smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc(Cl)cc1/C=N/C1CCCCC1 ZINC000000524622 183273519 /nfs/dbraw/zinc/27/35/19/183273519.db2.gz GJFRLXUGHWKJMG-OQLLNIDSSA-N -1 3 237.730 3.797 20 30 BHEDHM Cc1ccc(/C=C/C(=O)c2cccc([O-])c2)cc1 ZINC000008187160 178354207 /nfs/dbraw/zinc/35/42/07/178354207.db2.gz ONRHRWDCYQMYNG-MDZDMXLPSA-N -1 3 238.286 3.597 20 30 BHEDHM N#Cc1c(F)cccc1Sc1ccc([O-])cc1 ZINC000036427757 181077705 /nfs/dbraw/zinc/07/77/05/181077705.db2.gz OJBLNZBCOXXYBB-UHFFFAOYSA-N -1 3 245.278 3.554 20 30 BHEDHM Cc1ccc(/C=C\C(=O)c2cccc([O-])c2)cc1 ZINC000078701788 178357768 /nfs/dbraw/zinc/35/77/68/178357768.db2.gz ONRHRWDCYQMYNG-KTKRTIGZSA-N -1 3 238.286 3.597 20 30 BHEDHM C=CCCc1csc(-c2ccccc2[O-])n1 ZINC000090065574 384574546 /nfs/dbraw/zinc/57/45/46/384574546.db2.gz PYIZVTGUYLGVCK-UHFFFAOYSA-N -1 3 231.320 3.634 20 30 BHEDHM [O-]c1ccc(Cl)cc1/C=N\C1CCCCC1 ZINC000100236878 183273435 /nfs/dbraw/zinc/27/34/35/183273435.db2.gz GJFRLXUGHWKJMG-DHDCSXOGSA-N -1 3 237.730 3.797 20 30 BHEDHM C[C@H](/N=C\c1ccccc1[O-])c1ccccc1 ZINC000103010705 585050216 /nfs/dbraw/zinc/05/02/16/585050216.db2.gz KXFHUWSZKOXLFW-IEMQHYRPSA-N -1 3 225.291 3.572 20 30 BHEDHM C[C@@H](/N=C\c1ccccc1[O-])c1ccccc1 ZINC000103010709 585050322 /nfs/dbraw/zinc/05/03/22/585050322.db2.gz KXFHUWSZKOXLFW-COOUDCDJSA-N -1 3 225.291 3.572 20 30 BHEDHM CCCCCCCC(=O)Nc1ccc(C)cc1[O-] ZINC000103522269 585336813 /nfs/dbraw/zinc/33/68/13/585336813.db2.gz UOWVBZNRZIAPNN-UHFFFAOYSA-N -1 3 249.354 4.000 20 30 BHEDHM CCCCCCCC(=O)[N-]OCc1ccccc1 ZINC000106167435 350347027 /nfs/dbraw/zinc/34/70/27/350347027.db2.gz WRRGQOIIFBCTEX-UHFFFAOYSA-N -1 3 249.354 3.595 20 30 BHEDHM CCCCCCCOc1ccc2c([O-])coc2c1 ZINC000106781003 635347836 /nfs/dbraw/zinc/34/78/36/635347836.db2.gz GBMRVISVFXHWLG-UHFFFAOYSA-N -1 3 248.322 3.611 20 30 BHEDHM N#Cc1c(F)cccc1Sc1cccc([O-])c1 ZINC000130426556 181077730 /nfs/dbraw/zinc/07/77/30/181077730.db2.gz APUMFQRKRXZZDW-UHFFFAOYSA-N -1 3 245.278 3.554 20 30 BHEDHM CCCCCCCCC(=O)[N-]OC1CCCC1 ZINC000135355662 592009055 /nfs/dbraw/zinc/00/90/55/592009055.db2.gz YYWLHWCZZUSJOR-UHFFFAOYSA-N -1 3 241.375 3.727 20 30 BHEDHM Cc1cc(C(=O)/C=C/c2ccccc2)ccc1[O-] ZINC000196195748 643614235 /nfs/dbraw/zinc/61/42/35/643614235.db2.gz SHPMQNTYESNIQW-VQHVLOKHSA-N -1 3 238.286 3.597 20 30 BHEDHM Cc1cc(C(=O)/C=C\c2ccccc2)ccc1[O-] ZINC000205335656 585022207 /nfs/dbraw/zinc/02/22/07/585022207.db2.gz SHPMQNTYESNIQW-CLFYSBASSA-N -1 3 238.286 3.597 20 30 BHEDHM [O-]c1cccc(C=Nc2ccc(Cl)cc2)c1O ZINC000254396637 388736695 /nfs/dbraw/zinc/73/66/95/388736695.db2.gz YSKDSXHNNKVTGV-UHFFFAOYSA-N -1 3 247.681 3.502 20 30 BHEDHM C=C(C)C[C@H](C)c1nc(-c2ccc([O-])cc2)no1 ZINC000274317185 188091839 /nfs/dbraw/zinc/09/18/39/188091839.db2.gz HKOWVYLAZYIZQX-JTQLQIEISA-N -1 3 244.294 3.512 20 30 BHEDHM C=C(C)C[C@@H](C)c1nc(-c2ccc([O-])cc2)no1 ZINC000274317187 387472689 /nfs/dbraw/zinc/47/26/89/387472689.db2.gz HKOWVYLAZYIZQX-SNVBAGLBSA-N -1 3 244.294 3.512 20 30 BHEDHM CCCCCCCCCC(=O)[N-]OC(C)C ZINC000393328422 711157710 /nfs/dbraw/zinc/15/77/10/711157710.db2.gz OGNCNVIWECALJL-UHFFFAOYSA-N -1 3 229.364 3.583 20 30 BHEDHM C=CCCC(=O)Nc1ccc(C(C)(C)C)cc1[O-] ZINC000506209768 527077373 /nfs/dbraw/zinc/07/73/73/527077373.db2.gz