smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N[C@H](c2ccccn2)c2ccc3cccnc3c2[O-])cc1Cl ZINC000027644863 209178333 /nfs/dbraw/zinc/17/83/33/209178333.db2.gz XYZOMDLCEISUJW-NRFANRHFSA-N -1 3 391.858 5.199 40 10 GKCBHM Cc1ccc2ccc([C@H](Nc3ccccc3F)c3cccc(F)c3)c([O-])c2n1 ZINC000054200394 206210199 /nfs/dbraw/zinc/21/01/99/206210199.db2.gz YKZKHHDRPOTRHD-OAQYLSRUSA-N -1 3 376.406 5.729 40 10 GKCBHM CCCC(=O)N[C@@H](c1ccc(Cl)cc1Cl)c1c([O-])ccc2ccccc21 ZINC000004957192 208547093 /nfs/dbraw/zinc/54/70/93/208547093.db2.gz XCOULJSXOKDHCG-NRFANRHFSA-N -1 3 388.294 5.858 40 10 GKCBHM O=C1OC(c2ccc(Br)cc2)=C/C1=C\c1c([O-])ccc2ccccc21 ZINC000408722937 534805471 /nfs/dbraw/zinc/80/54/71/534805471.db2.gz OPYYZOLNIOFXPL-RVDMUPIBSA-N -1 3 393.236 5.289 40 10 GKCBHM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(Cl)cc1C ZINC000112121690 528065435 /nfs/dbraw/zinc/06/54/35/528065435.db2.gz RXIBBLOZSJSYLF-ZHZULCJRSA-N -1 3 385.870 5.676 40 10 GKCBHM CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(C)cc1C ZINC000112123485 528065887 /nfs/dbraw/zinc/06/58/87/528065887.db2.gz PKQOBMHEYKNYDO-PGMHBOJBSA-N -1 3 392.459 5.100 40 10 GKCBHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cccc(Nc2ccccc2)c1 ZINC000100929740 570279491 /nfs/dbraw/zinc/27/94/91/570279491.db2.gz KOHTWECUAIESAP-KQWNVCNZSA-N -1 3 382.467 5.457 40 10 GKCBHM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1c2ccccc2nc2ccccc21 ZINC000100945119 570279728 /nfs/dbraw/zinc/27/97/28/570279728.db2.gz MCEWROKQEDYLGV-ZHZULCJRSA-N -1 3 396.425 5.246 40 10 GKCBHM O=C1c2cccc([O-])c2C(=O)c2c(Nc3cc(Cl)ccc3Cl)cccc21 ZINC000004610609 570387248 /nfs/dbraw/zinc/38/72/48/570387248.db2.gz CKNGUJPVMVIKTR-UHFFFAOYSA-N -1 3 384.218 5.218 40 10 GKCBHM O=C1OC(c2ccc(-c3ccccc3)cc2)=C/C1=C\c1c([O-])ccc2ccccc12 ZINC000409052231 570696142 /nfs/dbraw/zinc/69/61/42/570696142.db2.gz QTELULXPDDIQEN-CJLVFECKSA-N -1 3 390.438 6.194 40 10 GKCBHM CCOC(=O)c1ccccc1N[C@H](c1ccccc1)c1ccc2cccnc2c1[O-] ZINC000005422593 570897707 /nfs/dbraw/zinc/89/77/07/570897707.db2.gz CFRIVAVQXGZCHZ-JOCHJYFZSA-N -1 3 398.462 5.319 40 10 GKCBHM CC(=Nc1ccc(C)cc1C)c1c(=O)n(-c2ccc(F)cc2)[n-]c1-c1ccccc1 ZINC000017081692 570915896 /nfs/dbraw/zinc/91/58/96/570915896.db2.gz XZSKTVQLJAVNNW-NKFKGCMQSA-N -1 3 399.469 5.580 40 10 GKCBHM