smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc([C@H](Nc2cccnc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000001066512 557166614 /nfs/dbraw/zinc/16/66/14/557166614.db2.gz RDJCCPWITAIICC-NRFANRHFSA-N -1 3 405.885 5.589 40 10 HKCBHM CCOc1ccc([C@@H](Nc2cccnc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000001066515 557166654 /nfs/dbraw/zinc/16/66/54/557166654.db2.gz RDJCCPWITAIICC-OAQYLSRUSA-N -1 3 405.885 5.589 40 10 HKCBHM Cc1cc(N[C@@H](c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2[O-])no1 ZINC000001098205 557178477 /nfs/dbraw/zinc/17/84/77/557178477.db2.gz QDXYZNJWYYPKMK-SFHVURJKSA-N -1 3 400.265 5.745 40 10 HKCBHM Cc1cc(N[C@H](c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2[O-])no1 ZINC000001098206 557178438 /nfs/dbraw/zinc/17/84/38/557178438.db2.gz QDXYZNJWYYPKMK-GOSISDBHSA-N -1 3 400.265 5.745 40 10 HKCBHM CC(C)=CCc1c([O-])c2c(=O)c(-c3ccc(O)c(O)c3)coc2c2c1OC(C)(C)CC2 ZINC000001583706 569074148 /nfs/dbraw/zinc/07/41/48/569074148.db2.gz AFXRALVWINXBHQ-UHFFFAOYSA-N -1 3 422.477 5.189 40 10 HKCBHM [O-]c1ccc2ccccc2c1C[NH+](Cc1c([O-])ccc2ccccc21)C1CCCCC1 ZINC000001679504 557280200 /nfs/dbraw/zinc/28/02/00/557280200.db2.gz WEUJGAHGBPEZIT-UHFFFAOYSA-N -1 3 411.545 6.739 40 10 in-vitro HKCBHM CC(C)(C)c1ccc([O-])c(C[N@H+](Cc2c([O-])ccc3ccccc32)C2CCCCC2)c1 ZINC000001681078 557280442 /nfs/dbraw/zinc/28/04/42/557280442.db2.gz DCXFQOGCYSVVMB-UHFFFAOYSA-N -1 3 417.593 6.883 40 10 in-vitro HKCBHM CC(C)(C)c1ccc([O-])c(C[N@@H+](Cc2c([O-])ccc3ccccc32)C2CCCCC2)c1 ZINC000001681078 557280444 /nfs/dbraw/zinc/28/04/44/557280444.db2.gz DCXFQOGCYSVVMB-UHFFFAOYSA-N -1 3 417.593 6.883 40 10 in-vitro HKCBHM O=[N+]([O-])c1ccc([O-])c(C[N@H+](Cc2ccccc2)Cc2c([O-])ccc3ccccc32)c1 ZINC000001686485 557280840 /nfs/dbraw/zinc/28/08/40/557280840.db2.gz QWDBURTULXBASO-UHFFFAOYSA-N -1 3 414.461 5.362 40 10 HKCBHM O=[N+]([O-])c1ccc([O-])c(C[N@@H+](Cc2ccccc2)Cc2c([O-])ccc3ccccc32)c1 ZINC000001686485 557280842 /nfs/dbraw/zinc/28/08/42/557280842.db2.gz QWDBURTULXBASO-UHFFFAOYSA-N -1 3 414.461 5.362 40 10 HKCBHM COc1ccc([C@H](Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2[O-])cc1OC ZINC000002470488 568773615 /nfs/dbraw/zinc/77/36/15/568773615.db2.gz