SIOGOFTVKABZHU-UHFFFAOYSA-N -1 3 247.338 3.594 20 30 BHEDHM Cc1cc(C(=O)/C=C/c2ccsc2)ccc1[O-] ZINC000728230151 583852554 /nfs/dbraw/zinc/85/25/54/583852554.db2.gz ALXKFYLJNPBBPS-DUXPYHPUSA-N -1 3 244.315 3.658 20 30 BHEDHM Cc1cc(C(=O)/C=C\c2ccsc2)ccc1[O-] ZINC000728230155 583852722 /nfs/dbraw/zinc/85/27/22/583852722.db2.gz ALXKFYLJNPBBPS-RQOWECAXSA-N -1 3 244.315 3.658 20 30 BHEDHM C[C@@H]1CCC[C@H]1/N=C/c1cc(Cl)ccc1[O-] ZINC000729641814 584020336 /nfs/dbraw/zinc/02/03/36/584020336.db2.gz YORBJGLURBRFLW-FKTXRZKZSA-N -1 3 237.730 3.653 20 30 BHEDHM C[C@@H]1CCC[C@@H]1/N=C\c1cc(Cl)ccc1[O-] ZINC000729641815 584020366 /nfs/dbraw/zinc/02/03/66/584020366.db2.gz YORBJGLURBRFLW-GYWXPKIXSA-N -1 3 237.730 3.653 20 30 BHEDHM C[C@@H]1CCC[C@H]1/N=C\c1cc(Cl)ccc1[O-] ZINC000729641816 584020752 /nfs/dbraw/zinc/02/07/52/584020752.db2.gz YORBJGLURBRFLW-YWQYZOJLSA-N -1 3 237.730 3.653 20 30 BHEDHM C[C@@H]1CCC[C@@H]1/N=C/c1cc(Cl)ccc1[O-] ZINC000729641817 584020589 /nfs/dbraw/zinc/02/05/89/584020589.db2.gz YORBJGLURBRFLW-ZDIKFTBFSA-N -1 3 237.730 3.653 20 30 BHEDHM [O-]c1ccc2ccccc2c1/C=N\C1CCC1 ZINC000730464309 584911274 /nfs/dbraw/zinc/91/12/74/584911274.db2.gz NWJZWMFMIARLNQ-YBEGLDIGSA-N -1 3 225.291 3.517 20 30 BHEDHM [O-]c1ccccc1/C=N/C/C=C\c1ccccc1 ZINC000732925637 584941818 /nfs/dbraw/zinc/94/18/18/584941818.db2.gz BFWCMARFDAWICA-DMKHZNGKSA-N -1 3 237.302 3.525 20 30 BHEDHM [O-]c1ccccc1/C=N\C/C=C\c1ccccc1 ZINC000732925640 584941753 /nfs/dbraw/zinc/94/17/53/584941753.db2.gz BFWCMARFDAWICA-HEVASPCPSA-N -1 3 237.302 3.525 20 30 BHEDHM [O-]c1ccccc1/C=N\C/C=C/c1ccccc1 ZINC000732925641 584941841 /nfs/dbraw/zinc/94/18/41/584941841.db2.gz BFWCMARFDAWICA-IJAMHHMJSA-N -1 3 237.302 3.525 20 30 BHEDHM [O-]c1ccccc1/C=N/C/C=C/c1ccccc1 ZINC000732925642 584941744 /nfs/dbraw/zinc/94/17/44/584941744.db2.gz BFWCMARFDAWICA-VXFWDVHGSA-N -1 3 237.302 3.525 20 30 BHEDHM C[C@@H]1CC[C@H](/N=C/c2ccccc2[O-])[C@H](C)C1 ZINC000733080810 584942920 /nfs/dbraw/zinc/94/29/20/584942920.db2.gz BTYSRCATBVMWHQ-CUYRWBLWSA-N -1 3 231.339 3.636 20 30 BHEDHM C[C@@H]1CC[C@H](/N=C/c2ccccc2[O-])[C@@H](C)C1 ZINC000733080811 584943075 /nfs/dbraw/zinc/94/30/75/584943075.db2.gz BTYSRCATBVMWHQ-DTCIMYEYSA-N -1 3 231.339 3.636 20 30 BHEDHM C[C@@H]1CC[C@H](/N=C\c2ccccc2[O-])[C@H](C)C1 ZINC000733080812 584943008 /nfs/dbraw/zinc/94/30/08/584943008.db2.gz BTYSRCATBVMWHQ-OQIDHAMOSA-N -1 3 231.339 3.636 20 30 BHEDHM C[C@@H]1CC[C@H](/N=C\c2ccccc2[O-])[C@@H](C)C1 ZINC000733080813 584943016 /nfs/dbraw/zinc/94/30/16/584943016.db2.gz BTYSRCATBVMWHQ-QDUGVGQWSA-N -1 3 231.339 3.636 20 30 BHEDHM [O-]c1ccc(Cl)cc1/C=N\[C@@H]1CC=CCC1 ZINC000735978506 584985808 /nfs/dbraw/zinc/98/58/08/584985808.db2.gz GSCNQMPKSDTBTD-CDCQXCROSA-N -1 3 235.714 3.573 20 30 BHEDHM [O-]c1ccc(Cl)cc1/C=N/[C@H]1CC=CCC1 ZINC000735978507 584985953 /nfs/dbraw/zinc/98/59/53/584985953.db2.gz GSCNQMPKSDTBTD-DGGAMASNSA-N -1 3 235.714 3.573 20 30 BHEDHM [O-]c1ccc(Cl)cc1/C=N/[C@@H]1CC=CCC1 ZINC000735978508 584985853 /nfs/dbraw/zinc/98/58/53/584985853.db2.gz GSCNQMPKSDTBTD-KMHUVPDISA-N -1 3 235.714 3.573 20 30 BHEDHM [O-]c1ccc(Cl)cc1/C=N\[C@H]1CC=CCC1 ZINC000735978509 584985744 /nfs/dbraw/zinc/98/57/44/584985744.db2.gz GSCNQMPKSDTBTD-ZENNRRHLSA-N -1 3 