smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc5c(c4)CCC5)c(=O)c2=3)c1 ZINC000023126626 202099566 /nfs/dbraw/zinc/09/95/66/202099566.db2.gz QADSBWXIGOPAPN-QZTJIDSGSA-N -2 3 346.390 2.982 50 0 EFAAHL CC(C)C[C@@H]([N-]S(=O)(=O)c1c(Cl)cccc1Cl)C(=O)[O-] ZINC000003289733 201563955 /nfs/dbraw/zinc/56/39/55/201563955.db2.gz ZGTSGKVKLXVHQP-SNVBAGLBSA-N -2 3 340.228 2.771 50 0 EFAAHL Cc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)c(F)c4)c(=O)c2=3)c1 ZINC000101260598 204002302 /nfs/dbraw/zinc/00/23/02/204002302.db2.gz SXYUEWWGSQBQGB-JKSUJKDBSA-N -2 3 338.342 2.940 50 0 EFAAHL O=c1c2[n-][n-]n(-c3ccc(F)cc3)c=2c(=O)n1-c1cccc(Cl)c1 ZINC000101277730 204003275 /nfs/dbraw/zinc/00/32/75/204003275.db2.gz OERRKNSIEISAOU-KBPBESRZSA-N -2 3 344.733 2.977 50 0 EFAAHL O=c1c2[n-][n-]n(-c3ccc(Cl)cc3)c=2c(=O)n1-c1ccccc1 ZINC000101277640 204003496 /nfs/dbraw/zinc/00/34/96/204003496.db2.gz YAAZYUJFIMZYLP-KBPBESRZSA-N -2 3 326.743 2.838 50 0 EFAAHL O=c1c2[n-][n-]n(-c3ccc(Cl)cc3)c=2c(=O)n1-c1ccccc1 ZINC000101277641 204003551 /nfs/dbraw/zinc/00/35/51/204003551.db2.gz YAAZYUJFIMZYLP-KGLIPLIRSA-N -2 3 326.743 2.838 50 0 EFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4cccc(F)c4)c(=O)c2=3)cc1F ZINC000101277766 204003570 /nfs/dbraw/zinc/00/35/70/204003570.db2.gz VYJKAUFOWDUUSY-LSDHHAIUSA-N -2 3 342.305 2.771 50 0 EFAAHL Cc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc5c(c4)CCC5)c(=O)c2=3)c1 ZINC000101262575 204003904 /nfs/dbraw/zinc/00/39/04/204003904.db2.gz QADSBWXIGOPAPN-ZWKOTPCHSA-N -2 3 346.390 2.982 50 0 EFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4cccc(F)c4)c(=O)c2=3)cc1C ZINC000101277765 204004021 /nfs/dbraw/zinc/00/40/21/204004021.db2.gz QYVPQPXQQFTWDR-CVEARBPZSA-N -2 3 338.342 2.940 50 0 EFAAHL O=C(Nc1ccccc1[O-])c1c([O-])c2cccc3c2n(c1=O)CCC3 ZINC000001317874 471385037 /nfs/dbraw/zinc/38/50/37/471385037.db2.gz UUMOGUWGCJPSOM-UHFFFAOYSA-N -2 3 336.347 2.611 50 0 EFAAHL O=C(Nc1ccccc1[O-])c1c([O-])n2c3c(cccc3c1=O)CCC2 ZINC000001317874 471385045 /nfs/dbraw/zinc/38/50/45/471385045.db2.gz UUMOGUWGCJPSOM-UHFFFAOYSA-N -2 3 336.347 2.611 50 0 EFAAHL O=C([O-])COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000002870524 471426578 /nfs/dbraw/zinc/42/65/78/471426578.db2.gz HWVDHCTVGVKTRX-UHFFFAOYSA-N -2 3 341.772 2.604 50 0 EFAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])c(C)c2)cc1 ZINC000002871933 471426882 /nfs/dbraw/zinc/42/68/82/471426882.db2.gz LIQZJEDHYQHDJP-UHFFFAOYSA-N -2 3 335.381 2.568 50 0 EFAAHL Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1 ZINC000004742098 471473622 /nfs/dbraw/zinc/47/36/22/471473622.db2.gz SFJMFIJIVDHTTH-UHFFFAOYSA-N -2 3 335.381 2.568 50 0 EFAAHL Cc1c(CC(=O)NC2CCCCC2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000005345499 471501659 /nfs/dbraw/zinc/50/16/59/471501659.db2.gz DQFJPIKOALDYLW-UHFFFAOYSA-N -2 3 331.368 2.504 50 0 EFAAHL O=C(CSc1nc([O-])cc(=O)[n-]1)Nc1ccc(Cl)c(Cl)c1 ZINC000017072049 471956576 /nfs/dbraw/zinc/95/65/76/471956576.db2.gz UAMVIUJAEXSRFD-UHFFFAOYSA-N -2 3 346.195 2.513 50 0 EFAAHL COc1ccc(C(=O)C=C([O-])c2ccc(OC)c(OC)c2)c([O-])c1 ZINC000100833271 472529210 /nfs/dbraw/zinc/52/92/10/472529210.db2.gz ZKYZUTAFOYFZEH-UHFFFAOYSA-N -2 3 330.336 2.874 50 0 biogenic EFAAHL COc1cc(=O)c2c([O-])c([O-])c([C@H]3CC=C(OC)C(=O)C3)oc-2c1 ZINC000100057276 219089893 /nfs/dbraw/zinc/08/98/93/219089893.db2.gz OIZRJFXNIACEIR-QMMMGPOBSA-N -2 3 332.308 2.672 50 0 EFAAHL O=c1c2[n-][n-]n(-c3ccc(F)cc3)c=2c(=O)n1-c1cccc(Cl)c1 ZINC000101277733 219121807 /nfs/dbraw/zinc/12/18/07/219121807.db2.gz OERRKNSIEISAOU-KGLIPLIRSA-N -2 3 344.733 2.977 50 0 EFAAHL O=C([O-])c1ccc(C[C@@H]2CCN(C(=O)c3ccccc3[O-])C2)cc1 ZINC000072424974 216214741 /nfs/dbraw/zinc/21/47/41/216214741.db2.gz SGWLVXBBYNMRNU-AWEZNQCLSA-N -2 3 325.364 2.795 50 0 EFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(F)cc4)c(=O)c2=3)cc1C ZINC000023125729 212350853 /nfs/dbraw/zinc/35/08/53/212350853.db2.gz NUBFZPIQFUMWNY-HZPDHXFCSA-N -2 3 338.342 2.940 50 0 EFAAHL O=c1[n-]c(=S)[nH]c([O-])c1[C@H]1NCCc2c3cc(Cl)ccc3[nH]c21 ZINC000020759757 212169380 /nfs/dbraw/zinc/16/93/80/212169380.db2.gz JUVBSRQOLFUIMA-GFCCVEGCSA-N -2 3 348.815 2.508 50 0 biogenic EFAAHL O=c1c2[n-][n-]n(-c3ccccc3)c=2c(=O)n1-c1cccc(Cl)c1 ZINC000101144801 