CC(=Nc1ccc(C)c(C)c1)c1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1 ZINC000017077988 570917197 /nfs/dbraw/zinc/91/71/97/570917197.db2.gz ZNJJYTZVKCERMM-NMWGTECJSA-N -1 3 381.479 5.440 40 10 GKCBHM CC(=Nc1ccc(C)cc1)c1c(=O)n(-c2ccc(F)cc2)[n-]c1-c1ccccc1 ZINC000017078676 570917746 /nfs/dbraw/zinc/91/77/46/570917746.db2.gz BPDVWGMJIHOABA-XLNRJJMWSA-N -1 3 385.442 5.271 40 10 GKCBHM COc1ccccc1[C@H](NC(=O)C1CCCCC1)c1c([O-])ccc2ccccc21 ZINC000019893058 570931543 /nfs/dbraw/zinc/93/15/43/570931543.db2.gz JQUDBDBOXHGXRH-DEOSSOPVSA-N -1 3 389.495 5.340 40 10 GKCBHM COc1ccccc1[C@@H](NC(=O)C1CCCCC1)c1c([O-])ccc2ccccc21 ZINC000019893056 570931815 /nfs/dbraw/zinc/93/18/15/570931815.db2.gz JQUDBDBOXHGXRH-XMMPIXPASA-N -1 3 389.495 5.340 40 10 GKCBHM [O-]c1c([C@H](Nc2cccnc2)c2ccc(C(F)(F)F)cc2)ccc2cccnc21 ZINC000001065023 209295980 /nfs/dbraw/zinc/29/59/80/209295980.db2.gz DENCCOZMOOLBIS-LJQANCHMSA-N -1 3 395.384 5.556 40 10 GKCBHM Cc1ccc(N[C@H](c2ccccc2)c2cc(Cl)c3cccnc3c2[O-])nc1 ZINC000045944526 212118316 /nfs/dbraw/zinc/11/83/16/212118316.db2.gz ASXQXISXNJMZSA-HXUWFJFHSA-N -1 3 375.859 5.499 40 10 GKCBHM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(Cl)c(Cl)c1 ZINC000101148256 206217147 /nfs/dbraw/zinc/21/71/47/206217147.db2.gz BDIQOELWEKHISS-NTEUORMPSA-N -1 3 380.662 5.365 40 10 GKCBHM Cc1ccccc1[C@@H](Nc1ccccn1)c1cc(Cl)c2cccnc2c1[O-] ZINC000008036178 221024611 /nfs/dbraw/zinc/02/46/11/221024611.db2.gz YVABSISGPJUKGO-HXUWFJFHSA-N -1 3 375.859 5.499 40 10 GKCBHM COc1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)c(Cl)c3)c2=O)cc1Cl ZINC000408533496 533994497 /nfs/dbraw/zinc/99/44/97/533994497.db2.gz SQGLURSXJAYUBJ-GDNBJRDFSA-N -1 3 390.270 5.029 40 10 GKCBHM CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(C)c(C)c1 ZINC000112123452 528065539 /nfs/dbraw/zinc/06/55/39/528065539.db2.gz BSUUMINKFFGOPA-PGMHBOJBSA-N -1 3 392.459 5.100 40 10 GKCBHM CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1cccc(Cl)c1C ZINC000103919033 528065594 /nfs/dbraw/zinc/06/55/94/528065594.db2.gz WTXXCQKTGAZKAR-QNGOZBTKSA-N -1 3 397.906 5.546 40 10 GKCBHM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(F)cc1 ZINC000103918883 528067120 /nfs/dbraw/zinc/06/71/20/528067120.db2.gz LJNWPZNDOFFUOY-UYRXBGFRSA-N -1 3 394.475 5.324 40 10 GKCBHM [O-]c1c([C@H](Nc2ccccn2)c2ccc(C(F)(F)F)cc2)ccc2cccnc21 ZINC000001463363 