036617501 213103430 /nfs/dbraw/zinc/10/34/30/213103430.db2.gz BBPDSONPKIVVOI-UHFFFAOYSA-N -1 0 330.343 4.563 10 0 EJAERM O=C([O-])c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)s1 ZINC000035662455 213043964 /nfs/dbraw/zinc/04/39/64/213043964.db2.gz HGIBRTQNZUVCRN-UHFFFAOYSA-N -1 0 337.611 4.986 10 0 EJAERM CCCCC[C@H](O)c1cccc(OCc2ccc(C(=O)[O-])cc2)c1 ZINC000025986067 212503745 /nfs/dbraw/zinc/50/37/45/212503745.db2.gz YLKOTXIXPRBEMV-IBGZPJMESA-N -1 0 328.408 4.578 10 0 EJAERM CCCCC[C@H](O)/C=C/C[C@H](CCCCCCC(=O)[O-])C(C)=O ZINC000059903405 202779586 /nfs/dbraw/zinc/77/95/86/202779586.db2.gz DTMHMUBDLJAQOS-WYTCUBLDSA-N -1 0 326.477 4.504 10 0 EJAERM CC(C)CC(=O)Nc1sc2c(c1C(=O)[O-])CC[C@H](C(C)(C)C)C2 ZINC000020335190 212120199 /nfs/dbraw/zinc/12/01/99/212120199.db2.gz CRZPASROCNTDKJ-NSHDSACASA-N -1 0 337.485 4.582 10 0 EJAERM Cc1sc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c(C(=O)[O-])c1C ZINC000020332848 212119563 /nfs/dbraw/zinc/11/95/63/212119563.db2.gz QYKJYIRSAAOUDX-JXMROGBWSA-N -1 0 343.448 4.838 10 0 EJAERM O=C([O-])[C@@H](CCOc1ccccc1)Oc1ccc(-c2ccccc2)cc1 ZINC000095081128 203711622 /nfs/dbraw/zinc/71/16/22/203711622.db2.gz VMAIJBBDIYMMRD-OAQYLSRUSA-N -1 0 348.398 4.655 10 0 EJAERM O=C([O-])c1c2ccccc2nc(-c2ccccc2)c1N1CCCCCC1 ZINC000011850054 211257300 /nfs/dbraw/zinc/25/73/00/211257300.db2.gz NCJWRBWHPXYNOO-UHFFFAOYSA-N -1 0 346.430 4.980 10 0 EJAERM O=C([O-])CCc1c2ccccc2[nH]c1-c1ccc(Br)cc1 ZINC000100902332 564177731 /nfs/dbraw/zinc/17/77/31/564177731.db2.gz OACJFEREXFISPI-UHFFFAOYSA-N -1 0 344.208 4.615 10 0 EJAERM O=C([O-])CCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl ZINC000021956392 202074765 /nfs/dbraw/zinc/07/47/65/202074765.db2.gz VNIYGQQAVIBBRV-UHFFFAOYSA-N -1 0 338.401 4.807 10 0 EJAERM O=C([O-])c1cc(F)ccc1Oc1ccc(Br)cc1Cl ZINC000037234895 213136786 /nfs/dbraw/zinc/13/67/86/213136786.db2.gz TVVFBFWLHMPLFF-UHFFFAOYSA-N -1 0 345.551 4.732 10 0 EJAERM O=C([O-])c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000035662466 213044132 /nfs/dbraw/zinc/04/41/32/213044132.db2.gz GREJARACUAAILF-UHFFFAOYSA-N -1 0 331.582 4.924 10 0 EJAERM COc1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)cc1C(F)(F)F ZINC000065355147 202836293 /nfs/dbraw/zinc/83/62/93/202836293.db2.gz DWRSSMSRIICQFT-UHFFFAOYSA-N -1 0 330.689 4.733 10 0 EJAERM CCc1cc(C(=O)[O-])c(NC(=O)/C=C/c2ccc(C(C)C)cc2)s1 ZINC000020333330 212120830 /nfs/dbraw/zinc/12/08/30/212120830.db2.gz JBWJIGQSMARCRN-JXMROGBWSA-N -1 0 343.448 4.784 10 0 EJAERM Cc1sc(NC(=O)c2ccc(Cl)c(Cl)c2)c(C(=O)[O-])c1C ZINC000020332708 212119636 /nfs/dbraw/zinc/11/96/36/212119636.db2.gz QIDLUZNNMQVLPH-UHFFFAOYSA-N -1 0 344.219 4.622 10 0 EJAERM O=C([O-])[C@H](CCOc1ccccc1)Oc1ccc(-c2ccccc2)cc1 ZINC000095081127 203711436 /nfs/dbraw/zinc/71/14/36/203711436.db2.gz VMAIJBBDIYMMRD-NRFANRHFSA-N -1 0 348.398 4.655 10 0 EJAERM O=C([O-])c1ccc(Oc2ccccc2Br)c(Cl)c1 ZINC000104172650 204098637 /nfs/dbraw/zinc/09/86/37/204098637.db2.gz HSORXIURUHLWLR-UHFFFAOYSA-N -1 0 327.561 4.593 10 0 EJAERM O=C([O-])[C@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 ZINC000051943570 214109612 /nfs/dbraw/zinc/10/96/12/214109612.db2.gz HMACGKZYWDFEKR-CQSZACIVSA-N -1 0 339.616 4.513 10 0 EJAERM Cc1cc(C)c(-c2ccc(Nc3ccc(C(=O)[O-])cc3)nn2)c(C)c1 