304720109 /nfs/dbraw/zinc/72/01/09/304720109.db2.gz HWVJBVZORFGBDO-UONOGXRCSA-N -2 3 326.743 2.838 50 0 EFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(F)c4)c=3c2=O)cc1F ZINC000101260562 301623847 /nfs/dbraw/zinc/62/38/47/301623847.db2.gz LGLUQPKCOQJLJC-HUUCEWRRSA-N -2 3 342.305 2.771 50 0 EFAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1O ZINC000000575915 471373081 /nfs/dbraw/zinc/37/30/81/471373081.db2.gz RTSVWWCADLZNGQ-UHFFFAOYSA-N -2 3 327.745 2.545 50 0 EFAAHL O=c1cc(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000005323920 471499775 /nfs/dbraw/zinc/49/97/75/471499775.db2.gz WKZGGOPDYNPGIF-UHFFFAOYSA-N -2 3 330.347 2.578 50 0 EFAAHL Cc1c(CC(=O)NC2CCCCCC2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000005348429 471501536 /nfs/dbraw/zinc/50/15/36/471501536.db2.gz YILMQHQTQCIGLG-UHFFFAOYSA-N -2 3 345.395 2.894 50 0 EFAAHL CC[C@@H](C)c1c([O-])nc(SCC(=O)Nc2ccccc2)[n-]c1=O ZINC000013468103 471830215 /nfs/dbraw/zinc/83/02/15/471830215.db2.gz CFAAECOUKGUOHH-SNVBAGLBSA-N -2 3 333.413 2.720 50 0 EFAAHL Cc1cccc(C(=O)Nc2ccc(NC(=O)CCC(=O)[O-])cc2[O-])c1 ZINC000013843323 471844499 /nfs/dbraw/zinc/84/44/99/471844499.db2.gz YQPJFYXMYPDGEV-UHFFFAOYSA-N -2 3 342.351 2.756 50 0 EFAAHL COc1ccc(-c2oc3c(OC)c([O-])cc([O-])c3c(=O)c2O)cc1 ZINC000014779724 471878188 /nfs/dbraw/zinc/87/81/88/471878188.db2.gz HLSIOUXODPWHFI-UHFFFAOYSA-N -2 3 330.292 2.594 50 0 endogenous,in-man EFAAHL O=c1c2[n-][n-]n(-c3ccc(Cl)cc3)c=2c(=O)n1-c1ccccc1 ZINC000033274033 471981935 /nfs/dbraw/zinc/98/19/35/471981935.db2.gz YAAZYUJFIMZYLP-UONOGXRCSA-N -2 3 326.743 2.838 50 0 EFAAHL Cc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)c(F)c4)c(=O)c2=3)c1 ZINC000101260602 219119337 /nfs/dbraw/zinc/11/93/37/219119337.db2.gz SXYUEWWGSQBQGB-HOTGVXAUSA-N -2 3 338.342 2.940 50 0 EFAAHL CCOc1ccccc1C(c1c(C)[n-][nH]c1=O)c1c(C)[n-][nH]c1=O ZINC000003908705 210091151 /nfs/dbraw/zinc/09/11/51/210091151.db2.gz HBIRETLWTFQWJM-UHFFFAOYSA-N -2 3 328.372 2.740 50 0 EFAAHL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000001164432 471382136 /nfs/dbraw/zinc/38/21/36/471382136.db2.gz UKOIUDWMCVKNNA-UHFFFAOYSA-N -2 3 341.772 2.848 50 0 EFAAHL COc1c2occc2c(OC)c(C2=NO[C@@]([O-])(C(F)(F)F)C2)c1[O-] ZINC000001416772 471389762 /nfs/dbraw/zinc/38/97/62/471389762.db2.gz WDUZQOZSLQRKQX-CYBMUJFWSA-N -2 3 347.245 2.531 50 0 EFAAHL O=C([N-]S(=O)(=O)c1ccc2ccccc2c1)c1ccccc1[O-] ZINC000002709237 471417914 /nfs/dbraw/zinc/41/79/14/471417914.db2.gz XMBKAIOCNYERBO-UHFFFAOYSA-N -2 3 327.361 2.664 50 0 EFAAHL CCc1cc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)ccc1OC ZINC000008715816 471701235 /nfs/dbraw/zinc/70/12/35/471701235.db2.gz LIKYFOJYVZOQLG-UHFFFAOYSA-N -2 3 335.381 2.757 50 0 EFAAHL COc1cc(-c2cc(=O)c3c([O-])c(OC)c([O-])cc3o2)ccc1O ZINC000014779854 471878288 /nfs/dbraw/zinc/87/82/88/471878288.db2.gz GLAAQZFBFGEBPS-UHFFFAOYSA-N -2 3 330.292 2.594 50 0 biogenic,in-vitro EFAAHL COc1ccc(-c2oc3c(OC)c([O-])cc([O-])c3c(=O)c2OC)cc1 ZINC000015117976 471890474 /nfs/dbraw/zinc/89/04/74/471890474.db2.gz RXQVMRRNRHSOTC-UHFFFAOYSA-N -2 3 344.319 2.897 50 0 biogenic,in-vitro EFAAHL CC[C@@H](C)n1c([O-])c([C@H]2OC(=O)c3ccccc32)c(=O)[n-]c1=S ZINC000101090218 472530496 /nfs/dbraw/zinc/53/04/96/472530496.db2.gz JWWIPEZIEFRTON-PELKAZGASA-N -2 3 332.381 2.842 50 0 EFAAHL Cc1[n-][nH]c(=O)c1C(c1cn(C)c2ccccc12)c1c(C)[n-][nH]c1=O ZINC000004419002 210191048 /nfs/dbraw/zinc/19/10/48/210191048.db2.gz IUFPWGGGLWBBGI-UHFFFAOYSA-N -2 3 337.383 2.833 50 0 EFAAHL O=C([O-])c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000003886256 210084521 /nfs/dbraw/zinc/08/45/21/210084521.db2.gz QLYHQBCUFQCULL-UHFFFAOYSA-N -2 3 329.736 2.978 50 0 EFAAHL COc1c([O-])c2c([O-])c(OC)c(-c3ccc(O)cc3)oc-2cc1=O ZINC000003870887 210081774 /nfs/dbraw/zinc/08/17/74/210081774.db2.gz DDNPCXHBFYJXBJ-UHFFFAOYSA-N -2 3 330.292 2.594 50 0 biogenic,in-vitro EFAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(CC(=O)[O-])cc2)cc1 ZINC000000054459 209391523 /nfs/dbraw/zinc/39/15/23/209391523.db2.gz HTLSKQJASJZHSX-UHFFFAOYSA-N -2 3 335.381 2.513 50 0 EFAAHL CC[C@@H](C)n1c([O-])c([C@@H]2NCCc3ccccc32)c(=O)[n-]c1=S ZINC000020149727 212106793 /nfs/dbraw/zinc/10/67/93/212106793.db2.gz IVNSGPKXWFKZIV-QMTHXVAHSA-N -2 3 331.441 