570437393 /nfs/dbraw/zinc/43/73/93/570437393.db2.gz INVQPPWIRWLBBU-LJQANCHMSA-N -1 3 395.384 5.556 40 10 GKCBHM CCOC(=O)c1[n-]c2ccc(F)cc2c1/N=N/N1C[C@]2(C)C[C@H]1CC(C)(C)C2 ZINC000002309948 570543380 /nfs/dbraw/zinc/54/33/80/570543380.db2.gz SOHRZVRLOILYOR-OYJUJUJPSA-N -1 3 386.471 5.383 40 10 GKCBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1 ZINC000058850447 570648144 /nfs/dbraw/zinc/64/81/44/570648144.db2.gz LVBMQQZODDYMOC-UHFFFAOYSA-N -1 3 395.311 5.202 40 10 GKCBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1 ZINC000058850398 570648260 /nfs/dbraw/zinc/64/82/60/570648260.db2.gz OPVBUTULSFWHRK-UHFFFAOYSA-N -1 3 376.481 5.048 40 10 GKCBHM CCc1ccc(N=C(C)c2c(=O)n(-c3ccc(F)cc3)[n-]c2-c2ccccc2)cc1 ZINC000017081688 570915902 /nfs/dbraw/zinc/91/59/02/570915902.db2.gz LWOUGMKZKVCPMG-QJOMJCCJSA-N -1 3 399.469 5.525 40 10 GKCBHM CC(=Nc1cc(C)cc(C)c1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000017077030 570916504 /nfs/dbraw/zinc/91/65/04/570916504.db2.gz SKGPWXGYSMSNEY-RGEXLXHISA-N -1 3 376.485 5.022 40 10 GKCBHM COc1ccc(N[C@H](c2ccncc2)c2ccc3cccnc3c2[O-])cc1Cl ZINC000096298892 212074902 /nfs/dbraw/zinc/07/49/02/212074902.db2.gz SULWNGCVTLCHBS-HXUWFJFHSA-N -1 3 391.858 5.199 40 10 GKCBHM COc1cc(-n2[n-]c(C)c(C=Nc3cccc4ccccc43)c2=O)ccc1Cl ZINC000408526161 532959818 /nfs/dbraw/zinc/95/98/18/532959818.db2.gz ARQKAGYZSCRQOP-AQTBWJFISA-N -1 3 391.858 5.220 40 10 GKCBHM CC(=Nc1ccc(Oc2ccccc2)cc1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000112121398 527540641 /nfs/dbraw/zinc/54/06/41/527540641.db2.gz YIIASAIVSQONBP-QJOMJCCJSA-N -1 3 383.451 5.588 40 10 GKCBHM CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(Cl)cc1C ZINC000112124544 528064901 /nfs/dbraw/zinc/06/49/01/528064901.db2.gz CKYDKDUEAKSYIQ-QNGOZBTKSA-N -1 3 397.906 5.546 40 10 GKCBHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1c2ccccc2nc2ccccc21 ZINC000100927419 570279485 /nfs/dbraw/zinc/27/94/85/570279485.db2.gz BUCDLIYWWSCTBK-HKWRFOASSA-N -1 3 378.435 5.107 40 10 GKCBHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1c2ccccc2nc2ccccc21 ZINC000104820135 570303603 /nfs/dbraw/zinc/30/36/03/570303603.db2.gz SKZGEKXHDRIOKR-QNGOZBTKSA-N -1 3 392.462 5.415 40 10 GKCBHM [O-]c1c([C@H](Nc2ccccn2)c2ccccc2F)cc(Cl)c2cccnc12 ZINC000005065550 570428101 /nfs/dbraw/zinc/42/81/01/570428101.db2.gz