ZINC000049455759 214009525 /nfs/dbraw/zinc/00/95/25/214009525.db2.gz QGHQXVITCOPULM-UHFFFAOYSA-N -1 0 333.391 4.511 10 0 EJAERM O=c1c(Oc2ccccc2-c2ccccc2)coc2cc([O-])ccc12 ZINC000004227921 210148499 /nfs/dbraw/zinc/14/84/99/210148499.db2.gz GEEXENGYRQEMRL-UHFFFAOYSA-N -1 0 330.339 4.958 10 0 EJAERM O=C([O-])c1ccc(Oc2cccc(Br)c2)c(Cl)c1 ZINC000104170065 219354584 /nfs/dbraw/zinc/35/45/84/219354584.db2.gz ZBYBJULSEJFNDV-UHFFFAOYSA-N -1 0 327.561 4.593 10 0 EJAERM O=C([O-])c1cccc(F)c1Nc1ccc(Br)cc1Cl ZINC000104173510 219355629 /nfs/dbraw/zinc/35/56/29/219355629.db2.gz ALDYNEXWKRJASB-UHFFFAOYSA-N -1 0 344.567 4.683 10 0 EJAERM O=C([O-])c1ccc(Cl)cc1Oc1ccc(Br)cc1 ZINC000104185842 219356361 /nfs/dbraw/zinc/35/63/61/219356361.db2.gz ATWADCXKVKDQJY-UHFFFAOYSA-N -1 0 327.561 4.593 10 0 EJAERM Cc1ccc(-c2csc3ncnc(S[C@@H](C)C(=O)[O-])c23)c(C)c1 ZINC000019955318 202027363 /nfs/dbraw/zinc/02/73/63/202027363.db2.gz CHAGNXHDKGXSGF-NSHDSACASA-N -1 0 344.461 4.540 10 0 EJAERM Cc1c(Sc2ccc(Cl)cc2)c2nc(C)ccc2n1CC(=O)[O-] ZINC000073167905 216359915 /nfs/dbraw/zinc/35/99/15/216359915.db2.gz RGLMTNLVFGMAHA-UHFFFAOYSA-N -1 0 346.839 4.542 10 0 EJAERM CCc1nc(-c2ccccc2)nc(Oc2ccc(C(=O)[O-])cc2)c1C ZINC000073682282 216411934 /nfs/dbraw/zinc/41/19/34/216411934.db2.gz VOTLEPRHTVIQFD-UHFFFAOYSA-N -1 0 334.375 4.505 10 0 EJAERM Cc1oc(-c2ccc(C(=O)[O-])cc2)nc1CSc1ccc(F)cc1 ZINC000049454343 202622524 /nfs/dbraw/zinc/62/25/24/202622524.db2.gz XOLWVAZIPQTJTL-UHFFFAOYSA-N -1 0 343.379 4.780 10 0 EJAERM CCC(C)(C)c1ccc(NC(=O)c2cc(Cl)ccc2[O-])c(O)c1 ZINC000211832969 241085849 /nfs/dbraw/zinc/08/58/49/241085849.db2.gz UJBOKVADSMDNSL-UHFFFAOYSA-N -1 0 333.815 4.691 10 0 EJAERM O=C([O-])c1c(-c2ccccc2)csc1NC(=O)c1cccc(F)c1 ZINC000020333966 212120827 /nfs/dbraw/zinc/12/08/27/212120827.db2.gz ZCJGFJLLXNSPFF-UHFFFAOYSA-N -1 0 341.363 4.505 10 0 EJAERM CC(C)CC(=O)Nc1sc2c(c1C(=O)[O-])CC[C@@H](C(C)(C)C)C2 ZINC000020335193 212120575 /nfs/dbraw/zinc/12/05/75/212120575.db2.gz CRZPASROCNTDKJ-LLVKDONJSA-N -1 0 337.485 4.582 10 0 EJAERM CC[C@H](Cc1ccc(Br)cc1)N(C(=O)[O-])C(C)(C)C ZINC000095079770 218274983 /nfs/dbraw/zinc/27/49/83/218274983.db2.gz VSOWCVUUJCHPBK-CYBMUJFWSA-N -1 0 328.250 4.549 10 0 EJAERM Cc1ccc(-c2nc3ccccc3c(C(=O)[O-])c2N2CCCCC2)cc1 ZINC000011850105 135691323 /nfs/dbraw/zinc/69/13/23/135691323.db2.gz BULVLDDGMUQVEG-UHFFFAOYSA-N -1 0 346.430 4.899 10 0 EJAERM C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1)C(=O)[O-] ZINC000006032516 560204642 /nfs/dbraw/zinc/20/46/42/560204642.db2.gz WHWHBAUZDPEHEM-SECBINFHSA-N -1 0 349.795 4.594 10 0 in-vitro EJAERM COc1c2c(c(O)cc1C(C)C)[C@@]1(C)CCC(C(=O)[O-])=C(C)[C@@H]1CC2 ZINC000001856356 564057977 /nfs/dbraw/zinc/05/79/77/564057977.db2.gz NZQIHCWNAMEWEW-KKSFZXQISA-N -1 0 344.451 4.539 10 0 in-vitro EJAERM CCCC[C@@H](O)CCCC[C@H](CCCCCCC(=O)[O-])C(C)=O ZINC000059903744 214625668 /nfs/dbraw/zinc/62/56/68/214625668.db2.gz SCMPVCDXULBAKH-ZWKOTPCHSA-N -1 0 328.493 4.728 10 0 EJAERM Fc1ccc2nc([N-]c3nc(-c4ccccn4)cs3)sc2c1 ZINC000004061297 210110506 /nfs/dbraw/zinc/11/05/06/210110506.db2.gz CKLUPEBKNDQOFT-UHFFFAOYSA-N -1 0 328.397 4.698 10 0 EJAERM CC(C)(C(=O)[O-])c1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1 ZINC000013672560 201906687 /nfs/dbraw/zinc/90/66/87/201906687.db2.gz VENPPESRQUOIAN-UHFFFAOYSA-N -1 0 326.289 4.874 10 0 EJAERM Cc1ccc(Oc2ccc(Br)cc2Cl)c(C(=O)[O-])c1 ZINC000103970545 219334357 /nfs/dbraw/zinc/33/43/57/219334357.db2.gz JRIBUJJBGOAGCR-UHFFFAOYSA-N -1 0 341.588 4.901 10 0 EJAERM Cc1ccc(Br)cc1Nc1ccc(Cl)cc1C(=O)[O-] ZINC000104177183 219355423 /nfs/dbraw/zinc/35/54/23/219355423.db2.gz CJSJMRVQSRLYBW-UHFFFAOYSA-N -1 0 340.604 4.853 10 0 EJAERM O=C([O-])c1ccc(Nc2cc(Br)ccc2Cl)cc1 ZINC000104181755 219355556 /nfs/dbraw/zinc/35/55/56/219355556.db2.gz RNTUFKMBXFHHCA-UHFFFAOYSA-N -1 0 326.577 4.544 10 0 EJAERM O=C([O-])c1ccc(Cl)nc1Sc1cc(Cl)ccc1Cl ZINC000104185521 219357416 /nfs/dbraw/zinc/35/74/16/219357416.db2.gz SHWCZXMQMSIBCO-UHFFFAOYSA-N -1 0 334.611 4.891 10 0 EJAERM Cn1c(C(=O)[O-])nc2c1S[C@@H](c1ccccc1)[C@H]2C1CCCCC1 ZINC000039124048 213231508 /nfs/dbraw/zinc/23/15/08/213231508.db2.gz LKZBGUBAMHUGHX-HOCLYGCPSA-N -1 0 342.464 4.629 10 0 EJAERM Cc1sc2ncnc(S[C@@H](C)C(=O)[O-])c2c1-c1ccc(C)cc1 ZINC000019955326 202027620 /nfs/dbraw/zinc/02/76/20/202027620.db2.gz GLXSOIKUTAJEPC-NSHDSACASA-N -1 0 344.461 4.540 10 0 EJAERM CCc1ccc(-c2csc(NC(=O)CC(C)C)c2C(=O)[O-])cc1 ZINC000020334217 202039579 /nfs/dbraw/zinc/03/95/79/202039579.db2.gz VBBRJGCXQXVBGC-UHFFFAOYSA-N -1 0 331.437 4.660 10 0 EJAERM O=C([O-])c1c(Cl)cccc1Oc1ccccc1Br ZINC000020080275 202031829 /nfs/dbraw/zinc/03/18/29/202031829.db2.gz BVSCHOCIILECGU-UHFFFAOYSA-N -1 0 327.561 4.593 10 0 EJAERM Cc1ccc(Cl)c(Oc2cc(Br)ccc2C(=O)[O-])c1 ZINC000036670639 213108896 /nfs/dbraw/zinc/10/88/96/213108896.db2.gz MIJHLRVWVQDDJH-UHFFFAOYSA-N -1 0 341.588 4.901 10 0 EJAERM CCc1cc(Oc2ccc(C(=O)[O-])cc2)nc(-c2ccc(C)cc2)n1 ZINC000073682328 202370897 /nfs/dbraw/zinc/37/08/97/202370897.db2.gz CHVPUTXEFWOUPW-UHFFFAOYSA-N -1 0 334.375 4.505 10 0 EJAERM C[C@@H](Nc1ccc(F)c(C(=O)[O-])c1)c1sccc1Br ZINC000037305138 213139181 /nfs/dbraw/zinc/13/91/81/213139181.db2.gz CGIPAPKKGQOSPJ-SSDOTTSWSA-N -1 0 344.205 4.521 10 0 EJAERM CCCCC[C@H](O)c1cccc(OCc2cccc(C(=O)[O-])c2)c1 ZINC000025990102 212504071 /nfs/dbraw/zinc/50/40/71/212504071.db2.gz HMISASSZMJKNPA-IBGZPJMESA-N -1 0 328.408 4.578 10 0 EJAERM O=C([O-])C1(CC(=O)N2CCCCC2)CCCCCCCCCCC1 ZINC000073634844 216403301 /nfs/dbraw/zinc/40/33/01/216403301.db2.gz JTQFMMJSOQDWSS-UHFFFAOYSA-N -1 0 337.504 4.765 10 0 EJAERM CCc1nc(-c2ccc(C)cc2)nc(Nc2cccc(C(=O)[O-])c2)c1C ZINC000073683552 216411974 /nfs/dbraw/zinc/41/19/74/216411974.db2.gz MERQQFRHVSANAX-UHFFFAOYSA-N -1 0 347.418 4.765 10 0 EJAERM CCCC[C@H](O)CCCC[C@@H](CCCCCCC(=O)[O-])C(C)=O ZINC000059903734 202779070 /nfs/dbraw/zinc/77/90/70/202779070.db2.gz SCMPVCDXULBAKH-MSOLQXFVSA-N -1 0 328.493 4.728 10 0 EJAERM CCCCC(=O)Nc1sc2c(c1C(=O)[O-])CC[C@H](C(C)(C)C)C2 ZINC000020335170 212120825 /nfs/dbraw/zinc/12/08/25/212120825.db2.gz PJOYQUBSJJXETB-NSHDSACASA-N -1 0 337.485 4.726 10 0 EJAERM O=C([O-])c1ccccc1SCc1ccc(Br)s1 ZINC000019423520 212027002 /nfs/dbraw/zinc/02/70/02/212027002.db2.gz UULPNQGUELNZHP-UHFFFAOYSA-N -1 0 329.240 4.501 10 0 EJAERM O=C([O-])N(c1nsc(SCc2ccccc2)n1)c1ccccc1 ZINC000095933105 203769540 /nfs/dbraw/zinc/76/95/40/203769540.db2.gz MCQWOUTVYXHXFO-UHFFFAOYSA-N -1 0 343.433 4.647 10 0 EJAERM O=C([O-])c1ccc(Cl)cc1Sc1cccc(Br)c1 ZINC000104185854 204099844 /nfs/dbraw/zinc/09/98/44/204099844.db2.gz JTAJUIIADCWQDJ-UHFFFAOYSA-N -1 0 343.629 4.952 10 0 EJAERM CCN(CC)c1c(-c2ccc(C)cc2)nc2ccccc2c1C(=O)[O-] ZINC000011850103 211257787 /nfs/dbraw/zinc/25/77/87/211257787.db2.gz UQDKOQHNFAYMOJ-UHFFFAOYSA-N -1 0 334.419 4.755 10 0 EJAERM O=C([O-])c1cccc2c1N[C@H](c1ccccc1F)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]21 ZINC000005064796 210381813 /nfs/dbraw/zinc/38/18/13/210381813.db2.gz VNZBMYOFBVVHJR-DZKMNQEUSA-N -1 0 337.394 4.820 10 0 EJAERM O=C([O-])c1ccc(OCc2c(Cl)cccc2Cl)c(Cl)c1 ZINC000013084756 257859752 /nfs/dbraw/zinc/85/97/52/257859752.db2.gz QIIGBERIUUUOAS-UHFFFAOYSA-N -1 0 331.582 4.924 10 0 EJAERM Cc1ccc(-c2c3ncccc3cc(C(=O)[O-])c2C(F)(F)F)cc1 ZINC000521399981 257928709 /nfs/dbraw/zinc/92/87/09/257928709.db2.gz KVSNJHDICFGDAA-UHFFFAOYSA-N -1 0 331.293 4.927 10 0 EJAERM CCCCC[C@@H](O)CCC[C@H](CCCCCCC(=O)[O-])C(C)=O ZINC000137018720 528257403 /nfs/dbraw/zinc/25/74/03/528257403.db2.gz NLUSQVLHHLDOJF-ZWKOTPCHSA-N -1 0 328.493 4.728 10 0 EJAERM COC(=O)/C=C(\C)CC[C@]1(C)[C@@H](C)CC[C@]2(C)C(C(=O)[O-])=CCC[C@@H]12 ZINC000031164363 564159029 /nfs/dbraw/zinc/15/90/29/564159029.db2.gz CCDSRPQULZAXRF-RHXAROHWSA-N -1 0 348.483 4.749 10 0 biogenic EJAERM COc1ccc(Cl)cc1-c1cc(C(=O)[O-])cc(C(F)(F)F)c1 ZINC000065354194 214872960 /nfs/dbraw/zinc/87/29/60/214872960.db2.gz BXGMYGQEHVPDDQ-UHFFFAOYSA-N -1 0 330.689 4.733 10 0 EJAERM COc1ccc(C(F)(F)F)cc1-c1cc(Cl)ccc1C(=O)[O-] ZINC000065355122 214873446 /nfs/dbraw/zinc/87/34/46/214873446.db2.gz KZBMYXHDGCYHAS-UHFFFAOYSA-N -1 0 330.689 4.733 10 0 EJAERM CCc1cc2c(=O)c(Oc3ccc(Cl)cc3)c(C)oc2cc1[O-] ZINC000003885770 210083736 /nfs/dbraw/zinc/08/37/36/210083736.db2.gz BQPVYWLZTDSRRI-UHFFFAOYSA-N -1 0 330.767 4.815 10 0 EJAERM CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)[O-])C[C@H]21 ZINC000003870557 210082302 /nfs/dbraw/zinc/08/23/02/210082302.db2.gz OGXXAQFMAFTSRU-JKSUJKDBSA-N -1 0 344.451 4.801 10 0 EJAERM Cc1ccc(-c2[nH]c3ccc(Br)cc3c2CC(=O)[O-])cc1 ZINC000003755203 210073976 /nfs/dbraw/zinc/07/39/76/210073976.db2.gz HWWOOGKSJQKGQK-UHFFFAOYSA-N -1 0 344.208 4.533 10 0 EJAERM CC(C)n1c(C(=O)[O-])ccc1-c1cc(Br)ccc1Cl ZINC000103936193 219330287 /nfs/dbraw/zinc/33/02/87/219330287.db2.gz MMDRGOHEAUNVER-UHFFFAOYSA-N -1 0 342.620 4.850 10 0 EJAERM O=C([O-])c1ccccc1SCc1ccc(F)cc1Br ZINC000019486883 202008897 /nfs/dbraw/zinc/00/88/97/202008897.db2.gz WHDOTJPFQYVMET-UHFFFAOYSA-N -1 0 341.201 4.579 10 0 EJAERM Cc1ccc(-c2csc(NC(=O)C3CCCCC3)c2C(=O)[O-])cc1 ZINC000020334110 202039432 /nfs/dbraw/zinc/03/94/32/202039432.db2.gz QPVNHIKFFIXOPW-UHFFFAOYSA-N -1 0 343.448 4.941 10 0 EJAERM O=C([O-])c1ccccc1SCc1ccc(Br)cc1F ZINC000035082691 202285924 /nfs/dbraw/zinc/28/59/24/202285924.db2.gz BJUUEGCRJVIPHL-UHFFFAOYSA-N -1 0 341.201 4.579 10 0 EJAERM O=c1cc(-c2ccccc2)oc2c(-c3ccccc3)c([O-])cc(O)c12 ZINC000090711751 201373398 /nfs/dbraw/zinc/37/33/98/201373398.db2.gz RGLIOSJKHPSHPA-UHFFFAOYSA-N -1 0 330.339 4.538 10 0 EJAERM [O-]c1c(F)cccc1-c1nc2ccc(-c3ccc4c(c3)OCO4)cc2o1 ZINC000023427354 212376871 /nfs/dbraw/zinc/37/68/71/212376871.db2.gz IRWDJSAHLSZIAV-UHFFFAOYSA-N -1 0 349.317 4.735 10 0 EJAERM CCCCC(=O)Nc1sc2c(c1C(=O)[O-])CC[C@@H](C(C)(C)C)C2 ZINC000020335172 212120609 /nfs/dbraw/zinc/12/06/09/212120609.db2.gz