235.714 3.573 20 30 BHEDHM C[C@H]1CC(/N=C/c2ccccc2[O-])C[C@H](C)C1 ZINC000739425060 585064739 /nfs/dbraw/zinc/06/47/39/585064739.db2.gz BHIHMZMBMFTSIY-DYBVGFEPSA-N -1 3 231.339 3.636 20 30 BHEDHM C[C@H]1CC(/N=C\c2ccccc2[O-])C[C@H](C)C1 ZINC000739425062 585064637 /nfs/dbraw/zinc/06/46/37/585064637.db2.gz BHIHMZMBMFTSIY-FAAFXDJTSA-N -1 3 231.339 3.636 20 30 BHEDHM C[C@H]1CC(/N=C/c2ccccc2[O-])C[C@@H](C)C1 ZINC000739425064 582857656 /nfs/dbraw/zinc/85/76/56/582857656.db2.gz BHIHMZMBMFTSIY-NVXOJVMTSA-N -1 3 231.339 3.636 20 30 BHEDHM C[C@H]1CC(/N=C\c2ccccc2[O-])C[C@@H](C)C1 ZINC000739425068 582857435 /nfs/dbraw/zinc/85/74/35/582857435.db2.gz BHIHMZMBMFTSIY-QZIYPOSJSA-N -1 3 231.339 3.636 20 30 BHEDHM CCOc1ccc(/C=N/C[C@@H](C)C(C)C)c([O-])c1 ZINC000739426232 585064746 /nfs/dbraw/zinc/06/47/46/585064746.db2.gz KLKWZIANBRHOJA-HMHNVIDESA-N -1 3 249.354 3.502 20 30 BHEDHM CCOc1ccc(/C=N\C[C@H](C)C(C)C)c([O-])c1 ZINC000739426233 585064812 /nfs/dbraw/zinc/06/48/12/585064812.db2.gz KLKWZIANBRHOJA-KPENOIPVSA-N -1 3 249.354 3.502 20 30 BHEDHM CCOc1ccc(/C=N/C[C@H](C)C(C)C)c([O-])c1 ZINC000739426234 585064660 /nfs/dbraw/zinc/06/46/60/585064660.db2.gz KLKWZIANBRHOJA-SEJMYLSOSA-N -1 3 249.354 3.502 20 30 BHEDHM CCc1ccccc1C/N=C/c1ccccc1[O-] ZINC000740616893 585104411 /nfs/dbraw/zinc/10/44/11/585104411.db2.gz WLZGBHSVALYBMY-SFQUDFHCSA-N -1 3 239.318 3.574 20 30 BHEDHM CC[C@@H]1CCC[C@H](/N=C/c2ccccc2[O-])C1 ZINC000740763210 585106546 /nfs/dbraw/zinc/10/65/46/585106546.db2.gz BZZHENPWYHIBOD-DMOJTXGPSA-N -1 3 231.339 3.780 20 30 BHEDHM CC[C@@H]1CCC[C@@H](/N=C\c2ccccc2[O-])C1 ZINC000740763211 585106494 /nfs/dbraw/zinc/10/64/94/585106494.db2.gz BZZHENPWYHIBOD-QVIPLJFQSA-N -1 3 231.339 3.780 20 30 BHEDHM CC[C@@H]1CCC[C@@H](/N=C/c2ccccc2[O-])C1 ZINC000740763212 585106522 /nfs/dbraw/zinc/10/65/22/585106522.db2.gz BZZHENPWYHIBOD-XWIFYCKRSA-N -1 3 231.339 3.780 20 30 BHEDHM CC[C@@H]1CCC[C@H](/N=C\c2ccccc2[O-])C1 ZINC000740763213 585106485 /nfs/dbraw/zinc/10/64/85/585106485.db2.gz BZZHENPWYHIBOD-ZRIJEWCQSA-N -1 3 231.339 3.780 20 30 BHEDHM CC1(C)CCC(/N=C/c2ccccc2[O-])CC1 ZINC000741466123 585114535 /nfs/dbraw/zinc/11/45/35/585114535.db2.gz FKNNAYQYXLILLK-LFIBNONCSA-N -1 3 231.339 3.780 20 30 BHEDHM CC1(C)CCC(/N=C\c2ccccc2[O-])CC1 ZINC000741466124 585114283 /nfs/dbraw/zinc/11/42/83/585114283.db2.gz FKNNAYQYXLILLK-WJDWOHSUSA-N -1 3 231.339 3.780 20 30 BHEDHM C[C@H](/N=C\c1ccccc1[O-])C1CCCCC1 ZINC000741466157 585114481 /nfs/dbraw/zinc/11/44/81/585114481.db2.gz GREZNKALTFQFLK-IEMQHYRPSA-N -1 3 231.339 3.780 20 30 BHEDHM C[C@H](/N=C/c1ccccc1[O-])C1CCCCC1 ZINC000741466158 585114414 /nfs/dbraw/zinc/11/44/14/585114414.db2.gz GREZNKALTFQFLK-JASJWYONSA-N -1 3 231.339 3.780 20 30 BHEDHM [O-]c1ccccc1/C=N\[C@@H]1CC[C@@H]2CCC[C@H]2C1 ZINC000741843779 585120089 /nfs/dbraw/zinc/12/00/89/585120089.db2.gz MBUPVDAKZHMGET-MRUUTFPISA-N -1 3 243.350 3.780 20 30 BHEDHM [O-]c1ccccc1/C=N/[C@@H]1CC[C@@H]2CCC[C@H]2C1 ZINC000741843781 585120094 /nfs/dbraw/zinc/12/00/94/585120094.db2.gz MBUPVDAKZHMGET-NGVGMPGJSA-N -1 3 243.350 3.780 20 30 BHEDHM CC[C@H](C)C[C@H](C)/N=C\c1ccccc1[O-] ZINC000743042448 585133596 /nfs/dbraw/zinc/13/35/96/585133596.db2.gz LEDUXAMJJBNYCC-FYNLYHTJSA-N -1 3 219.328 3.636 20 30 