CWNKFDCPRPBCRF-LJQANCHMSA-N -1 3 379.822 5.329 40 10 GKCBHM [O-]c1c([C@@H](Nc2cccnc2)c2ccc(Cl)cc2)cc(Cl)c2cccnc12 ZINC000008036182 570521432 /nfs/dbraw/zinc/52/14/32/570521432.db2.gz BFHXZASMXDDGDK-IBGZPJMESA-N -1 3 396.277 5.844 40 10 GKCBHM CCOC(=O)c1cccc(N[C@@H](c2ccccc2)c2ccc3cccnc3c2[O-])c1 ZINC000027644717 570542642 /nfs/dbraw/zinc/54/26/42/570542642.db2.gz NJTIOYBMAQHOPM-QFIPXVFZSA-N -1 3 398.462 5.319 40 10 GKCBHM CCCCC(=O)N[C@@H](c1ccc(C(C)C)cc1)c1c([O-])ccc2ccccc21 ZINC000004957202 570646962 /nfs/dbraw/zinc/64/69/62/570646962.db2.gz VQAPDDGPUMMEIJ-VWLOTQADSA-N -1 3 375.512 6.065 40 10 GKCBHM [O-]c1c([C@@H](Nc2cccc3cccnc32)c2ccccc2)ccc2cccnc21 ZINC000013283040 570752380 /nfs/dbraw/zinc/75/23/80/570752380.db2.gz RBSPENDGIMQZGB-QFIPXVFZSA-N -1 3 377.447 5.690 40 10 GKCBHM CCCC[NH+](Cc1c([O-])ccc2ccccc21)Cc1c([O-])ccc2ccccc21 ZINC000004706017 570897338 /nfs/dbraw/zinc/89/73/38/570897338.db2.gz LANZFGLWXMOCID-UHFFFAOYSA-N -1 3 385.507 6.207 40 10 GKCBHM CC(=Nc1cc(C)cc(C)c1)c1c(=O)n(-c2ccc(F)cc2)[n-]c1-c1ccccc1 ZINC000017081693 570915954 /nfs/dbraw/zinc/91/59/54/570915954.db2.gz NSSUTYDQSHRGMU-NKFKGCMQSA-N -1 3 399.469 5.580 40 10 GKCBHM CC(=Nc1ccc(C)c(C)c1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000017077023 570916415 /nfs/dbraw/zinc/91/64/15/570916415.db2.gz SCWJFFSUXOBSOB-RGEXLXHISA-N -1 3 376.485 5.022 40 10 GKCBHM CC(=Nc1cc(C)cc(C)c1)c1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1 ZINC000017077990 570917184 /nfs/dbraw/zinc/91/71/84/570917184.db2.gz LLTHGQAQYPQMBK-NMWGTECJSA-N -1 3 381.479 5.440 40 10 GKCBHM CC(=Nc1ccc(Cl)cc1C)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000017081198 570918865 /nfs/dbraw/zinc/91/88/65/570918865.db2.gz ROQVSXSRYQGELE-PDGQHHTCSA-N -1 3 396.903 5.367 40 10 GKCBHM [O-]c1c([C@H](Nc2cccnc2)c2ccc(Cl)cc2)cc(Cl)c2cccnc12 ZINC000008036183 204259719 /nfs/dbraw/zinc/25/97/19/204259719.db2.gz BFHXZASMXDDGDK-LJQANCHMSA-N -1 3 396.277 5.844 40 10 GKCBHM Cc1ccc2ccc([C@@H](Nc3ccccc3F)c3cccc(F)c3)c([O-])c2n1 ZINC000054200395 209113107 /nfs/dbraw/zinc/11/31/07/209113107.db2.gz YKZKHHDRPOTRHD-NRFANRHFSA-N -1 3 376.406 5.729 40 10 GKCBHM COc1ccc(N[C@@H](c2ccccn2)c2ccc3cccnc3c2[O-])cc1Cl ZINC000027644856 206253155 /nfs/dbraw/zinc/25/31/55/206253155.db2.gz XYZOMDLCEISUJW-OAQYLSRUSA-N -1 3 391.858 5.199 40 10 