2.818 50 0 EFAAHL CCCCc1c([O-])nc(SCC(=O)Nc2ccc(C)cc2)[n-]c1=O ZINC000009335027 211069661 /nfs/dbraw/zinc/06/96/61/211069661.db2.gz VZQAWZINVXEEGE-UHFFFAOYSA-N -2 3 347.440 2.857 50 0 EFAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1C(=O)[O-] ZINC000016622606 471943972 /nfs/dbraw/zinc/94/39/72/471943972.db2.gz IJOQKDLTVAQRAO-UHFFFAOYSA-N -2 3 341.772 2.848 50 0 EFAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1C(=O)[O-] ZINC000016623236 471944404 /nfs/dbraw/zinc/94/44/04/471944404.db2.gz KRYFJDTYHYNXQP-UHFFFAOYSA-N -2 3 335.381 2.811 50 0 EFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4cccc(F)c4)c(=O)c2=3)cc1C ZINC000033274062 471982217 /nfs/dbraw/zinc/98/22/17/471982217.db2.gz QYVPQPXQQFTWDR-HZPDHXFCSA-N -2 3 338.342 2.940 50 0 EFAAHL O=c1c2[n-][n-]n(-c3ccc(Cl)cc3)c=2c(=O)n1-c1ccccc1 ZINC000101277643 204003349 /nfs/dbraw/zinc/00/33/49/204003349.db2.gz YAAZYUJFIMZYLP-ZIAGYGMSSA-N -2 3 326.743 2.838 50 0 EFAAHL O=C([O-])CCCCC[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000001795938 206322614 /nfs/dbraw/zinc/32/26/14/206322614.db2.gz UUBQPXNGKBIGFW-UHFFFAOYSA-N -2 3 339.335 2.629 50 0 EFAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(O)c2)cc1C ZINC000003855816 471455779 /nfs/dbraw/zinc/45/57/79/471455779.db2.gz YOPLEZYKGVFRAS-UHFFFAOYSA-N -2 3 335.381 2.816 50 0 EFAAHL CCC(=O)[N-]C(=O)c1c([N-]C(=O)CC)onc1-c1ccc(C)s1 ZINC000004771848 471475369 /nfs/dbraw/zinc/47/53/69/471475369.db2.gz GNYGIXYZICPHRQ-UHFFFAOYSA-N -2 3 335.385 2.726 50 0 EFAAHL CCCOc1ccc(C(C)=O)cc1Cc1c([O-])[nH]c(=S)[n-]c1=O ZINC000005690460 471517527 /nfs/dbraw/zinc/51/75/27/471517527.db2.gz XOBHTQPVGQQQJG-UHFFFAOYSA-N -2 3 334.397 2.759 50 0 EFAAHL COc1cc2oc3c(c([O-])c-2c(=O)c1C)-c1cccc([O-])c1O[C@H]3O ZINC000006520504 471548896 /nfs/dbraw/zinc/54/88/96/471548896.db2.gz HTLOGFXLFFWJOX-GOSISDBHSA-N -2 3 342.303 2.572 50 0 biogenic EFAAHL Cc1ccc([O-])c(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@H](C(=O)[O-])C2)c1 ZINC000092047052 472847633 /nfs/dbraw/zinc/84/76/33/472847633.db2.gz DKVAODKARXWFJN-JKSUJKDBSA-N -2 3 343.354 2.780 50 0 EFAAHL O=C([O-])c1ccc([C@@H]2CCCN(Cc3cccc(C(=O)[O-])n3)C2)cc1 ZINC000095363601 473192788 /nfs/dbraw/zinc/19/27/88/473192788.db2.gz UBTZEBAZJVCGGE-OAHLLOKOSA-N -2 3 340.379 2.858 50 0 EFAAHL C[C@H]1Cc2cccc3c2n1c(=O)c(C(=O)Nc1ccccc1[O-])c3[O-] ZINC000199908575 564124814 /nfs/dbraw/zinc/12/48/14/564124814.db2.gz UOIZSJRNEWTNKQ-JTQLQIEISA-N -2 3 336.347 2.782 50 0 EFAAHL Cc1c(-c2nc3cc(C(=O)[O-])ccc3[n-]2)c(=O)n(-c2ccccc2)n1C ZINC000055307004 214304095 /nfs/dbraw/zinc/30/40/95/214304095.db2.gz TVRCJUNQPJVWPP-UHFFFAOYSA-N -2 3 348.362 2.726 50 0 EFAAHL COc1cc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1C ZINC000011613972 211226371 /nfs/dbraw/zinc/22/63/71/211226371.db2.gz IEZJXKJETCRTCG-UHFFFAOYSA-N -2 3 335.381 2.811 50 0 EFAAHL CC[C@H](C)c1c([O-])nc(SCC(=O)Nc2ccccc2)[n-]c1=O ZINC000009334930 211069971 /nfs/dbraw/zinc/06/99/71/211069971.db2.gz CFAAECOUKGUOHH-JTQLQIEISA-N -2 3 333.413 2.720 50 0 EFAAHL O=C1[N-]C(=O)C(=C2C(=S)[N-]c3ccc(Br)cc32)S1 ZINC000009331853 284858434 /nfs/dbraw/zinc/85/84/34/284858434.db2.gz MFQDCDTYCFBJOM-FPLPWBNLSA-N -2 3 341.211 2.896 50 0 EFAAHL COc1cc(C)c(S(=O)(=O)[N-]c2ccc(CC(=O)[O-])cc2)cc1C ZINC000000033684 208552287 /nfs/dbraw/zinc/55/22/87/208552287.db2.gz GASIILWNXXHAPH-UHFFFAOYSA-N -2 3 349.408 2.740 50 0 EFAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)cc1 ZINC000000267738 471341823 /nfs/dbraw/zinc/34/18/23/471341823.db2.gz XRIRGNVWQURSSX-UHFFFAOYSA-N -2 3 335.381 2.893 50 0 EFAAHL CC(C)C[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl ZINC000000447295 471360967 /nfs/dbraw/zinc/36/09/67/471360967.db2.gz SNZSFWOSJFUAFS-UHFFFAOYSA-N -2 3 326.201 2.626 50 0 EFAAHL COc1ccc([N-]S(=O)(=O)c2ccc(/C=C/C(=O)[O-])cc2)cc1 ZINC000003227296 471437635 /nfs/dbraw/zinc/43/76/35/471437635.db2.gz UFDLWQHLUTYJMQ-NYYWCZLTSA-N -2 3 333.365 2.594 50 0 EFAAHL C[C@@H]1CCc2c(sc3c2-c2nnc([S-])n2-c2nnc([S-])n2-3)C1 ZINC000006409646 471544537 /nfs/dbraw/zinc/54/45/37/471544537.db2.gz HBJDWRDTANADJF-RXMQYKEDSA-N -2 3 348.482 2.592 50 0 EFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4cccc(F)c4)c(=O)c2=3)cc1C ZINC000101277763 219121932 /nfs/dbraw/zinc/12/19/32/219121932.db2.gz