BHEDHM CC[C@H](C)C[C@@H](C)/N=C/c1ccccc1[O-] ZINC000743042451 585133640 /nfs/dbraw/zinc/13/36/40/585133640.db2.gz LEDUXAMJJBNYCC-XFEZRSPJSA-N -1 3 219.328 3.636 20 30 BHEDHM CC[C@H](C)C[C@@H](C)/N=C\c1ccccc1[O-] ZINC000743042455 585133628 /nfs/dbraw/zinc/13/36/28/585133628.db2.gz LEDUXAMJJBNYCC-ZHAXNECPSA-N -1 3 219.328 3.636 20 30 BHEDHM CC[C@H](C)C[C@H](C)/N=C/c1ccccc1[O-] ZINC000743042458 585133562 /nfs/dbraw/zinc/13/35/62/585133562.db2.gz LEDUXAMJJBNYCC-ZQVVPALOSA-N -1 3 219.328 3.636 20 30 BHEDHM CC[C@H](C)C[C@@H](C)/N=C\c1c([O-])cccc1OC ZINC000743042514 585133566 /nfs/dbraw/zinc/13/35/66/585133566.db2.gz LTFMVHZIMIPDBY-ADINIEGLSA-N -1 3 249.354 3.644 20 30 BHEDHM CC[C@H](C)C[C@H](C)/N=C/c1c([O-])cccc1OC ZINC000743042515 585133550 /nfs/dbraw/zinc/13/35/50/585133550.db2.gz LTFMVHZIMIPDBY-ATARQRRYSA-N -1 3 249.354 3.644 20 30 BHEDHM CC[C@H](C)C[C@@H](C)/N=C/c1c([O-])cccc1OC ZINC000743042516 585133531 /nfs/dbraw/zinc/13/35/31/585133531.db2.gz LTFMVHZIMIPDBY-AWOYWQDDSA-N -1 3 249.354 3.644 20 30 BHEDHM CC[C@H](C)C[C@H](C)/N=C\c1c([O-])cccc1OC ZINC000743042519 585133427 /nfs/dbraw/zinc/13/34/27/585133427.db2.gz LTFMVHZIMIPDBY-MJQZAILXSA-N -1 3 249.354 3.644 20 30 BHEDHM [O-]c1ccc2ccccc2c1/C=N\CCC1CC1 ZINC000743044437 585133483 /nfs/dbraw/zinc/13/34/83/585133483.db2.gz JGQTYZOGHLSQCW-BOPFTXTBSA-N -1 3 239.318 3.764 20 30 BHEDHM [O-]c1ccc2ccccc2c1/C=N/CCC1CC1 ZINC000743044438 585133570 /nfs/dbraw/zinc/13/35/70/585133570.db2.gz JGQTYZOGHLSQCW-GZTJUZNOSA-N -1 3 239.318 3.764 20 30 BHEDHM Cc1cscc1N=Cc1ccccc1[O-] ZINC000747690404 585182442 /nfs/dbraw/zinc/18/24/42/585182442.db2.gz JDVGAHUGMLMGFH-UHFFFAOYSA-N -1 3 217.293 3.513 20 30 BHEDHM COc1cccc([O-])c1C=Nc1cscc1C ZINC000747690896 585182368 /nfs/dbraw/zinc/18/23/68/585182368.db2.gz QPGGODQRQYFADD-UHFFFAOYSA-N -1 3 247.319 3.521 20 30 BHEDHM CC(C)CON=Cc1c([O-])ccc2ccccc21 ZINC000749636766 585204654 /nfs/dbraw/zinc/20/46/54/585204654.db2.gz QGZWSQVVLKYOIV-UHFFFAOYSA-N -1 3 243.306 3.552 20 30 BHEDHM CCc1ccc(N=Cc2ccccc2[O-])cc1F ZINC000751524614 585231572 /nfs/dbraw/zinc/23/15/72/585231572.db2.gz XDKZDTQPVGPDTI-UHFFFAOYSA-N -1 3 243.281 3.844 20 30 BHEDHM CC1CC(/N=C/c2c([O-])ccc3ccccc32)C1 ZINC000751889731 583938090 /nfs/dbraw/zinc/93/80/90/583938090.db2.gz CFVDEYUIFMQJSU-LICLKQGHSA-N -1 3 239.318 3.763 20 30 BHEDHM CC1CC(/N=C\c2c([O-])ccc3ccccc32)C1 ZINC000751889754 583938019 /nfs/dbraw/zinc/93/80/19/583938019.db2.gz CFVDEYUIFMQJSU-YVLHZVERSA-N -1 3 239.318 3.763 20 30 BHEDHM C#CC[C@@H](/N=C/c1ccccc1[O-])c1ccccc1 ZINC000756845075 585324462 /nfs/dbraw/zinc/32/44/62/585324462.db2.gz BGKBRLJCJHGRBQ-APVMCDBPSA-N -1 3 249.313 3.576 20 30 BHEDHM C#CC[C@H](/N=C\c1ccccc1[O-])c1ccccc1 ZINC000756845117 585324487 /nfs/dbraw/zinc/32/44/87/585324487.db2.gz BGKBRLJCJHGRBQ-CQUHBBLWSA-N -1 3 249.313 3.576 20 30 BHEDHM C#CC[C@H](/N=C/c1ccccc1[O-])c1ccccc1 ZINC000756845120 585324316 /nfs/dbraw/zinc/32/43/16/585324316.db2.gz BGKBRLJCJHGRBQ-HZGBGQKMSA-N -1 3 249.313 3.576 20 30 BHEDHM C#CC[C@@H](/N=C\c1ccccc1[O-])c1ccccc1 ZINC000756845123 585324281 /nfs/dbraw/zinc/32/42/81/585324281.db2.gz BGKBRLJCJHGRBQ-OKSBFYSISA-N -1 3 249.313 3.576 20 30 BHEDHM [O-]c1ccc2ccccc2c1/C=N\C1CC=CC1 ZINC000759643891 585377776 /nfs/dbraw/zinc/37/77/76/585377776.db2.gz PIJTWKHGUCUCHL-BOPFTXTBSA-N -1 3 237.302 3.683 20 30 BHEDHM [O-]c1ccc2ccccc2c1/C=N/C1CC=CC1 ZINC000759643933 585377670 /nfs/dbraw/zinc/37/76/70/585377670.db2.gz PIJTWKHGUCUCHL-GZTJUZNOSA-N -1 3 237.302 3.683 20 30 BHEDHM C[C@H](/N=C\c1cc(Cl)ccc1[O-])c1ccc[nH]1 ZINC000760229021 585386880 /nfs/dbraw/zinc/38/68/80/585386880.db2.gz MMQVRDCWHAOHES-HUUTXYLISA-N -1 3 248.713 3.554 20 30 BHEDHM C[C@@H](/N=C\c1cc(Cl)ccc1[O-])c1ccc[nH]1 ZINC000760229022 585386934 /nfs/dbraw/zinc/38/69/34/585386934.db2.gz MMQVRDCWHAOHES-KYZBGHIMSA-N -1 3 248.713 3.554 20 30 BHEDHM C[C@@H](/N=C/c1cc(Cl)ccc1[O-])c1ccc[nH]1 ZINC000760229023 585387046 /nfs/dbraw/zinc/38/70/46/585387046.db2.gz MMQVRDCWHAOHES-PTPOTIKZSA-N -1 3 248.713 3.554 20 30 BHEDHM C[C@H](/N=C/c1cc(Cl)ccc1[O-])c1ccc[nH]1 ZINC000760229024 585387004 /nfs/dbraw/zinc/38/70/04/585387004.db2.gz MMQVRDCWHAOHES-VKPPLCHCSA-N -1 3 248.713 3.554 20 30 BHEDHM [O-]c1ccccc1/C=N/C1CCC2(CC2)CC1 ZINC000765969722 585494910 /nfs/dbraw/zinc/49/49/10/585494910.db2.gz GJUDSANOQQCVFD-LFIBNONCSA-N -1 3 229.323 3.534 20 30 BHEDHM [O-]c1ccccc1/C=N\C1CCC2(CC2)CC1 ZINC000765969723 585494799 /nfs/dbraw/zinc/49/47/99/585494799.db2.gz GJUDSANOQQCVFD-WJDWOHSUSA-N -1 3 229.323 3.534 20 30 BHEDHM [O-]c1ccccc1/C=N\CCCc1cccs1 ZINC000769548122 585559341 /nfs/dbraw/zinc/55/93/41/585559341.db2.gz FHMWWDVGPAECJU-PTNGSMBKSA-N -1 3 245.347 3.505 20 30 BHEDHM [O-]c1ccccc1/C=N/CCCc1cccs1 ZINC000769548123 585559231 /nfs/dbraw/zinc/55/92/31/585559231.db2.gz FHMWWDVGPAECJU-RVDMUPIBSA-N -1 3 245.347 3.505 20 30 BHEDHM [O-]c1ccccc1/C=N/[C@@H]1CC12CCCCC2 ZINC000770567518 585576557 /nfs/dbraw/zinc/57/65/57/585576557.db2.gz DYQHUINTBGPCDW-DSQDWWTGSA-N -1 3 229.323 3.534 20 30 BHEDHM [O-]c1ccccc1/C=N\[C@H]1CC12CCCCC2 ZINC000770567519 585576585 /nfs/dbraw/zinc/57/65/85/585576585.db2.gz DYQHUINTBGPCDW-HNDQUVLASA-N -1 3 229.323 3.534 20 30 BHEDHM [O-]c1ccccc1/C=N/[C@H]1CC12CCCCC2 ZINC000770567520 585576666 /nfs/dbraw/zinc/57/66/66/585576666.db2.gz DYQHUINTBGPCDW-LUYJPIOASA-N -1 3 229.323 3.534 20 30 BHEDHM [O-]c1ccccc1/C=N\[C@@H]1CC12CCCCC2 ZINC000770567521 585576637 /nfs/dbraw/zinc/57/66/37/585576637.db2.gz DYQHUINTBGPCDW-VQCBNXJZSA-N -1 3 229.323 3.534 20 30 BHEDHM CCCCCCCC(=O)Nc1c(C)cccc1[O-] ZINC000771484927 585595371 /nfs/dbraw/zinc/59/53/71/585595371.db2.gz KXVUUBDPXVKAOC-UHFFFAOYSA-N -1 3 249.354 4.000 20 30 BHEDHM C=CCC[C@@H](C)OC(=O)c1cc2ccsc2[n-]1 ZINC000772778394 585623332 /nfs/dbraw/zinc/62/33/32/585623332.db2.gz QLBPLRUYEMJOBE-SECBINFHSA-N -1 3 249.335 3.741 20 30 BHEDHM C=CCC[C@H](C)OC(=O)c1cc2ccsc2[n-]1 ZINC000772778395 585623553 /nfs/dbraw/zinc/62/35/53/585623553.db2.gz QLBPLRUYEMJOBE-VIFPVBQESA-N -1 3 249.335 3.741 20 30 BHEDHM [O-]c1ccccc1C=Nc1cccc2cc[nH]c21 ZINC000773905386 585646149 /nfs/dbraw/zinc/64/61/49/585646149.db2.gz HQGGDJIXTSQZSY-UHFFFAOYSA-N -1 3 236.274 3.624 20 30 BHEDHM CC(=NOC1CCCCC1)c1ccc(C)cc1[O-] ZINC000777457102 585712802 /nfs/dbraw/zinc/71/28/02/585712802.db2.gz KVIXPKFXMIJILJ-UHFFFAOYSA-N -1 3 247.338 3.774 20 30 BHEDHM CC(=NOC1CCCCC1)c1sccc1[O-] ZINC000777457399 585712582 /nfs/dbraw/zinc/71/25/82/585712582.db2.gz SQKJODZHWPXSEI-UHFFFAOYSA-N -1 3 239.340 3.527 20 30 BHEDHM