GKCBHM CCCCC(=O)N[C@H](c1ccc(C(C)C)cc1)c1c([O-])ccc2ccccc21 ZINC000004957203 211556986 /nfs/dbraw/zinc/55/69/86/211556986.db2.gz VQAPDDGPUMMEIJ-RUZDIDTESA-N -1 3 375.512 6.065 40 10 GKCBHM COc1ccc2cc(C3=C/C(=C\c4c([O-])ccc5ccccc54)C(=O)O3)ccc2c1 ZINC000408722533 533326665 /nfs/dbraw/zinc/32/66/65/533326665.db2.gz JTIXRAHBWNFTAJ-XSFVSMFZSA-N -1 3 394.426 5.689 40 10 GKCBHM CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(Cl)cc1 ZINC000112124501 528064864 /nfs/dbraw/zinc/06/48/64/528064864.db2.gz RXEQYOUGPCXWDI-UYRXBGFRSA-N -1 3 398.850 5.137 40 10 GKCBHM CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(C)cc1C ZINC000112119643 528065062 /nfs/dbraw/zinc/06/50/62/528065062.db2.gz USMXLTGOEZGFLB-XLNRJJMWSA-N -1 3 377.488 5.201 40 10 GKCBHM CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(C)c(C)c1 ZINC000112119716 528065482 /nfs/dbraw/zinc/06/54/82/528065482.db2.gz ITUFTAZDAORKAN-XLNRJJMWSA-N -1 3 377.488 5.201 40 10 GKCBHM CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(Br)cc1 ZINC000112124587 528066614 /nfs/dbraw/zinc/06/66/14/528066614.db2.gz FHALDFXVBUUFGY-RGEXLXHISA-N -1 3 398.304 5.338 40 10 GKCBHM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccccc1 ZINC000103918673 528067153 /nfs/dbraw/zinc/06/71/53/528067153.db2.gz RNRLZIMYUKUFCZ-RGEXLXHISA-N -1 3 376.485 5.185 40 10 GKCBHM CCOc1ccc(N=C(C)c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)cc1 ZINC000112124685 528481117 /nfs/dbraw/zinc/48/11/17/528481117.db2.gz SHVICZFKFYTOKM-NKFKGCMQSA-N -1 3 397.478 5.222 40 10 GKCBHM [O-]c1c([C@@H](Nc2ccccn2)c2ccc(C(F)(F)F)cc2)ccc2cccnc21 ZINC000001463362 570437655 /nfs/dbraw/zinc/43/76/55/570437655.db2.gz INVQPPWIRWLBBU-IBGZPJMESA-N -1 3 395.384 5.556 40 10 GKCBHM [O-]c1c([C@H](Nc2cccc3ccccc32)c2ccccc2)ccc2cccnc21 ZINC000008617646 570536016 /nfs/dbraw/zinc/53/60/16/570536016.db2.gz YDLXQKOBCIJTTR-XMMPIXPASA-N -1 3 376.459 6.295 40 10 GKCBHM CCCC(=O)N[C@H](c1ccc(Cl)cc1Cl)c1c([O-])ccc2ccccc21 ZINC000004957193 570646996 /nfs/dbraw/zinc/64/69/96/570646996.db2.gz XCOULJSXOKDHCG-OAQYLSRUSA-N -1 3 388.294 5.858 40 10 GKCBHM CCc1ccccc1N=C(C)c1c(=O)n(-c2ccc(F)cc2)[n-]c1-c1ccccc1 ZINC000017081694 570915946 /nfs/dbraw/zinc/91/59/46/570915946.db2.gz DFKGFKKHLNBHBU-QJOMJCCJSA-N -1 3 399.469 5.525 40 10 GKCBHM CCc1ccc(N=C(C)c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)cc1 