QYVPQPXQQFTWDR-HOTGVXAUSA-N -2 3 338.342 2.940 50 0 EFAAHL CC[C@H](C)n1c([O-])c([C@H]2NCCc3ccccc32)c(=O)[n-]c1=S ZINC000020149732 212106768 /nfs/dbraw/zinc/10/67/68/212106768.db2.gz IVNSGPKXWFKZIV-HZMBPMFUSA-N -2 3 331.441 2.818 50 0 EFAAHL CC[C@H](C)n1c([O-])c([C@@H]2NCCc3ccccc32)c(=O)[n-]c1=S ZINC000020149728 212106565 /nfs/dbraw/zinc/10/65/65/212106565.db2.gz IVNSGPKXWFKZIV-IINYFYTJSA-N -2 3 331.441 2.818 50 0 EFAAHL O=C([O-])c1ccc([C@H]2CCCN(Cc3cccc(C(=O)[O-])n3)C2)cc1 ZINC000095363600 218296522 /nfs/dbraw/zinc/29/65/22/218296522.db2.gz UBTZEBAZJVCGGE-HNNXBMFYSA-N -2 3 340.379 2.858 50 0 EFAAHL O=C([O-])CSc1nnc(-c2ccccc2[O-])n1-c1ccccc1 ZINC000004757637 210272747 /nfs/dbraw/zinc/27/27/47/210272747.db2.gz VMRGPPQBSRMQNX-UHFFFAOYSA-N -2 3 327.365 2.817 50 0 EFAAHL COc1c2occc2c(OC)c(C2=NO[C@]([O-])(C(F)(F)F)C2)c1[O-] ZINC000001416773 471390271 /nfs/dbraw/zinc/39/02/71/471390271.db2.gz WDUZQOZSLQRKQX-ZDUSSCGKSA-N -2 3 347.245 2.531 50 0 EFAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(O)c2)c(C)c1 ZINC000002184759 471402970 /nfs/dbraw/zinc/40/29/70/471402970.db2.gz YBKFFJUUPXWYHH-UHFFFAOYSA-N -2 3 335.381 2.816 50 0 EFAAHL COc1cc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc(OC)c1O ZINC000005998961 471529692 /nfs/dbraw/zinc/52/96/92/471529692.db2.gz HRGUSFBJBOKSML-UHFFFAOYSA-N -2 3 330.292 2.594 50 0 biogenic,in-vitro EFAAHL COc1cc(=O)c2c([O-])c([O-])c(-c3ccc(O)c(OC)c3)oc-2c1 ZINC000006403375 471544395 /nfs/dbraw/zinc/54/43/95/471544395.db2.gz MYMGKIQXYXSRIJ-UHFFFAOYSA-N -2 3 330.292 2.594 50 0 biogenic,in-vitro EFAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c(C)c1C ZINC000008714992 471699962 /nfs/dbraw/zinc/69/99/62/471699962.db2.gz GZMLMVARDZJLKY-UHFFFAOYSA-N -2 3 335.381 2.811 50 0 EFAAHL [O-]c1cc(O)ccc1-c1n[n-]c(=S)n1-c1ccc2c(c1)OCCO2 ZINC000018059248 471967893 /nfs/dbraw/zinc/96/78/93/471967893.db2.gz FQOSLXVLYVFXEN-UHFFFAOYSA-N -2 3 343.364 2.779 50 0 EFAAHL CC[C@@H](C)n1c([O-])c([C@@H]2OC(=O)c3ccccc32)c(=O)[n-]c1=S ZINC000101090221 472530520 /nfs/dbraw/zinc/53/05/20/472530520.db2.gz JWWIPEZIEFRTON-PRHODGIISA-N -2 3 332.381 2.842 50 0 EFAAHL O=C([O-])Cn1nccc1[C@@H]1CCCN(Cc2cccc([O-])c2Cl)C1 ZINC000426522878 477714318 /nfs/dbraw/zinc/71/43/18/477714318.db2.gz LTWWUBZZZXHZQT-GFCCVEGCSA-N -2 3 349.818 2.706 50 0 EFAAHL Cc1ccc([O-])c(CN2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)[O-])n1 ZINC000534585572 478160562 /nfs/dbraw/zinc/16/05/62/478160562.db2.gz NDSCWGAHBNBDFB-KRWDZBQOSA-N -2 3 337.379 2.588 50 0 EFAAHL C[C@@H]1Cc2cccc3c2n1c(=O)c(C(=O)Nc1ccccc1[O-])c3[O-] ZINC000199908545 564124842 /nfs/dbraw/zinc/12/48/42/564124842.db2.gz UOIZSJRNEWTNKQ-SNVBAGLBSA-N -2 3 336.347 2.782 50 0 EFAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(F)cc4)c=3c2=O)cc1 ZINC000101260091 219119968 /nfs/dbraw/zinc/11/99/68/219119968.db2.gz HESAHRZITPKGOZ-HOTGVXAUSA-N -2 3 338.342 2.886 50 0 EFAAHL COc1cc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1C ZINC000003855841 210080368 /nfs/dbraw/zinc/08/03/68/210080368.db2.gz OCRYUQCAMVQZEY-UHFFFAOYSA-N -2 3 335.381 2.811 50 0 EFAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(F)cc4)c=3c2=O)cc1 ZINC000023125552 212350551 /nfs/dbraw/zinc/35/05/51/212350551.db2.gz HESAHRZITPKGOZ-JKSUJKDBSA-N -2 3 338.342 2.886 50 0 EFAAHL COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c(C)c1C ZINC000009002239 211030027 /nfs/dbraw/zinc/03/00/27/211030027.db2.gz GXVSQIIQKOUFAL-UHFFFAOYSA-N -2 3 335.381 2.811 50 0 EFAAHL COC(=O)c1c(C)c(Br)c([O-])c(Br)c1[O-] ZINC000000156307 471328891 /nfs/dbraw/zinc/32/88/91/471328891.db2.gz OKALYLLBFOYLQB-UHFFFAOYSA-N -2 3 339.967 2.718 50 0 EFAAHL COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1[O-] ZINC000000435472 471360277 /nfs/dbraw/zinc/36/02/77/471360277.db2.gz KFNUKOIHAILMFC-KPKJPENVSA-N -2 3 344.754 2.516 50 0 EFAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1O ZINC000002624943 471413991 /nfs/dbraw/zinc/41/39/91/471413991.db2.gz JSSWUGKMGVSLDV-UHFFFAOYSA-N -2 3 327.745 2.545 50 0 EFAAHL COc1cc2oc3c(c([O-])c-2c(=O)c1C)-c1cccc([O-])c1O[C@@H]3O ZINC000006520505 471548761 /nfs/dbraw/zinc/54/87/61/471548761.db2.gz HTLOGFXLFFWJOX-SFHVURJKSA-N -2 3 342.303 2.572 50 0 biogenic,in-vitro EFAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])c(C)c2)cc1C ZINC000007362052 471608430 /nfs/dbraw/zinc/60/84/30/471608430.db2.gz KUDWAQYHLQLMMY-UHFFFAOYSA-N -2 3 349.408 2.876 50 0 EFAAHL COc1cc(-c2oc3cc([O-])cc([O-])c3c(=O)c2OC)ccc1O ZINC000005999148 560204339 /nfs/dbraw/zinc/20/43/39/560204339.db2.gz FMEHGPQTMOPUGM-UHFFFAOYSA-N -2 3 330.292 2.594 50 0 biogenic,in-vitro EFAAHL C[C@@H](O[N-]C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000709067895 568417136 /nfs/dbraw/zinc/41/71/36/568417136.db2.gz LLTVQTCVRBPRME-LLVKDONJSA-N -2 3 327.336 2.930 50 0 EFAAHL O=C([O-])CCCNc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000003683372 718408935 /nfs/dbraw/zinc/40/89/35/718408935.db2.gz NVUVKESBULBGQP-UHFFFAOYSA-N -2 3 334.397 2.764 50 0 EFAAHL COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1C ZINC000032601559 202229211 /nfs/dbraw/zinc/22/92/11/202229211.db2.gz HNSYGBQQCJQHEM-UHFFFAOYSA-N -2 3 335.381 2.811 50 0 EFAAHL O=c1c2[n-][n-]n(-c3ccc(F)cc3)c=2c(=O)n1-c1cccc(Cl)c1 ZINC000033274054 202255160 /nfs/dbraw/zinc/25/51/60/202255160.db2.gz OERRKNSIEISAOU-UONOGXRCSA-N -2 3 344.733 2.977 50 0 EFAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2F)ccc1Cl ZINC000036417657 202326599 /nfs/dbraw/zinc/32/65/99/202326599.db2.gz MFXHJQYPOBMUIX-UHFFFAOYSA-N -2 3 329.736 2.978 50 0 EFAAHL COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCC3)cc1C(=O)[O-] ZINC000016622304 201368741 /nfs/dbraw/zinc/36/87/41/201368741.db2.gz NYEAATPPHBPLFE-UHFFFAOYSA-N -2 3 347.392 2.683 50 0 EFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(F)cc4)c(=O)c2=3)cc1C ZINC000101260620 204004184 /nfs/dbraw/zinc/00/41/84/204004184.db2.gz NUBFZPIQFUMWNY-JKSUJKDBSA-N -2 3 338.342 2.940 50 0 EFAAHL Cc1cc(C)c([N-]S(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)c(C)c1 ZINC000000514230 206238822 /nfs/dbraw/zinc/23/88/22/206238822.db2.gz ZQZPCVVQKXBEIQ-UHFFFAOYSA-N -2 3 335.381 2.816 50 0 EFAAHL CC(=O)c1ccc2c(c1[O-])[C@@H](c1ccc(C(=O)[O-])cc1)CC(=O)O2 ZINC000217749335 278250647 /nfs/dbraw/zinc/25/06/47/278250647.db2.gz LSXZZQZMFNTSNG-CYBMUJFWSA-N -2 3 326.304 2.734 50 0 biogenic EFAAHL O=c1c2[n-][n-]n(-c3ccccc3)c=2c(=O)n1-c1cccc(Cl)c1 ZINC000101144803 304719065 /nfs/dbraw/zinc/71/90/65/304719065.db2.gz HWVJBVZORFGBDO-KBPBESRZSA-N -2 3 326.743 2.838 50 0 EFAAHL COc1cc([N-]S(=O)(=O)c2ccccc2)c(Cl)c(C(=O)[O-])c1 ZINC000001058448 471380353 /nfs/dbraw/zinc/38/03/53/471380353.db2.gz YMKALKHYINCOAY-UHFFFAOYSA-N -2 3 341.772 2.848 50 0 EFAAHL CCC(=O)[N-]C(=O)c1c([N-]C(=O)CC)onc1-c1ccc(CC)s1 ZINC000004771703 471474002 /nfs/dbraw/zinc/47/40/02/471474002.db2.gz OXLYMZWAZRQTNT-UHFFFAOYSA-N -2 3 349.412 2.980 50 0 EFAAHL COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c(C)c1C ZINC000008715819 471701471 /nfs/dbraw/zinc/70/14/71/471701471.db2.gz YJWQXUZMFYDPHS-UHFFFAOYSA-N -2 3 335.381 2.811 50 0 EFAAHL CCc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)ccc1OC ZINC000011613976 471755113 /nfs/dbraw/zinc/75/51/13/471755113.db2.gz OQQXVPGTLHDOFE-UHFFFAOYSA-N -2 3 335.381 2.757 50 0 EFAAHL O=C(CSc1nc([O-])cc(=O)[n-]1)Nc1cc(Cl)cc(Cl)c1 ZINC000013881329 471845852 /nfs/dbraw/zinc/84/58/52/471845852.db2.gz GBMKSSGVUCDFSG-UHFFFAOYSA-N -2 3 346.195 2.513 50 0 EFAAHL COc1cc([N-]S(=O)(=O)c2ccccc2)c(Cl)cc1C(=O)[O-] ZINC000004685298 210248069 /nfs/dbraw/zinc/24/80/69/210248069.db2.gz LZXRKYIVYWKSEA-UHFFFAOYSA-N -2 3 341.772 2.848 50 0 EFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(F)cc4)c(=O)c2=3)cc1C ZINC000101260622 219119586 /nfs/dbraw/zinc/11/95/86/219119586.db2.gz NUBFZPIQFUMWNY-HOTGVXAUSA-N -2 3 338.342 2.940 50 0 EFAAHL O=c1c2[n-][n-]n(-c3ccc(F)cc3)c=2c(=O)n1-c1cccc(Cl)c1 ZINC000101277739 219121842 /nfs/dbraw/zinc/12/18/42/219121842.db2.gz OERRKNSIEISAOU-ZIAGYGMSSA-N -2 3 344.733 2.977 50 0 EFAAHL O=C([N-]CCCCCCCC[N-]C(=O)C(F)(F)F)C(F)(F)F ZINC000004015620 210100538 /nfs/dbraw/zinc/10/05/38/210100538.db2.gz NIVXSNBAHHAJIU-UHFFFAOYSA-N -2 3 336.276 2.684 50 0 EFAAHL COc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)cc1 ZINC000000067396 209398202 /nfs/dbraw/zinc/39/82/02/209398202.db2.gz WQVGFKAYHAUMLS-UHFFFAOYSA-N -2 3 341.772 2.848 50 0 EFAAHL Cc1ccc([O-])c(C(=O)N2C[C@@H](c3ccccc3)[C@H](C(=O)[O-])C2)c1 ZINC000091745431 218057522 /nfs/dbraw/zinc/05/75/22/218057522.db2.gz