PJOYQUBSJJXETB-LLVKDONJSA-N -1 0 337.485 4.726 10 0 EJAERM Cc1sc(NC(=O)c2ccco2)c(C(=O)[O-])c1-c1ccc(C)cc1 ZINC000020334535 212120637 /nfs/dbraw/zinc/12/06/37/212120637.db2.gz FUKFZKNFXLMNMP-UHFFFAOYSA-N -1 0 341.388 4.575 10 0 EJAERM CCCC(=O)Nc1scc(-c2ccc3c(c2)CCCC3)c1C(=O)[O-] ZINC000020335764 212120316 /nfs/dbraw/zinc/12/03/16/212120316.db2.gz BBSMSJKLYICJBI-UHFFFAOYSA-N -1 0 343.448 4.731 10 0 EJAERM O=C([O-])c1ccccc1SCc1cc(F)ccc1Br ZINC000019429584 212026881 /nfs/dbraw/zinc/02/68/81/212026881.db2.gz QLSDNFAXKRVPBJ-UHFFFAOYSA-N -1 0 341.201 4.579 10 0 EJAERM O=C([O-])c1cc(F)c(Sc2ccc(Br)cc2)c(F)c1 ZINC000104186487 204100858 /nfs/dbraw/zinc/10/08/58/204100858.db2.gz LGWOCUUOSAPSFW-UHFFFAOYSA-N -1 0 345.164 4.577 10 0 EJAERM Cc1ccc(-c2nc3ccccc3c(C(=O)[O-])c2N2CCCC2)cc1C ZINC000011850167 211257743 /nfs/dbraw/zinc/25/77/43/211257743.db2.gz LXELKJKEAFWGGK-UHFFFAOYSA-N -1 0 346.430 4.817 10 0 EJAERM Cc1ccc2nc(-c3ccccc3)c(N3CCCCC3)c(C(=O)[O-])c2c1 ZINC000011850060 135690749 /nfs/dbraw/zinc/69/07/49/135690749.db2.gz XCXGTCLANNRPTO-UHFFFAOYSA-N -1 0 346.430 4.899 10 0 EJAERM O=C([O-])[C@@H](c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000015446331 563784660 /nfs/dbraw/zinc/78/46/60/563784660.db2.gz CXFICADTZIDJIC-ZDUSSCGKSA-N -1 0 348.242 4.941 10 0 EJAERM COC(C)(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)[O-])CCC[C@]21C ZINC000045392557 563929175 /nfs/dbraw/zinc/92/91/75/563929175.db2.gz QBAITYMIZWFOLG-DUXKGJEZSA-N -1 0 330.468 4.663 10 0 biogenic EJAERM Cc1cc(CC(=O)[O-])ccc1OCc1ccc(OC(C)C)c(Cl)c1 ZINC000048533995 563930615 /nfs/dbraw/zinc/93/06/15/563930615.db2.gz SMPYEDZRGPSBNC-UHFFFAOYSA-N -1 0 348.826 4.642 10 0 EJAERM CC(C)CCc1occ(-c2cccc(Br)c2)c1C(=O)[O-] ZINC000725246694 563976129 /nfs/dbraw/zinc/97/61/29/563976129.db2.gz SVQOIFIPSULTPU-UHFFFAOYSA-N -1 0 337.213 4.996 10 0 EJAERM Cc1c(-c2ccnc3ccccc32)c2cc(C)ccc2n1CC(=O)[O-] ZINC000003928010 210094618 /nfs/dbraw/zinc/09/46/18/210094618.db2.gz LMGMINBSBGUQCT-UHFFFAOYSA-N -1 0 330.387 4.558 10 0 EJAERM CCCCC(=O)Nc1sc(C)c(-c2ccc(C)cc2)c1C(=O)[O-] ZINC000020334509 202038707 /nfs/dbraw/zinc/03/87/07/202038707.db2.gz PMGCGKWITPQAJJ-UHFFFAOYSA-N -1 0 331.437 4.859 10 0 EJAERM Cc1ccc(-c2csc(NC(=O)c3cccs3)c2C(=O)[O-])cc1 ZINC000020334119 202039141 /nfs/dbraw/zinc/03/91/41/202039141.db2.gz ACPLRPFXXDINNH-UHFFFAOYSA-N -1 0 343.429 4.736 10 0 EJAERM CCCn1c(C(=O)[O-])ccc1-c1ccc(Br)cc1Cl ZINC000036917788 202333531 /nfs/dbraw/zinc/33/35/31/202333531.db2.gz JTEAFMXYNBNTJF-UHFFFAOYSA-N -1 0 342.620 4.679 10 0 EJAERM O=C([O-])c1cc(F)ccc1Oc1ccc(Cl)cc1Br ZINC000037234855 202337741 /nfs/dbraw/zinc/33/77/41/202337741.db2.gz WGFRIXYYVWQCME-UHFFFAOYSA-N -1 0 345.551 4.732 10 0 EJAERM O=C([O-])c1cc(-c2ccc(Cl)cc2)nc2n[nH]c(-c3ccccc3)c21 ZINC000020849632 212175304 /nfs/dbraw/zinc/17/53/04/212175304.db2.gz DQLMRGCGBCQUFG-UHFFFAOYSA-N -1 0 349.777 4.644 10 0 EJAERM CC(C)C(=O)Nc1scc(-c2ccc(C(C)C)cc2)c1C(=O)[O-] ZINC000020334308 212120731 /nfs/dbraw/zinc/12/07/31/212120731.db2.gz QEOUMIJWWVRVIZ-UHFFFAOYSA-N -1 0 331.437 4.831 10 0 EJAERM Cc1sc2ncnc(S[C@H](C)C(=O)[O-])c2c1-c1ccc(C)cc1 ZINC000019955322 212089437 /nfs/dbraw/zinc/08/94/37/212089437.db2.gz GLXSOIKUTAJEPC-LLVKDONJSA-N -1 0 344.461 4.540 10 0 EJAERM CC(C)Cc1c2cc(Br)cc(Cl)c2oc1C(=O)[O-] ZINC000103997523 