ZINC000017077992 570917137 /nfs/dbraw/zinc/91/71/37/570917137.db2.gz MPELFAOEHIEOKI-NKFKGCMQSA-N -1 3 381.479 5.386 40 10 GKCBHM CC(=Nc1cccc(Cl)c1C)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000017081197 570918973 /nfs/dbraw/zinc/91/89/73/570918973.db2.gz UJTZJAKGXZWDHM-PDGQHHTCSA-N -1 3 396.903 5.367 40 10 GKCBHM COc1ccc(N[C@@H](c2ccncc2)c2ccc3cccnc3c2[O-])cc1Cl ZINC000096298891 570998869 /nfs/dbraw/zinc/99/88/69/570998869.db2.gz SULWNGCVTLCHBS-FQEVSTJZSA-N -1 3 391.858 5.199 40 10 GKCBHM Cc1cccc(N[C@H](c2ccccc2)c2cc(Cl)c3cccnc3c2[O-])n1 ZINC000045944531 212118447 /nfs/dbraw/zinc/11/84/47/212118447.db2.gz MWABDKXXBDTNAV-HXUWFJFHSA-N -1 3 375.859 5.499 40 10 GKCBHM COc1ccc(C)cc1N[C@H](c1ccccc1)c1ccc2ccc(C)nc2c1[O-] ZINC000054621610 205139181 /nfs/dbraw/zinc/13/91/81/205139181.db2.gz CULORMIVCSTWFO-HSZRJFAPSA-N -1 3 384.479 5.767 40 10 GKCBHM [O-]c1c([C@@H](Nc2nc3ccccc3s2)c2ccccc2)ccc2cccnc21 ZINC000013236156 221264369 /nfs/dbraw/zinc/26/43/69/221264369.db2.gz RVEAMUTXPUACCQ-FQEVSTJZSA-N -1 3 383.476 5.752 40 10 GKCBHM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(OCC)cc1 ZINC000103918953 528065252 /nfs/dbraw/zinc/06/52/52/528065252.db2.gz SANUPRQGYPHEGY-QNGOZBTKSA-N -1 3 381.451 5.113 40 10 GKCBHM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1cccc(Cl)c1C ZINC000103919035 528065276 /nfs/dbraw/zinc/06/52/76/528065276.db2.gz DNSVASCXWMZLLU-ZHZULCJRSA-N -1 3 385.870 5.676 40 10 GKCBHM CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1cc(C)cc(C)c1 ZINC000103918735 528065491 /nfs/dbraw/zinc/06/54/91/528065491.db2.gz BLHMQBYSIGENCT-PGMHBOJBSA-N -1 3 392.459 5.100 40 10 GKCBHM [O-]c1c([C@@H](Nc2cccnc2)c2ccc(C(F)(F)F)cc2)ccc2cccnc21 ZINC000001065026 570239825 /nfs/dbraw/zinc/23/98/25/570239825.db2.gz DENCCOZMOOLBIS-IBGZPJMESA-N -1 3 395.384 5.556 40 10 GKCBHM Cc1ccccc1[C@H](Nc1ccccn1)c1cc(Cl)c2cccnc2c1[O-] ZINC000008036177 570521421 /nfs/dbraw/zinc/52/14/21/570521421.db2.gz YVABSISGPJUKGO-FQEVSTJZSA-N -1 3 375.859 5.499 40 10 GKCBHM CC(C)CC(=O)N[C@H](c1ccc(C(C)C)cc1)c1c([O-])ccc2ccccc21 ZINC000004977226 570655911 /nfs/dbraw/zinc/65/59/11/570655911.db2.gz DNPTYYMKWYAMNE-RUZDIDTESA-N -1 3 375.512 5.921 40 10 GKCBHM [O-]c1c([C@H](Nc2nc3ccccc3s2)c2ccccc2)ccc2cccnc21 ZINC000013236195 570751696 /nfs/dbraw/zinc/75/16/96/570751696.db2.gz