UBRHAQAZBZGGSP-QHCPKHFHSA-N -1 3 415.493 5.171 40 10 HKCBHM COc1ccc([C@@H](Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2[O-])cc1OC ZINC000002470492 568773565 /nfs/dbraw/zinc/77/35/65/568773565.db2.gz UBRHAQAZBZGGSP-HSZRJFAPSA-N -1 3 415.493 5.171 40 10 HKCBHM CC(C)c1cc([N-]S(=O)(=O)c2ccc(Br)cc2)cc(C(C)C)c1O ZINC000003075837 557445068 /nfs/dbraw/zinc/44/50/68/557445068.db2.gz LGCCTGSVGMMREZ-UHFFFAOYSA-N -1 3 412.349 5.202 40 10 HKCBHM CCCCC(=O)N[C@@H](c1ccc(Cl)cc1Cl)c1c([O-])ccc2ccccc21 ZINC000004957196 560617421 /nfs/dbraw/zinc/61/74/21/560617421.db2.gz FEVZWMYOBYGFSJ-QFIPXVFZSA-N -1 3 402.321 6.248 40 10 HKCBHM CCCCC(=O)N[C@H](c1ccc(Cl)cc1Cl)c1c([O-])ccc2ccccc21 ZINC000004957197 560617456 /nfs/dbraw/zinc/61/74/56/560617456.db2.gz FEVZWMYOBYGFSJ-JOCHJYFZSA-N -1 3 402.321 6.248 40 10 HKCBHM CC(C)c1ccc([C@H](NC(=O)CCc2ccccc2)c2ccc3cccnc3c2[O-])cc1 ZINC000004959830 560620937 /nfs/dbraw/zinc/62/09/37/560620937.db2.gz DCPIBHNVFMFQIT-SANMLTNESA-N -1 3 424.544 5.902 40 10 HKCBHM CC(C)c1ccc([C@@H](NC(=O)CCc2ccccc2)c2ccc3cccnc3c2[O-])cc1 ZINC000004959831 560620900 /nfs/dbraw/zinc/62/09/00/560620900.db2.gz DCPIBHNVFMFQIT-AREMUKBSSA-N -1 3 424.544 5.902 40 10 HKCBHM CCCCC(=O)N[C@@H](c1ccc(C(C)C)cc1)c1cc(Cl)c2cccnc2c1[O-] ZINC000004959843 560620872 /nfs/dbraw/zinc/62/08/72/560620872.db2.gz XJSFZNOPOYMXLH-QFIPXVFZSA-N -1 3 410.945 6.113 40 10 HKCBHM CCCCC(=O)N[C@H](c1ccc(C(C)C)cc1)c1cc(Cl)c2cccnc2c1[O-] ZINC000004959844 560620910 /nfs/dbraw/zinc/62/09/10/560620910.db2.gz XJSFZNOPOYMXLH-JOCHJYFZSA-N -1 3 410.945 6.113 40 10 HKCBHM CC(C)c1ccc([C@H](NC(=O)CCc2ccccc2)c2c([O-])ccc3ccccc32)cc1 ZINC000004977228 560622805 /nfs/dbraw/zinc/62/28/05/560622805.db2.gz FJWJYLJUSISHOQ-LJAQVGFWSA-N -1 3 423.556 6.507 40 10 HKCBHM CC(C)c1ccc([C@@H](NC(=O)CCc2ccccc2)c2c([O-])ccc3ccccc32)cc1 ZINC000004977229 560622835 /nfs/dbraw/zinc/62/28/35/560622835.db2.gz FJWJYLJUSISHOQ-GDLZYMKVSA-N -1 3 423.556 6.507 40 10 HKCBHM CC(C)=CCc1c2c(c([O-])c3c(=O)c(-c4ccc(O)c(O)c4)coc13)C=CC(C)(C)O2 ZINC000005601526 291286351 /nfs/dbraw/zinc/28/63/51/291286351.db2.gz PSEBCAMYGWGJMH-UHFFFAOYSA-N -1 3 420.461 5.270 40 10 biogenic,in-vitro HKCBHM CCCCCCOc1c(Cl)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1Cl