204091973 /nfs/dbraw/zinc/09/19/73/204091973.db2.gz AHVPOXZOKZOYMH-UHFFFAOYSA-N -1 0 331.593 4.745 10 0 EJAERM COc1ccc(N(c2ccc(OC)cc2)c2ccc(C(=O)[O-])cc2)cc1 ZINC000095080297 218275119 /nfs/dbraw/zinc/27/51/19/218275119.db2.gz IRIBVMYXYZOSQE-UHFFFAOYSA-N -1 0 349.386 4.872 10 0 EJAERM O=C([O-])c1cccc2c1N[C@@H](c1ccccc1F)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21 ZINC000005064794 210382327 /nfs/dbraw/zinc/38/23/27/210382327.db2.gz VNZBMYOFBVVHJR-DCNRHTFLSA-N -1 0 337.394 4.820 10 0 EJAERM S=c1[n-]nc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)o1 ZINC000003122453 564090654 /nfs/dbraw/zinc/09/06/54/564090654.db2.gz VQYOZCLPFQCHFO-UHFFFAOYSA-N -1 0 332.388 4.523 10 0 EJAERM COc1ccccc1-c1c2ncccc2cc(C(=O)[O-])c1C(F)(F)F ZINC000521400053 564118274 /nfs/dbraw/zinc/11/82/74/564118274.db2.gz WYNQVLPMVVETJQ-UHFFFAOYSA-N -1 0 347.292 4.627 10 0 EJAERM COc1ccc(-c2ccccc2OCc2ccccc2)c(C(=O)[O-])c1 ZINC000065355172 214873230 /nfs/dbraw/zinc/87/32/30/214873230.db2.gz NWCWXHDRXZWHLT-UHFFFAOYSA-N -1 0 334.371 4.639 10 0 EJAERM CC(C)c1ccc(O[C@H](CCc2ccc(Cl)cc2)C(=O)[O-])cc1 ZINC000013604754 201902364 /nfs/dbraw/zinc/90/23/64/201902364.db2.gz GHKSAKSTUHAFJL-GOSISDBHSA-N -1 0 332.827 4.928 10 0 EJAERM Cc1cc(C(=O)[O-])ccc1N[C@@H](C)c1sccc1Br ZINC000037314560 201947654 /nfs/dbraw/zinc/94/76/54/201947654.db2.gz USYXFKUMZZLCPT-VIFPVBQESA-N -1 0 340.242 4.690 10 0 EJAERM Cc1ccc(OCc2nc3cc(C(=O)[O-])ccc3n2C(C)C)c(C)c1 ZINC000040417325 213301707 /nfs/dbraw/zinc/30/17/07/213301707.db2.gz CHOAGUUMXNRISW-UHFFFAOYSA-N -1 0 338.407 4.511 10 0 EJAERM O=C([O-])c1nc2c([nH]1)[C@H](C1CCCCC1)[C@H](c1ccccc1)S2 ZINC000039124055 213231921 /nfs/dbraw/zinc/23/19/21/213231921.db2.gz SUCSPTSSZUUYGX-ZFWWWQNUSA-N -1 0 328.437 4.619 10 0 EJAERM CC(C)n1c(C(=O)[O-])ccc1-c1ccc(Br)cc1Cl ZINC000036917791 202333676 /nfs/dbraw/zinc/33/36/76/202333676.db2.gz LTWCUKJMGBHISM-UHFFFAOYSA-N -1 0 342.620 4.850 10 0 EJAERM Cc1ccc(-c2nc(C)c(C)c(Nc3cccc(C(=O)[O-])c3)n2)cc1 ZINC000070455701 202334109 /nfs/dbraw/zinc/33/41/09/202334109.db2.gz WIIALHDNTXDNRM-UHFFFAOYSA-N -1 0 333.391 4.511 10 0 EJAERM CCCCC[C@@H](O)c1cccc(OCc2cccc(C(=O)[O-])c2)c1 ZINC000025990093 212504287 /nfs/dbraw/zinc/50/42/87/212504287.db2.gz HMISASSZMJKNPA-LJQANCHMSA-N -1 0 328.408 4.578 10 0 EJAERM O=C([O-])c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1 ZINC000001872104 201358768 /nfs/dbraw/zinc/35/87/68/201358768.db2.gz GCTLKHDBDJHVPX-UHFFFAOYSA-N -1 0 340.382 4.905 10 0 EJAERM CC(C)c1nc(Oc2ccc(C(=O)[O-])cc2)cc(-c2ccccc2)n1 ZINC000073683008 216411877 /nfs/dbraw/zinc/41/18/77/216411877.db2.gz CZCTWPRKHIFHEV-UHFFFAOYSA-N -1 0 334.375 4.758 10 0 EJAERM O=C([O-])c1cccc2c1N[C@@H](c1ccccc1F)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]21 ZINC000005064798 201637256 /nfs/dbraw/zinc/63/72/56/201637256.db2.gz VNZBMYOFBVVHJR-SLYJUMSNSA-N -1 0 337.394 4.820 10 0 EJAERM C[C@@H](Sc1ccc(C(=O)[O-])nc1)c1cccc(C(F)(F)F)c1 ZINC000169337698 206552320 /nfs/dbraw/zinc/55/23/20/206552320.db2.gz PMCNZBKLUVFEGZ-SECBINFHSA-N -1 0 327.327 4.652 10 0 EJAERM CCCCCCOc1ccc(Br)cc1/C=C/C(=O)[O-] ZINC000011948906 211273964 /nfs/dbraw/zinc/27/39/64/211273964.db2.gz MUNAZDMVVYJWTR-RMKNXTFCSA-N -1 0 327.218 4.506 10 0 EJAERM