CC(=NOC1CCCCC1)c1cc(C)ccc1[O-] ZINC000777458974 585712899 /nfs/dbraw/zinc/71/28/99/585712899.db2.gz MSJBKGWQINGCMK-UHFFFAOYSA-N -1 3 247.338 3.774 20 30 BHEDHM CCCCCCCC(=O)[N-]OC1CCCCC1 ZINC000779322300 585751138 /nfs/dbraw/zinc/75/11/38/585751138.db2.gz SHHHGHSLYWZVNV-UHFFFAOYSA-N -1 3 241.375 3.727 20 30 BHEDHM CCCCCCCCC[C@@H](C)CC(=O)N[O-] ZINC000787866889 585917089 /nfs/dbraw/zinc/91/70/89/585917089.db2.gz GRRVSDQQALXOBG-GFCCVEGCSA-N -1 3 229.364 3.659 20 30 BHEDHM CCCCCCCCC[C@H](C)CC(=O)N[O-] ZINC000787866890 585917030 /nfs/dbraw/zinc/91/70/30/585917030.db2.gz GRRVSDQQALXOBG-LBPRGKRZSA-N -1 3 229.364 3.659 20 30 BHEDHM CC[C@H](C)CON=C(C)c1c(C)cc(C)cc1[O-] ZINC000793145149 586011423 /nfs/dbraw/zinc/01/14/23/586011423.db2.gz HSZKEVSSALHXSU-JTQLQIEISA-N -1 3 249.354 3.796 20 30 BHEDHM CC[C@@H](C)CON=C(C)c1c(C)cc(C)cc1[O-] ZINC000793145151 586011527 /nfs/dbraw/zinc/01/15/27/586011527.db2.gz HSZKEVSSALHXSU-SNVBAGLBSA-N -1 3 249.354 3.796 20 30 BHEDHM Cc1ccoc1C/N=C/c1cc(Cl)ccc1[O-] ZINC000793653141 586024625 /nfs/dbraw/zinc/02/46/25/586024625.db2.gz DLUFHETXYOZEHF-VIZOYTHASA-N -1 3 249.697 3.566 20 30 BHEDHM C[C@@H]1CC[C@@H]1/N=C/c1c([O-])ccc2ccccc21 ZINC000794676682 586046647 /nfs/dbraw/zinc/04/66/47/586046647.db2.gz PSLOPCRKABJDSX-AKHAYJQLSA-N -1 3 239.318 3.763 20 30 BHEDHM C[C@@H]1CC[C@H]1/N=C\c1c([O-])ccc2ccccc21 ZINC000794676683 586046793 /nfs/dbraw/zinc/04/67/93/586046793.db2.gz PSLOPCRKABJDSX-FAPNUCQMSA-N -1 3 239.318 3.763 20 30 BHEDHM C[C@@H]1CC[C@H]1/N=C/c1c([O-])ccc2ccccc21 ZINC000794676685 586046559 /nfs/dbraw/zinc/04/65/59/586046559.db2.gz PSLOPCRKABJDSX-XMCDAKMLSA-N -1 3 239.318 3.763 20 30 BHEDHM C[C@@H]1CC[C@@H]1/N=C\c1c([O-])ccc2ccccc21 ZINC000794676687 586046880 /nfs/dbraw/zinc/04/68/80/586046880.db2.gz PSLOPCRKABJDSX-YKDMHTANSA-N -1 3 239.318 3.763 20 30 BHEDHM CCc1cc(N=Cc2ccccc2[O-])ccc1F ZINC000794678432 586046741 /nfs/dbraw/zinc/04/67/41/586046741.db2.gz AZTFIYCFWXUMLB-UHFFFAOYSA-N -1 3 243.281 3.844 20 30 BHEDHM CCC(CC)NN=C(C)c1c(C)cc(C)cc1[O-] ZINC000799880711 586199526 /nfs/dbraw/zinc/19/95/26/586199526.db2.gz SIGARLRDLPLVHK-UHFFFAOYSA-N -1 3 248.370 3.511 20 30 BHEDHM CC(=NOC1CCCC1)c1c(C)cc(C)cc1[O-] ZINC000799883670 586200171 /nfs/dbraw/zinc/20/01/71/586200171.db2.gz LZARIGYUPRAIMK-UHFFFAOYSA-N -1 3 247.338 3.692 20 30 BHEDHM C[C@H](/N=C/c1ccccc1[O-])c1ccsc1 ZINC000800790783 586228750 /nfs/dbraw/zinc/22/87/50/586228750.db2.gz UTTYPUZNJUTJJN-CEITULEQSA-N -1 3 231.320 3.634 20 30 BHEDHM C[C@@H](/N=C\c1ccccc1[O-])c1ccsc1 ZINC000800790784 586228731 /nfs/dbraw/zinc/22/87/31/586228731.db2.gz UTTYPUZNJUTJJN-DOQDJBIESA-N -1 3 231.320 3.634 20 30 BHEDHM C[C@H](/N=C\c1ccccc1[O-])c1ccsc1 ZINC000800790785 586228815 /nfs/dbraw/zinc/22/88/15/586228815.db2.gz UTTYPUZNJUTJJN-WULZRQGASA-N -1 3 231.320 3.634 20 30 BHEDHM C[C@@H](/N=C/c1ccccc1[O-])c1ccsc1 ZINC000800790786 586228189 /nfs/dbraw/zinc/22/81/89/586228189.db2.gz UTTYPUZNJUTJJN-WWNSAXIVSA-N -1 3 231.320 3.634 20 30 BHEDHM [O-]c1ccccc1C=Nc1cccc(F)c1Cl ZINC000804599203 586402236 /nfs/dbraw/zinc/40/22/36/586402236.db2.gz WFYVRNOCLYHXHA-UHFFFAOYSA-N -1 3 249.672 3.935 20 30 BHEDHM C#C[C@@H](/N=C/c1cc(Cl)ccc1[O-])C(C)(C)C ZINC000806551161 586413840 /nfs/dbraw/zinc/41/38/40/586413840.db2.gz