ZINC000006635168 569360026 /nfs/dbraw/zinc/36/00/26/569360026.db2.gz PZHIZPXMMMDHSZ-XNTDXEJSSA-N -1 3 415.342 5.059 40 10 HKCBHM [O-]c1c([C@H](Nc2ccccc2Br)c2ccccc2)ccc2cccnc21 ZINC000008617643 557797187 /nfs/dbraw/zinc/79/71/87/557797187.db2.gz ZTTCRWKPIONBEL-HXUWFJFHSA-N -1 3 405.295 5.904 40 10 HKCBHM [O-]c1c([C@@H](Nc2ccccc2Br)c2ccccc2)ccc2cccnc21 ZINC000013207208 558525446 /nfs/dbraw/zinc/52/54/46/558525446.db2.gz ZTTCRWKPIONBEL-FQEVSTJZSA-N -1 3 405.295 5.904 40 10 HKCBHM Cc1ccc([C@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000014458250 560846506 /nfs/dbraw/zinc/84/65/06/560846506.db2.gz IXBLDLZFOBVUGO-SGIRGMQISA-N -1 3 416.546 5.622 40 10 HKCBHM O=S(=O)([N-]c1ccccc1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2 ZINC000014551171 560846280 /nfs/dbraw/zinc/84/62/80/560846280.db2.gz CIBZGPSMXNRKIV-YZUZCNPQSA-N -1 3 402.519 5.314 40 10 HKCBHM CCOc1cc(/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)cc(Cl)c1[O-] ZINC000015930218 558992849 /nfs/dbraw/zinc/99/28/49/558992849.db2.gz MKXUBQJWZFRVPX-VIZOYTHASA-N -1 3 424.806 5.269 40 10 HKCBHM CCN(CC)c1ccc(-c2nc3cc([N-]C(=O)c4ccc([N+](=O)[O-])o4)ccc3o2)cc1 ZINC000016678603 558799205 /nfs/dbraw/zinc/79/92/05/558799205.db2.gz SYNWOZXBRRRMHU-UHFFFAOYSA-N -1 3 420.425 5.095 40 10 HKCBHM Cc1c(C)n(-c2cc([N-]S(=O)(=O)c3ccccc3)c(C)c(C)c2O)c2ccccc12 ZINC000016779650 558806684 /nfs/dbraw/zinc/80/66/84/558806684.db2.gz BIARYEXHXPRHEE-UHFFFAOYSA-N -1 3 420.534 5.371 40 10 HKCBHM Cc1c(C)n(-c2cc([N-]S(=O)(=O)c3ccc(F)cc3)c(C)cc2O)c2ccccc12 ZINC000016779653 558806610 /nfs/dbraw/zinc/80/66/10/558806610.db2.gz GDQWRZBMSVVXHA-UHFFFAOYSA-N -1 3 424.497 5.201 40 10 HKCBHM Cc1c(C)n(-c2cc([N-]S(=O)(=O)c3ccc(C)cc3)cc(C)c2O)c2ccccc12 ZINC000016779658 558806826 /nfs/dbraw/zinc/80/68/26/558806826.db2.gz VSZOHEWUYFUOCD-UHFFFAOYSA-N -1 3 420.534 5.371 40 10 HKCBHM Cc1c(C)n(-c2cc([N-]S(=O)(=O)c3ccccc3)cc(C)c2O)c2ccccc12 ZINC000016779660 558806750 /nfs/dbraw/zinc/80/67/50/558806750.db2.gz IYVICFDEYUYBSV-UHFFFAOYSA-N -1 3 406.507 5.062 40 10 HKCBHM Cc1c(C)n(-c2cc([N-]S(=O)(=O)c3ccc(F)cc3)cc(C)c2O)c2ccccc12 ZINC000016779666 558806799 /nfs/dbraw/zinc/80/67/99/558806799.db2.gz RGAZSQAONFLJGV-UHFFFAOYSA-N -1 3 424.497 5.201 40 10 HKCBHM