CC1CCN(c2c(-c3ccccc3)nc3ccccc3c2C(=O)[O-])CC1 ZINC000011850052 135691045 /nfs/dbraw/zinc/69/10/45/135691045.db2.gz UWJWPEBBQUQXCD-UHFFFAOYSA-N -1 0 346.430 4.836 10 0 EJAERM O=C([O-])c1sc(Br)cc1C1CCC(F)(F)CC1 ZINC000675057676 564112149 /nfs/dbraw/zinc/11/21/49/564112149.db2.gz IBRUPCDCMRTART-UHFFFAOYSA-N -1 0 325.174 4.502 10 0 EJAERM O=C([O-])c1cc2cccnc2c(-c2cccc(F)c2)c1C(F)(F)F ZINC000521400000 564118276 /nfs/dbraw/zinc/11/82/76/564118276.db2.gz NGAIGURIHAUSLH-UHFFFAOYSA-N -1 0 335.256 4.758 10 0 EJAERM CCc1ccc(-c2nc(-c3ccc(F)cc3)c(CC(=O)[O-])s2)cc1 ZINC000053993925 214210168 /nfs/dbraw/zinc/21/01/68/214210168.db2.gz WLARLYMFQWMLNV-UHFFFAOYSA-N -1 0 341.407 4.806 10 0 EJAERM CCCCC[C@@H](O)/C=C/C[C@H](CCCCCCC(=O)[O-])C(C)=O ZINC000059903414 214625623 /nfs/dbraw/zinc/62/56/23/214625623.db2.gz DTMHMUBDLJAQOS-VCCRENGCSA-N -1 0 326.477 4.504 10 0 EJAERM COc1ccc2sc([N-]c3nc(-c4ccccn4)cs3)nc2c1 ZINC000004272550 210157093 /nfs/dbraw/zinc/15/70/93/210157093.db2.gz QTYLNWUKUKGOKB-UHFFFAOYSA-N -1 0 340.433 4.567 10 0 EJAERM O=C([O-])c1cc(-c2ccc(F)cc2)nc2c(Br)cccc12 ZINC000003756633 210073982 /nfs/dbraw/zinc/07/39/82/210073982.db2.gz UEGGJIWZTZXLTC-UHFFFAOYSA-N -1 0 346.155 4.502 10 0 EJAERM CC[C@H](C)C[C@@](CC)(Nc1cccc(Br)c1)C(=O)[O-] ZINC000041657897 213460928 /nfs/dbraw/zinc/46/09/28/213460928.db2.gz URKJJMNPAXVPFB-XHDPSFHLSA-N -1 0 328.250 4.531 10 0 EJAERM CCCC[C@](CC)(Cc1cc(F)ccc1Br)C(=O)[O-] ZINC000103940297 219331419 /nfs/dbraw/zinc/33/14/19/219331419.db2.gz MLRCLZCRWPQXFL-OAHLLOKOSA-N -1 0 331.225 4.802 10 0 EJAERM O=C([O-])c1ccc(CSc2cccc(Br)c2)c(F)c1 ZINC000104174413 219355933 /nfs/dbraw/zinc/35/59/33/219355933.db2.gz FIVBFTAVTWLHPW-UHFFFAOYSA-N -1 0 341.201 4.579 10 0 EJAERM Cn1c(C(=O)[O-])nc2c1S[C@H](c1ccccc1)[C@H]2C1CCCCC1 ZINC000039124050 213231596 /nfs/dbraw/zinc/23/15/96/213231596.db2.gz LKZBGUBAMHUGHX-GOEBONIOSA-N -1 0 342.464 4.629 10 0 EJAERM O=C([O-])[C@@H](Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 ZINC000038846716 213227885 /nfs/dbraw/zinc/22/78/85/213227885.db2.gz DDTQLPXXNHLBAB-ZDUSSCGKSA-N -1 0 330.689 4.564 10 0 in-vitro EJAERM CCc1ccc(-c2csc(NC(=O)C(C)(C)C)c2C(=O)[O-])cc1 ZINC000020334209 202039172 /nfs/dbraw/zinc/03/91/72/202039172.db2.gz UBMMHWCWBUDFSO-UHFFFAOYSA-N -1 0 331.437 4.660 10 0 EJAERM Cc1ccc(C(=O)[O-])cc1N[C@H](C)c1sccc1Br ZINC000037304971 213139013 /nfs/dbraw/zinc/13/90/13/213139013.db2.gz CRXNOIKJEUWBPT-SECBINFHSA-N -1 0 340.242 4.690 10 0 EJAERM Cc1cc(Cl)ccc1Oc1cc(Br)ccc1C(=O)[O-] ZINC000036670604 202329685 /nfs/dbraw/zinc/32/96/85/202329685.db2.gz LGRZBJPZMLFBFB-UHFFFAOYSA-N -1 0 341.588 4.901 10 0 EJAERM O=C([O-])c1cc2sccc2n1Cc1ccc(Cl)cc1Cl ZINC000032501247 201072300 /nfs/dbraw/zinc/07/23/00/201072300.db2.gz MITMYFCSIMAIDR-UHFFFAOYSA-N -1 0 326.204 4.756 10 0 EJAERM Cc1cc(Oc2ccc(C(=O)[O-])cc2)nc(-c2ccc(Cl)cc2)n1 ZINC000073682898 216412110 /nfs/dbraw/zinc/41/21/10/216412110.db2.gz GZLBGDYXUAAMKQ-UHFFFAOYSA-N -1 0 340.766 4.596 10 0 EJAERM O=C([O-])c1c(NC(=O)c2cccc(Cl)c2)sc2c1CCCCC2 ZINC000020334902 212120758 /nfs/dbraw/zinc/12/07/58/212120758.db2.gz ACZXTNCEYAOPQT-UHFFFAOYSA-N -1 0 349.839 4.621 10 0 EJAERM O=C([O-])c1c(-c2ccccc2)csc1NC(=O)Nc1ccccc1 ZINC000020334007 212120760 /nfs/dbraw/zinc/12/07/60/212120760.db2.gz