VTKPCQNCUJIVNI-JKSUJKDBSA-N -2 3 325.364 2.641 50 0 EFAAHL COC(=O)C[C@H](c1ccc([O-])c(Cl)c1)c1oc(C)cc(=O)c1[O-] ZINC000096114075 473305880 /nfs/dbraw/zinc/30/58/80/473305880.db2.gz SZMGWOOWHJUCFE-SNVBAGLBSA-N -2 3 338.743 2.708 50 0 biogenic EFAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(OCC(=O)[O-])cc2)c(C)c1 ZINC000000099825 471322942 /nfs/dbraw/zinc/32/29/42/471322942.db2.gz LBGBGSUDHPMNAM-UHFFFAOYSA-N -2 3 349.408 2.876 50 0 EFAAHL COc1ccc(S(=O)(=O)[N-]c2cccc(/C=C/C(=O)[O-])c2)cc1 ZINC000000314844 471347174 /nfs/dbraw/zinc/34/71/74/471347174.db2.gz UXTSMZTXAZRNPH-BJMVGYQFSA-N -2 3 333.365 2.594 50 0 EFAAHL CCOc1cc(C=C2SC(=O)[N-]C2=O)cc(Br)c1[O-] ZINC000002068457 471401778 /nfs/dbraw/zinc/40/17/78/471401778.db2.gz PAIQMMLSXDZBKP-WEVVVXLNSA-N -2 3 344.186 2.877 50 0 EFAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1C ZINC000002890205 471427535 /nfs/dbraw/zinc/42/75/35/471427535.db2.gz ZWSOCKXQUQHTFL-UHFFFAOYSA-N -2 3 335.381 2.893 50 0 EFAAHL COc1cc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc(OC)c1OC ZINC000005732688 471519113 /nfs/dbraw/zinc/51/91/13/471519113.db2.gz CPCPHNWWTJLXKQ-UHFFFAOYSA-N -2 3 344.319 2.897 50 0 endogenous,in-man EFAAHL C[C@H]1CCc2c(sc3c2-c2nnc([S-])n2-c2nnc([S-])n2-3)C1 ZINC000006416692 471544302 /nfs/dbraw/zinc/54/43/02/471544302.db2.gz HBJDWRDTANADJF-YFKPBYRVSA-N -2 3 348.482 2.592 50 0 EFAAHL O=c1[n-]c(Nc2nc3ccccc3o2)nc([O-])c1Cc1ccccc1 ZINC000017858925 471965198 /nfs/dbraw/zinc/96/51/98/471965198.db2.gz UESXWRALLWIDID-UHFFFAOYSA-N -2 3 334.335 2.951 50 0 EFAAHL O=c1c2[n-][n-]n(-c3ccccc3)c=2c(=O)n1-c1cccc(Cl)c1 ZINC000023109604 472026124 /nfs/dbraw/zinc/02/61/24/472026124.db2.gz HWVJBVZORFGBDO-ZIAGYGMSSA-N -2 3 326.743 2.838 50 0 EFAAHL COc1ccc(/C=C\C(=O)Nc2c([O-])cccc2C(=O)[O-])cc1OC ZINC000027645694 472188603 /nfs/dbraw/zinc/18/86/03/472188603.db2.gz HUBVPPBIEOCMIE-CLFYSBASSA-N -2 3 343.335 2.760 50 0 EFAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1C ZINC000252481658 474667741 /nfs/dbraw/zinc/66/77/41/474667741.db2.gz CQARHRPRKUHDCK-UHFFFAOYSA-N -2 3 328.372 2.658 50 0 EFAAHL O=C([O-])Cn1ccc([C@@H]2CCCN(Cc3cccc([O-])c3Cl)C2)n1 ZINC000426667359 477735066 /nfs/dbraw/zinc/73/50/66/477735066.db2.gz JGKHFHHLYMVMMM-GFCCVEGCSA-N -2 3 349.818 2.706 50 0 EFAAHL O=c1cc(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000100916365 219111109 /nfs/dbraw/zinc/11/11/09/219111109.db2.gz BAHTWINWFXNTQL-UHFFFAOYSA-N -2 3 330.347 2.583 50 0 EFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(F)cc4)c(=O)c2=3)cc1C ZINC000101260627 219119670 /nfs/dbraw/zinc/11/96/70/219119670.db2.gz NUBFZPIQFUMWNY-CVEARBPZSA-N -2 3 338.342 2.940 50 0 EFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4cccc(F)c4)c(=O)c2=3)cc1F ZINC000101277768 219121626 /nfs/dbraw/zinc/12/16/26/219121626.db2.gz VYJKAUFOWDUUSY-GJZGRUSLSA-N -2 3 342.305 2.771 50 0 EFAAHL O=c1[n-]c(=S)[nH]c([O-])c1[C@@H]1NCCc2c3cc(Cl)ccc3[nH]c21 ZINC000020759752 212169920 /nfs/dbraw/zinc/16/99/20/212169920.db2.gz JUVBSRQOLFUIMA-LBPRGKRZSA-N -2 3 348.815 2.508 50 0 biogenic EFAAHL CC[C@@H](C)n1c([O-])c([C@H]2NCCc3ccccc32)c(=O)[n-]c1=S ZINC000020149730 212106572 /nfs/dbraw/zinc/10/65/72/212106572.db2.gz IVNSGPKXWFKZIV-YGRLFVJLSA-N -2 3 331.441 2.818 50 0 EFAAHL COc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c(C)cc1C ZINC000011613977 211226737 /nfs/dbraw/zinc/22/67/37/211226737.db2.gz RNLGQLKVSSPWAM-UHFFFAOYSA-N -2 3 335.381 2.811 50 0 EFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(F)c4)c=3c2=O)cc1F ZINC000101260558 301623868 /nfs/dbraw/zinc/62/38/68/301623868.db2.gz LGLUQPKCOQJLJC-CABCVRRESA-N -2 3 342.305 2.771 50 0 EFAAHL O=C(Nc1cccc([O-])c1)c1c([O-])n2c3c(cccc3c1=O)CCC2 ZINC000001322460 471384805 /nfs/dbraw/zinc/38/48/05/471384805.db2.gz YSFHGIGYHAHTGU-UHFFFAOYSA-N -2 3 336.347 2.611 50 0 EFAAHL C[C@H](NC(=S)Nc1cccc(Cl)c1Cl)P(=O)([O-])[O-] ZINC000003045846 471431432 /nfs/dbraw/zinc/43/14/32/471431432.db2.gz NKGKGJOEOXHLIT-RXMQYKEDSA-N -2 3 329.145 2.804 50 0 EFAAHL COc1cccc(NC(=O)c2cc3ccc([O-])cc3o/c2=N\[O-])c1 ZINC000004677385 210244834 /nfs/dbraw/zinc/24/48/34/210244834.db2.gz HTUMPPPWHOUPQI-ZPHPHTNESA-N -2 3 326.308 2.689 50 0 EFAAHL COc1cc(=O)c2c([O-])c([O-])c([C@@H]3CC=C(OC)C(=O)C3)oc-2c1 