RVEAMUTXPUACCQ-HXUWFJFHSA-N -1 3 383.476 5.752 40 10 GKCBHM CC(=Nc1ccc(C)c(C)c1)c1c(=O)n(-c2ccc(F)cc2)[n-]c1-c1ccccc1 ZINC000017081691 570915940 /nfs/dbraw/zinc/91/59/40/570915940.db2.gz OLJWKSCIUHQFRL-NKFKGCMQSA-N -1 3 399.469 5.580 40 10 GKCBHM CC(=Nc1ccc(F)cc1)c1c(=O)n(-c2ccc(F)cc2)[n-]c1-c1ccccc1 ZINC000017079456 570918130 /nfs/dbraw/zinc/91/81/30/570918130.db2.gz VBYPQSGLQAZPOE-QNGOZBTKSA-N -1 3 389.405 5.102 40 10 GKCBHM CCOc1ccc(/C=C2\C=C(c3ccccc3)N(c3ccccc3[O-])C2=O)cc1 ZINC000408985394 528370928 /nfs/dbraw/zinc/37/09/28/528370928.db2.gz LTNUWEJBBSCUAU-CAPFRKAQSA-N -1 3 383.447 5.262 40 10 GKCBHM Cc1ccc(N[C@@H](c2ccccc2)c2cc(Cl)c3cccnc3c2[O-])nc1 ZINC000045944522 212118056 /nfs/dbraw/zinc/11/80/56/212118056.db2.gz ASXQXISXNJMZSA-FQEVSTJZSA-N -1 3 375.859 5.499 40 10 GKCBHM [O-]c1c([C@@H](Nc2cc(Cl)cc(Cl)c2)c2ccccc2)ccc2cccnc21 ZINC000054621517 212058629 /nfs/dbraw/zinc/05/86/29/212058629.db2.gz RJFMAMQNTPHWJE-FQEVSTJZSA-N -1 3 395.289 6.449 40 10 GKCBHM [O-]c1c([C@H](Nc2cc(Cl)cc(Cl)c2)c2ccccc2)ccc2cccnc21 ZINC000054621521 209114250 /nfs/dbraw/zinc/11/42/50/209114250.db2.gz RJFMAMQNTPHWJE-HXUWFJFHSA-N -1 3 395.289 6.449 40 10 GKCBHM CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(CC)cc1 ZINC000112123541 528065708 /nfs/dbraw/zinc/06/57/08/528065708.db2.gz KOPBPRLICGWWMG-QNGOZBTKSA-N -1 3 392.459 5.046 40 10 GKCBHM CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(CC)cc1 ZINC000103918827 528065847 /nfs/dbraw/zinc/06/58/47/528065847.db2.gz SOTHMIIATDGXNQ-JWGURIENSA-N -1 3 377.488 5.146 40 10 GKCBHM [O-]c1c([C@@H](Nc2ccccn2)c2ccccc2F)cc(Cl)c2cccnc12 ZINC000005065549 570428182 /nfs/dbraw/zinc/42/81/82/570428182.db2.gz CWNKFDCPRPBCRF-IBGZPJMESA-N -1 3 379.822 5.329 40 10 GKCBHM CCOC(=O)c1cccc(N[C@H](c2ccccc2)c2ccc3cccnc3c2[O-])c1 ZINC000027644723 570542650 /nfs/dbraw/zinc/54/26/50/570542650.db2.gz NJTIOYBMAQHOPM-JOCHJYFZSA-N -1 3 398.462 5.319 40 10 GKCBHM CCOC(=O)c1[n-]c2ccc(F)cc2c1/N=N/N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000002309949 570543238 /nfs/dbraw/zinc/54/32/38/570543238.db2.gz SOHRZVRLOILYOR-USPNBYTPSA-N -1 3 386.471 5.383 40 10 GKCBHM CC(C)CC(=O)N[C@@H](c1ccc(C(C)C)cc1)c1c([O-])ccc2ccccc21 ZINC000004977225 570656065 /nfs/dbraw/zinc/65/60/65/570656065.db2.gz DNPTYYMKWYAMNE-VWLOTQADSA-N -1 3 375.512 5.921 40 10 GKCBHM