JRKYDDRJSWFHDQ-BPKVKKHESA-N -1 3 249.741 3.512 20 30 BHEDHM C#C[C@H](/N=C\c1cc(Cl)ccc1[O-])C(C)(C)C ZINC000806551162 586414173 /nfs/dbraw/zinc/41/41/73/586414173.db2.gz JRKYDDRJSWFHDQ-LWLPBDFMSA-N -1 3 249.741 3.512 20 30 BHEDHM C#C[C@H](/N=C/c1cc(Cl)ccc1[O-])C(C)(C)C ZINC000806551215 586413992 /nfs/dbraw/zinc/41/39/92/586413992.db2.gz JRKYDDRJSWFHDQ-WFSQQTBHSA-N -1 3 249.741 3.512 20 30 BHEDHM C#C[C@@H](/N=C\c1cc(Cl)ccc1[O-])C(C)(C)C ZINC000806551216 586413969 /nfs/dbraw/zinc/41/39/69/586413969.db2.gz JRKYDDRJSWFHDQ-WPBJZHHJSA-N -1 3 249.741 3.512 20 30 BHEDHM C=C(C/N=C/c1ccccc1[O-])c1ccccc1 ZINC000806551284 582480920 /nfs/dbraw/zinc/48/09/20/582480920.db2.gz SBAZEPGTNMCKEK-SFQUDFHCSA-N -1 3 237.302 3.525 20 30 BHEDHM C=CCCCCOC(=O)c1cc2ccsc2[n-]1 ZINC000811009420 586552544 /nfs/dbraw/zinc/55/25/44/586552544.db2.gz WHYQLWNHZVJWID-UHFFFAOYSA-N -1 3 249.335 3.743 20 30 BHEDHM COc1cccc([O-])c1/C=N/C1CCCCCC1 ZINC000812390398 586575250 /nfs/dbraw/zinc/57/52/50/586575250.db2.gz FHRMTUYFPRHVIR-LFIBNONCSA-N -1 3 247.338 3.543 20 30 BHEDHM COc1cccc([O-])c1/C=N\C1CCCCCC1 ZINC000812390399 586575308 /nfs/dbraw/zinc/57/53/08/586575308.db2.gz FHRMTUYFPRHVIR-WJDWOHSUSA-N -1 3 247.338 3.543 20 30 BHEDHM CCCCCCCCC(=O)[N-]OC/C=C/Cl ZINC000812398969 586575509 /nfs/dbraw/zinc/57/55/09/586575509.db2.gz DJSYBAFNDLHPAQ-CSKARUKUSA-N -1 3 247.766 3.537 20 30 BHEDHM CCCCCCCCC(=O)[N-]OC/C=C\Cl ZINC000812398970 586575772 /nfs/dbraw/zinc/57/57/72/586575772.db2.gz DJSYBAFNDLHPAQ-NTMALXAHSA-N -1 3 247.766 3.537 20 30 BHEDHM [O-]c1ccc2ccccc2c1/C=N\CCCCF ZINC000812444384 586577316 /nfs/dbraw/zinc/57/73/16/586577316.db2.gz FQZRHDYEHISTFI-BOPFTXTBSA-N -1 3 245.297 3.714 20 30 BHEDHM [O-]c1ccc2ccccc2c1/C=N/CCCCF ZINC000812444385 586577328 /nfs/dbraw/zinc/57/73/28/586577328.db2.gz FQZRHDYEHISTFI-GZTJUZNOSA-N -1 3 245.297 3.714 20 30 BHEDHM CCCCCCCCCC(=O)[N-]OC1CCC1 ZINC000812796072 586586139 /nfs/dbraw/zinc/58/61/39/586586139.db2.gz QGKBZFSWCWEPBH-UHFFFAOYSA-N -1 3 241.375 3.727 20 30 BHEDHM CC(=NOCCC1CC1)c1c(C)cc(C)cc1[O-] ZINC000814244723 583351075 /nfs/dbraw/zinc/35/10/75/583351075.db2.gz BHNJPJOIFHVHJJ-UHFFFAOYSA-N -1 3 247.338 3.550 20 30 BHEDHM CC(C)CON=Cc1ccc2ccccc2c1[O-] ZINC000814883990 586642663 /nfs/dbraw/zinc/64/26/63/586642663.db2.gz LBWALFPWGBQONV-UHFFFAOYSA-N -1 3 243.306 3.552 20 30 BHEDHM [O-]c1ccc2ccccc2c1/C=N/[C@H]1CC12CC2 ZINC000818993040 586920746 /nfs/dbraw/zinc/92/07/46/586920746.db2.gz WUVCDPPQGQQIQE-ADFUCPMPSA-N -1 3 237.302 3.517 20 30 BHEDHM [O-]c1ccc2ccccc2c1/C=N\[C@@H]1CC12CC2 ZINC000818993049 586920895 /nfs/dbraw/zinc/92/08/95/586920895.db2.gz WUVCDPPQGQQIQE-DISPHTKASA-N -1 3 237.302 3.517 20 30 BHEDHM [O-]c1ccc2ccccc2c1/C=N\[C@H]1CC12CC2 ZINC000818993052 586920511 /nfs/dbraw/zinc/92/05/11/586920511.db2.gz WUVCDPPQGQQIQE-HAKPAVFJSA-N -1 3 237.302 3.517 20 30 BHEDHM [O-]c1ccc2ccccc2c1/C=N/[C@@H]1CC12CC2 ZINC000818993054 586920699 /nfs/dbraw/zinc/92/06/99/586920699.db2.gz WUVCDPPQGQQIQE-ZXMBATIKSA-N -1 3 237.302 3.517 20 30 BHEDHM CC(=NOC(C)C)c1cc(Cl)cc(C)c1[O-] ZINC000835002471 645157098 /nfs/dbraw/zinc/15/70/98/645157098.db2.gz OLANZYLFZFWAEK-UHFFFAOYSA-N -1 3 241.718 3.503 20 30 BHEDHM CC(=NOC(C)C)c1ccc2ccccc2c1[O-] ZINC000835003883 645158870 /nfs/dbraw/zinc/15/88/70/645158870.db2.gz GEEQDPKRFUWSSW-UHFFFAOYSA-N -1 3 243.306 3.694 20 30 BHEDHM CC(F)(F)CC/N=C/c1cc(Cl)ccc1[O-] ZINC000840705842 583839406 /nfs/dbraw/zinc/83/94/06/583839406.db2.gz FWFGUECCLKPAEF-VIZOYTHASA-N -1 3 247.672 3.510 20 30 BHEDHM C[C@@H](F)CC/N=C/c1c([O-])ccc2ccccc21 ZINC000840706727 583846976 /nfs/dbraw/zinc/84/69/76/583846976.db2.gz OIFWXAQFGFEAJO-JDAJCMJVSA-N -1 3 245.297 3.712 20 30 BHEDHM C[C@H](F)CC/N=C\c1c([O-])ccc2ccccc21 ZINC000840706728 583846915 /nfs/dbraw/zinc/84/69/15/583846915.db2.gz OIFWXAQFGFEAJO-MTUBTWAWSA-N -1 3 245.297 3.712 20 30 BHEDHM C[C@H](F)CC/N=C/c1c([O-])ccc2ccccc21 ZINC000840706729 583846924 /nfs/dbraw/zinc/84/69/24/583846924.db2.gz OIFWXAQFGFEAJO-MUOOZZNISA-N -1 3 245.297 3.712 20 30 BHEDHM C[C@@H](F)CC/N=C\c1c([O-])ccc2ccccc21 ZINC000840706730 583846963 /nfs/dbraw/zinc/84/69/63/583846963.db2.gz OIFWXAQFGFEAJO-VBYYMIJXSA-N -1 3 245.297 3.712 20 30 BHEDHM CCCON=C(C)c1ccc2ccccc2c1[O-] ZINC000842565102 644884479 /nfs/dbraw/zinc/88/44/79/644884479.db2.gz CCEKBSNKXNNBCD-UHFFFAOYSA-N -1 3 243.306 3.696 20 30 BHEDHM CC(C)(F)CC/N=C/c1cc(Cl)ccc1[O-] ZINC000849171991 588459889 /nfs/dbraw/zinc/45/98/89/588459889.db2.gz JYFRULGJLYEUNA-OVCLIPMQSA-N -1 3 243.709 3.603 20 30 BHEDHM CC(=NOCC1CCC1)c1c(C)cc(C)cc1[O-] ZINC000853440843 588743253 /nfs/dbraw/zinc/74/32/53/588743253.db2.gz KCNWPSHSXXSTEJ-UHFFFAOYSA-N -1 3 247.338 3.550 20 30 BHEDHM CCC(F)(F)C/N=C/c1cc(Cl)ccc1[O-] ZINC000864346264 589354424 /nfs/dbraw/zinc/35/44/24/589354424.db2.gz RNZVZAJDMVPUHW-GIDUJCDVSA-N -1 3 247.672 3.510 20 30 BHEDHM [O-]c1ccc(Cl)cc1/C=N\CC1CCCC1 ZINC000914701768 641754054 /nfs/dbraw/zinc/75/40/54/641754054.db2.gz OZIZKPOVAYSWAW-DHDCSXOGSA-N -1 3 237.730 3.655 20 30 BHEDHM [O-]c1ccc(Cl)cc1/C=N/CC1CCCC1 ZINC000914701769 641754622 /nfs/dbraw/zinc/75/46/22/641754622.db2.gz OZIZKPOVAYSWAW-OQLLNIDSSA-N -1 3 237.730 3.655 20 30 BHEDHM CC(C)(C)C/N=C\c1cc(Cl)ccc1[O-] ZINC000920175007 642446659 /nfs/dbraw/zinc/44/66/59/642446659.db2.gz SKQWQUGXFFEASQ-AUWJEWJLSA-N -1 3 225.719 3.511 20 30 BHEDHM CC(C)(C)C/N=C/c1cc(Cl)ccc1[O-] ZINC000920175021 642446967 /nfs/dbraw/zinc/44/69/67/642446967.db2.gz SKQWQUGXFFEASQ-VGOFMYFVSA-N -1 3 225.719 3.511 20 30 BHEDHM C[C@@H](C/N=C/c1cc(Cl)ccc1[O-])C1CC1 ZINC000920177287 642448997 /nfs/dbraw/zinc/44/89/97/642448997.db2.gz FOKSQXBJCKYWIA-HVIDBACLSA-N -1 3 237.730 3.511 20 30 BHEDHM C[C@H](C/N=C/c1cc(Cl)ccc1[O-])C1CC1 ZINC000920177290 642448745 /nfs/dbraw/zinc/44/87/45/642448745.db2.gz FOKSQXBJCKYWIA-KOLYXTFFSA-N -1 3 237.730 3.511 20 30 BHEDHM [O-]c1ccc(Cl)cc1C=Nc1ccc(O)cc1 ZINC000920944347 642565615 /nfs/dbraw/zinc/56/56/15/642565615.db2.gz BRXKWQZVKWNIBU-UHFFFAOYSA-N -1 3 247.681 3.502 20 30 BHEDHM [O-]c1ccc(Cl)cc1/C=N\C[C@@H]1CC=CCC1 ZINC000920991538 642567307 /nfs/dbraw/zinc/56/73/07/642567307.db2.gz UTDTWUDUILOTAE-FFCYNSPCSA-N -1 3 249.741 3.821 20 30 BHEDHM [O-]c1ccc(Cl)cc1/C=N/C[C@@H]1CC=CCC1 ZINC000920991541 642566397 /nfs/dbraw/zinc/56/63/97/642566397.db2.gz UTDTWUDUILOTAE-HPUUJOOBSA-N -1 3 249.741 3.821 20 30 BHEDHM [O-]c1ccc(Cl)cc1/C=N\C[C@H]1CC=CCC1 ZINC000920991543 642568173 /nfs/dbraw/zinc/56/81/73/642568173.db2.gz UTDTWUDUILOTAE-OKHBPPCESA-N -1 3 249.741 3.821 20 30 BHEDHM