ZINC000100057274 219089852 /nfs/dbraw/zinc/08/98/52/219089852.db2.gz OIZRJFXNIACEIR-MRVPVSSYSA-N -2 3 332.308 2.672 50 0 EFAAHL Cc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc5c(c4)CCC5)c(=O)c2=3)c1 ZINC000101262576 219119707 /nfs/dbraw/zinc/11/97/07/219119707.db2.gz QADSBWXIGOPAPN-ROUUACIJSA-N -2 3 346.390 2.982 50 0 EFAAHL Cc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)c(F)c4)c(=O)c2=3)c1 ZINC000101260606 219120078 /nfs/dbraw/zinc/12/00/78/219120078.db2.gz SXYUEWWGSQBQGB-CVEARBPZSA-N -2 3 338.342 2.940 50 0 EFAAHL CCOc1ccc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc1 ZINC000004115330 210123452 /nfs/dbraw/zinc/12/34/52/210123452.db2.gz CEWKRSAOCGOXLO-UHFFFAOYSA-N -2 3 328.372 2.740 50 0 EFAAHL O=c1[n-]c(N2CCc3ccccc3C2)nc([O-])c1Cc1ccccc1 ZINC000012407313 285196475 /nfs/dbraw/zinc/19/64/75/285196475.db2.gz IUGXRIHXAYGHNG-UHFFFAOYSA-N -2 3 333.391 2.629 50 0 EFAAHL CCN1CCC[C@H]1CNC(=O)c1c([O-])c(Cl)cc(Cl)c1[O-] ZINC000025757268 285287541 /nfs/dbraw/zinc/28/75/41/285287541.db2.gz DPQOMEPZWBXAMA-QMMMGPOBSA-N -2 3 333.215 2.619 50 0 in-vitro EFAAHL CC(=O)c1ccc2c(c1[O-])[C@H](c1ccc(C(=O)[O-])cc1)CC(=O)O2 ZINC000217749242 278251057 /nfs/dbraw/zinc/25/10/57/278251057.db2.gz LSXZZQZMFNTSNG-ZDUSSCGKSA-N -2 3 326.304 2.734 50 0 biogenic EFAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1C ZINC000032601569 472444915 /nfs/dbraw/zinc/44/49/15/472444915.db2.gz JQZAEHFZZLWYKA-UHFFFAOYSA-N -2 3 335.381 2.893 50 0 EFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4cccc(F)c4)c(=O)c2=3)cc1F ZINC000033274063 202254907 /nfs/dbraw/zinc/25/49/07/202254907.db2.gz VYJKAUFOWDUUSY-HUUCEWRRSA-N -2 3 342.305 2.771 50 0 EFAAHL O=C([O-])c1ccc(C[C@H]2CCN(C(=O)c3ccccc3[O-])C2)cc1 ZINC000072424973 203222141 /nfs/dbraw/zinc/22/21/41/203222141.db2.gz SGWLVXBBYNMRNU-CQSZACIVSA-N -2 3 325.364 2.795 50 0 EFAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(F)cc4)c=3c2=O)cc1 ZINC000101260099 204002349 /nfs/dbraw/zinc/00/23/49/204002349.db2.gz HESAHRZITPKGOZ-HZPDHXFCSA-N -2 3 338.342 2.886 50 0 EFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4cccc(F)c4)c(=O)c2=3)cc1F ZINC000101277773 204003857 /nfs/dbraw/zinc/00/38/57/204003857.db2.gz VYJKAUFOWDUUSY-CABCVRRESA-N -2 3 342.305 2.771 50 0 EFAAHL CCOC(=O)c1cc(Br)c([O-])c(Br)c1[O-] ZINC000000391463 206236068 /nfs/dbraw/zinc/23/60/68/206236068.db2.gz MADHLNMZOUVVMI-UHFFFAOYSA-N -2 3 339.967 2.800 50 0 EFAAHL O=C(CSc1nc2ccccc2o1)[N-]C(=O)c1ccccc1[O-] ZINC000000500850 471366562 /nfs/dbraw/zinc/36/65/62/471366562.db2.gz WRURYJJFVUCNKC-UHFFFAOYSA-N -2 3 328.349 2.582 50 0 EFAAHL O=C([O-])CCCC[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000001795961 471398451 /nfs/dbraw/zinc/39/84/51/471398451.db2.gz ZAQUPVQEYREVMO-UHFFFAOYSA-N -2 3 326.201 2.527 50 0 EFAAHL O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)cc1 ZINC000003855774 471454842 /nfs/dbraw/zinc/45/48/42/471454842.db2.gz JDFHYYYUCRUEPX-UHFFFAOYSA-N -2 3 329.736 2.978 50 0 EFAAHL COc1ccc(-c2cc(=O)c3c([O-])c(OC)c([O-])cc3o2)cc1OC ZINC000006018691 471529612 /nfs/dbraw/zinc/52/96/12/471529612.db2.gz DRRWBCNQOKKKOL-UHFFFAOYSA-N -2 3 344.319 2.897 50 0 endogenous,in-man EFAAHL [O-]c1cc(O)ccc1-c1n[n-]c(=S)n1Cc1ccc2c(c1)OCO2 ZINC000013692244 471839230 /nfs/dbraw/zinc/83/92/30/471839230.db2.gz QXISASWEOSLSRB-UHFFFAOYSA-N -2 3 343.364 2.796 50 0 EFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(F)c4)c=3c2=O)cc1F ZINC000101260555 472531117 /nfs/dbraw/zinc/53/11/17/472531117.db2.gz LGLUQPKCOQJLJC-GJZGRUSLSA-N -2 3 342.305 2.771 50 0 EFAAHL O=C([O-])Cn1ccc([C@H]2CCCN(Cc3cccc([O-])c3Cl)C2)n1 ZINC000426667360 477735003 /nfs/dbraw/zinc/73/50/03/477735003.db2.gz JGKHFHHLYMVMMM-LBPRGKRZSA-N -2 3 349.818 2.706 50 0 EFAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(F)cc4)c=3c2=O)cc1 ZINC000101260095 219119562 /nfs/dbraw/zinc/11/95/62/219119562.db2.gz HESAHRZITPKGOZ-CVEARBPZSA-N -2 3 338.342 2.886 50 0 EFAAHL Cc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc5c(c4)CCC5)c(=O)c2=3)c1 ZINC000101262579 219119849 /nfs/dbraw/zinc/11/98/49/219119849.db2.gz QADSBWXIGOPAPN-MSOLQXFVSA-N -2 3 346.390 2.982 50 0 EFAAHL O=c1c2[n-][n-]n(-c3ccccc3)c=2c(=O)n1-c1cccc(Cl)c1 ZINC000101144807 304706173 /nfs/dbraw/zinc/70/61/73/304706173.db2.gz