COc1ccc(C)cc1N[C@@H](c1ccccc1)c1ccc2ccc(C)nc2c1[O-] ZINC000054621608 570678026 /nfs/dbraw/zinc/67/80/26/570678026.db2.gz CULORMIVCSTWFO-QHCPKHFHSA-N -1 3 384.479 5.767 40 10 GKCBHM [O-]c1c([C@@H](Nc2cccc3ccccc32)c2ccccc2)ccc2cccnc21 ZINC000013283039 570752415 /nfs/dbraw/zinc/75/24/15/570752415.db2.gz YDLXQKOBCIJTTR-DEOSSOPVSA-N -1 3 376.459 6.295 40 10 GKCBHM CCc1ccccc1N=C(C)c1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1 ZINC000017077991 570917345 /nfs/dbraw/zinc/91/73/45/570917345.db2.gz CQMUVZZTKPNIBB-NKFKGCMQSA-N -1 3 381.479 5.386 40 10 GKCBHM CC(=Nc1ccc(C)cc1C)c1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1 ZINC000017077989 570917369 /nfs/dbraw/zinc/91/73/69/570917369.db2.gz UWPZCUYZMFAUAD-NMWGTECJSA-N -1 3 381.479 5.440 40 10 GKCBHM Cc1ccc(C2=C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)N2c2ccccc2[O-])cc1 ZINC000408786340 231114425 /nfs/dbraw/zinc/11/44/25/231114425.db2.gz HSMWSFVPPHXJOZ-XMHGGMMESA-N -1 3 398.418 5.080 40 10 GKCBHM CCOC(=O)c1ccccc1N[C@@H](c1ccccc1)c1ccc2cccnc2c1[O-] ZINC000001587770 209333877 /nfs/dbraw/zinc/33/38/77/209333877.db2.gz CFRIVAVQXGZCHZ-QFIPXVFZSA-N -1 3 398.462 5.319 40 10 GKCBHM [O-]c1c([C@H](Nc2cccc3cccnc32)c2ccccc2)ccc2cccnc21 ZINC000008617650 221047045 /nfs/dbraw/zinc/04/70/45/221047045.db2.gz RBSPENDGIMQZGB-JOCHJYFZSA-N -1 3 377.447 5.690 40 10 GKCBHM CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(Cl)cc1 ZINC000112121549 528064957 /nfs/dbraw/zinc/06/49/57/528064957.db2.gz HYXHBODRIPPVGO-ZHZULCJRSA-N -1 3 383.879 5.237 40 10 GKCBHM CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1cc(C)cc(C)c1 ZINC000103918721 528065160 /nfs/dbraw/zinc/06/51/60/528065160.db2.gz ZWMJRWZCEDNFCN-XLNRJJMWSA-N -1 3 377.488 5.201 40 10 GKCBHM CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccccc1CC ZINC000112119673 528065720 /nfs/dbraw/zinc/06/57/20/528065720.db2.gz GBCFANDSANKVSJ-JWGURIENSA-N -1 3 377.488 5.146 40 10 GKCBHM CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccccc1CC ZINC000112123455 528065741 /nfs/dbraw/zinc/06/57/41/528065741.db2.gz BLJRLDJSLUXRDS-QNGOZBTKSA-N -1 3 392.459 5.046 40 10 GKCBHM CC(=Nc1ccc(C)cc1C)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000017077031 570916489 /nfs/dbraw/zinc/91/64/89/570916489.db2.gz XNPZNKPFYRTQLJ-RGEXLXHISA-N -1 3 376.485 5.022 40 10 GKCBHM