XJSFDFHDLZMJQX-UHFFFAOYSA-N -1 0 338.388 4.757 10 0 EJAERM CCc1cc(C(=O)[O-])c(NC(=O)c2ccc(Cl)c(Cl)c2)s1 ZINC000020333193 212120646 /nfs/dbraw/zinc/12/06/46/212120646.db2.gz NXNOOEUODOKEEH-UHFFFAOYSA-N -1 0 344.219 4.568 10 0 EJAERM Cc1sc(NC(=O)CC(C)C)c(C(=O)[O-])c1-c1ccc(C)cc1 ZINC000020334524 212120274 /nfs/dbraw/zinc/12/02/74/212120274.db2.gz UGLFVMIMLHBYIM-UHFFFAOYSA-N -1 0 331.437 4.715 10 0 EJAERM Cc1ccc2nc(-c3ccccc3)c(N3CCCC3)c(C(=O)[O-])c2c1 ZINC000011850059 211258033 /nfs/dbraw/zinc/25/80/33/211258033.db2.gz ISLSJDCOQCEDTR-UHFFFAOYSA-N -1 0 332.403 4.509 10 0 EJAERM C[C@H](Oc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1)C(=O)[O-] ZINC000006020164 210577506 /nfs/dbraw/zinc/57/75/06/210577506.db2.gz WHWHBAUZDPEHEM-VIFPVBQESA-N -1 0 349.795 4.594 10 0 in-vitro EJAERM COC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)[O-])=CCC[C@@H]21 ZINC000013401019 564073949 /nfs/dbraw/zinc/07/39/49/564073949.db2.gz CCDSRPQULZAXRF-LIECZFJOSA-N -1 0 348.483 4.749 10 0 biogenic EJAERM O=C([O-])c1cc2cccnc2c(-c2ccc(F)cc2)c1C(F)(F)F ZINC000521400048 564118281 /nfs/dbraw/zinc/11/82/81/564118281.db2.gz VIWUODOGIVOKIB-UHFFFAOYSA-N -1 0 335.256 4.758 10 0 EJAERM COc1ccc(-c2cc(C(=O)[O-])ccc2Cl)cc1C(F)(F)F ZINC000065355152 214873346 /nfs/dbraw/zinc/87/33/46/214873346.db2.gz VBBKKXZCXUIKAV-UHFFFAOYSA-N -1 0 330.689 4.733 10 0 EJAERM O=C([O-])c1cnc2c(cccc2C(F)(F)F)c1NCc1ccccc1 ZINC000004226204 210147430 /nfs/dbraw/zinc/14/74/30/210147430.db2.gz MEKMYXMORLIGQI-UHFFFAOYSA-N -1 0 346.308 4.564 10 0 EJAERM O=C([O-])c1cnc2ccc(Cl)cc2c1NCc1ccccc1Cl ZINC000004226242 210147181 /nfs/dbraw/zinc/14/71/81/210147181.db2.gz RLEMSZFXKKSECI-UHFFFAOYSA-N -1 0 347.201 4.852 10 0 EJAERM Cc1cccc2c(CC(=O)[O-])c(-c3ccc(Br)cc3)[nH]c21 ZINC000003752458 210073171 /nfs/dbraw/zinc/07/31/71/210073171.db2.gz MYCIGWXQBDVZLI-UHFFFAOYSA-N -1 0 344.208 4.533 10 0 EJAERM Cc1ccc(-c2cc(C(=O)[O-])c3cccc(Br)c3n2)cc1 ZINC000003756632 210073461 /nfs/dbraw/zinc/07/34/61/210073461.db2.gz XHVHLRSNGPIUSC-UHFFFAOYSA-N -1 0 342.192 4.671 10 0 EJAERM CCCC[C@@](CC)(Cc1cc(F)ccc1Br)C(=O)[O-] ZINC000103940294 219331338 /nfs/dbraw/zinc/33/13/38/219331338.db2.gz 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347.827 4.712 10 0 EJAERM Cc1ccc(Oc2ccc(C(=O)[O-])c(Cl)c2)c(Br)c1 ZINC000104175069 204099289 /nfs/dbraw/zinc/09/92/89/204099289.db2.gz AIJSRJUXWKUXPU-UHFFFAOYSA-N -1 0 341.588 4.901 10 0 EJAERM Cc1cc(Nc2ccc(Cl)cc2C(=O)[O-])ccc1Br ZINC000104180845 204100182 /nfs/dbraw/zinc/10/01/82/204100182.db2.gz XPVFJVLPMWDDEM-UHFFFAOYSA-N -1 0 340.604 4.853 10 0 EJAERM Cc1cc(C(=O)[O-])ccc1Oc1ccc(Cl)cc1Br ZINC000110916857 220079534 /nfs/dbraw/zinc/07/95/34/220079534.db2.gz DDTFKEWVJNIYIE-UHFFFAOYSA-N -1 0 341.588 4.901 10 0 EJAERM CC(C)c1ccc(O[C@](C)(Cc2ccc(Cl)cc2)C(=O)[O-])cc1 ZINC000013604776 211590237 /nfs/dbraw/zinc/59/02/37/211590237.db2.gz RHCJJFBISKPVOQ-LJQANCHMSA-N -1 0 332.827 4.928 10 0 EJAERM Cc1c(NC(=O)OC(C)(C)C)c(C(=O)[O-])sc1-c1ccccc1 ZINC000002528644 206384640 /nfs/dbraw/zinc/38/46/40/206384640.db2.gz YQBULJQHNPXRTA-UHFFFAOYSA-N -1 0 333.409 4.769 10 0 EJAERM COc1ccc(-c2c3ncccc3cc(C(=O)[O-])c2C(F)(F)F)cc1 ZINC000521399939 564118283 /nfs/dbraw/zinc/11/82/83/564118283.db2.gz 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