HWVJBVZORFGBDO-KGLIPLIRSA-N -2 3 326.743 2.838 50 0 EFAAHL COc1cc(=O)c2c([O-])c([O-])c(-c3ccc(OC)c(O)c3)oc-2c1 ZINC000001645590 471395058 /nfs/dbraw/zinc/39/50/58/471395058.db2.gz BWORNNDZQGOKBY-UHFFFAOYSA-N -2 3 330.292 2.594 50 0 biogenic,in-vitro EFAAHL CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)cc1 ZINC000003209119 471436118 /nfs/dbraw/zinc/43/61/18/471436118.db2.gz WSKKSNHVFSBNIO-UHFFFAOYSA-N -2 3 335.381 2.893 50 0 EFAAHL CC(C)C[C@H]([N-]S(=O)(=O)c1c(Cl)cccc1Cl)C(=O)[O-] ZINC000003289732 471441232 /nfs/dbraw/zinc/44/12/32/471441232.db2.gz ZGTSGKVKLXVHQP-JTQLQIEISA-N -2 3 340.228 2.771 50 0 EFAAHL COc1ccc(-c2cc(=O)c3c([O-])c(OC)c([O-])cc3o2)cc1O ZINC000006484605 471547392 /nfs/dbraw/zinc/54/73/92/471547392.db2.gz VCWFILUULGOFCD-UHFFFAOYSA-N -2 3 330.292 2.594 50 0 biogenic,in-vitro EFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(F)c4)c=3c2=O)cc1F ZINC000023125723 472027450 /nfs/dbraw/zinc/02/74/50/472027450.db2.gz LGLUQPKCOQJLJC-LSDHHAIUSA-N -2 3 342.305 2.771 50 0 EFAAHL CC[C@H](C)n1c([O-])c([C@@H]2OC(=O)c3ccccc32)c(=O)[n-]c1=S ZINC000101090222 472530546 /nfs/dbraw/zinc/53/05/46/472530546.db2.gz JWWIPEZIEFRTON-QPUJVOFHSA-N -2 3 332.381 2.842 50 0 EFAAHL CC[C@H](C)n1c([O-])c([C@H]2OC(=O)c3ccccc32)c(=O)[n-]c1=S ZINC000101090219 472530709 /nfs/dbraw/zinc/53/07/09/472530709.db2.gz JWWIPEZIEFRTON-UFBFGSQYSA-N -2 3 332.381 2.842 50 0 EFAAHL O=C([O-])Cn1nccc1[C@H]1CCCN(Cc2cccc([O-])c2Cl)C1 ZINC000426522884 477713768 /nfs/dbraw/zinc/71/37/68/477713768.db2.gz LTWWUBZZZXHZQT-LBPRGKRZSA-N -2 3 349.818 2.706 50 0 EFAAHL O=C(Nc1ccccc1[O-])c1c([O-])c2cccc3c2n(c1=O)CCC3 ZINC000100662855 219104421 /nfs/dbraw/zinc/10/44/21/219104421.db2.gz PSGWTJTZBWMYBI-UHFFFAOYSA-N -2 3 336.347 2.611 50 0 biogenic EFAAHL O=C([O-])CSCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1 ZINC000003298501 304072933 /nfs/dbraw/zinc/07/29/33/304072933.db2.gz TZHJEYKMHGLAGJ-UHFFFAOYSA-N -2 3 332.406 2.969 50 0 EFAAHL COC(=O)C[C@@H](c1ccc([O-])c(Cl)c1)c1oc(C)cc(=O)c1[O-] ZINC000096114074 473305542 /nfs/dbraw/zinc/30/55/42/473305542.db2.gz SZMGWOOWHJUCFE-JTQLQIEISA-N -2 3 338.743 2.708 50 0 biogenic EFAAHL O=C([O-])CCCCC[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000001795962 471398298 /nfs/dbraw/zinc/39/82/98/471398298.db2.gz RCBXQZHXGXHSLU-UHFFFAOYSA-N -2 3 340.228 2.917 50 0 EFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4cccc(F)c4)c(=O)c2=3)cc1C ZINC000101277760 219121668 /nfs/dbraw/zinc/12/16/68/219121668.db2.gz QYVPQPXQQFTWDR-JKSUJKDBSA-N -2 3 338.342 2.940 50 0 EFAAHL CCCCCCc1cccc(NC(=O)[C@H](N)CCP(=O)([O-])[O-])c1 ZINC000038190873 213205531 /nfs/dbraw/zinc/20/55/31/213205531.db2.gz FWJRVGZWNDOOFH-OAHLLOKOSA-N -2 3 342.376 2.643 50 0 in-vitro EFAAHL Cc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)c(F)c4)c(=O)c2=3)c1 ZINC000023125727 212351077 /nfs/dbraw/zinc/35/10/77/212351077.db2.gz SXYUEWWGSQBQGB-HZPDHXFCSA-N -2 3 338.342 2.940 50 0 EFAAHL CCc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])ccc1OC ZINC000008845850 211011279 /nfs/dbraw/zinc/01/12/79/211011279.db2.gz IIDWITYBHHCFGJ-UHFFFAOYSA-N -2 3 335.381 2.757 50 0 EFAAHL C[C@@H](NC(=S)Nc1cccc(Cl)c1Cl)P(=O)([O-])[O-] ZINC000002567001 471411609 /nfs/dbraw/zinc/41/16/09/471411609.db2.gz NKGKGJOEOXHLIT-YFKPBYRVSA-N -2 3 329.145 2.804 50 0 EFAAHL COc1ccc(-c2oc3cc([O-])cc([O-])c3c(=O)c2OC)cc1O ZINC000005640267 471514822 /nfs/dbraw/zinc/51/48/22/471514822.db2.gz ZSPZNFOLWQEVQJ-UHFFFAOYSA-N -2 3 330.292 2.594 50 0 biogenic,in-vivo EFAAHL COc1ccc([N-]S(=O)(=O)c2ccc3oc(=S)[n-]c3c2)cc1 ZINC000006181721 471534394 /nfs/dbraw/zinc/53/43/94/471534394.db2.gz GJJYIQJJIOIBKP-UHFFFAOYSA-N -2 3 336.394 2.926 50 0 EFAAHL CC(=O)c1ccc(OC(C)C)c(Cc2c([O-])[nH]c(=S)[n-]c2=O)c1 ZINC000006493459 471547461 /nfs/dbraw/zinc/54/74/61/471547461.db2.gz DCIDOXBJPJVTFZ-UHFFFAOYSA-N -2 3 334.397 2.757 50 0 EFAAHL CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1C ZINC000032585670 472443084 /nfs/dbraw/zinc/44/30/84/472443084.db2.gz LRPQMZHFPFWRIJ-UHFFFAOYSA-N -2 3 335.381 2.893 50 0 EFAAHL C[C@H](O[N-]C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000709067898 568417134 /nfs/dbraw/zinc/41/71/34/568417134.db2.gz LLTVQTCVRBPRME-NSHDSACASA-N -2 3 327.336 2.930 50 0 EFAAHL