Cc1c(C)n(-c2cc([N-]S(=O)(=O)c3ccc(C)cc3)ccc2O)c2ccccc12 ZINC000016779672 558806829 /nfs/dbraw/zinc/80/68/29/558806829.db2.gz CXMMEULBGGCWIM-UHFFFAOYSA-N -1 3 406.507 5.062 40 10 HKCBHM Cc1c(C)n(-c2cc([N-]S(=O)(=O)c3ccc(C)cc3)c(C)cc2O)c2ccccc12 ZINC000016807685 558807814 /nfs/dbraw/zinc/80/78/14/558807814.db2.gz NRBQNEYWEOXWFV-UHFFFAOYSA-N -1 3 420.534 5.371 40 10 HKCBHM CC(=Nc1ccc(Cl)cc1C)c1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1 ZINC000017082301 560862079 /nfs/dbraw/zinc/86/20/79/560862079.db2.gz QWPLNKGFTCXWFD-XLNRJJMWSA-N -1 3 401.897 5.785 40 10 HKCBHM CCc1ccc(N=C(C)c2c(=O)n(-c3ccccc3)[n-]c2-c2ccc(OC)cc2)cc1 ZINC000017088918 560863833 /nfs/dbraw/zinc/86/38/33/560863833.db2.gz IRSLFLUZHLWWQR-MOHJPFBDSA-N -1 3 411.505 5.395 40 10 HKCBHM COc1ccc(-c2[n-]n(-c3ccccc3)c(=O)c2C(C)=Nc2ccc(C)cc2C)cc1 ZINC000017088923 560863912 /nfs/dbraw/zinc/86/39/12/560863912.db2.gz RIBQJUFDIXNQSJ-CLCOLTQESA-N -1 3 411.505 5.449 40 10 HKCBHM COc1ccc(-n2[n-]c(-c3ccccc3)c(C(C)=Nc3ccc(C)cc3C)c2=O)cc1 ZINC000017088924 560863931 /nfs/dbraw/zinc/86/39/31/560863931.db2.gz ZEPLAYJYZYYYNP-CLCOLTQESA-N -1 3 411.505 5.449 40 10 HKCBHM CCc1ccccc1N=C(C)c1c(=O)n(-c2ccc(OC)cc2)[n-]c1-c1ccccc1 ZINC000017088926 560863881 /nfs/dbraw/zinc/86/38/81/560863881.db2.gz WPBWGXAJBQBERK-MOHJPFBDSA-N -1 3 411.505 5.395 40 10 HKCBHM CCc1ccccc1N=C(C)c1c(=O)n(-c2ccccc2)[n-]c1-c1ccc(OC)cc1 ZINC000017088927 560863935 /nfs/dbraw/zinc/86/39/35/560863935.db2.gz AKQGNJKPZRIDFD-MOHJPFBDSA-N -1 3 411.505 5.395 40 10 HKCBHM CCc1ccc(N=C(C)c2c(=O)n(-c3ccc(OC)cc3)[n-]c2-c2ccccc2)cc1 ZINC000017088933 560863869 /nfs/dbraw/zinc/86/38/69/560863869.db2.gz MMUXHCUQOYTMPL-MOHJPFBDSA-N -1 3 411.505 5.395 40 10 HKCBHM CCOc1ccc(N=C(C)c2c(=O)n(-c3ccc(F)cc3)[n-]c2-c2ccccc2)cc1 ZINC000017090281 560865038 /nfs/dbraw/zinc/86/50/38/560865038.db2.gz HNNMDYVPQQDOIE-QJOMJCCJSA-N -1 3 415.468 5.361 40 10 HKCBHM CC(=Nc1ccc(Cl)cc1C)c1c(=O)n(-c2ccc(F)cc2)[n-]c1-c1ccccc1 ZINC000017092021 560866715 /nfs/dbraw/zinc/86/67/15/560866715.db2.gz MRIJPWOWNYPDOT-JWGURIENSA-N -1 3 419.887 5.925 40 10 HKCBHM Cc1ccc(C(=O)NC(=S)[N-]c2ccc(Cl)cc2C(=O)c2ccccc2)c(C)c1 ZINC000017093389 558821798 /nfs/dbraw/zinc/82/17/98/558821798.db2.gz ALDMHBQACUPAQZ-UHFFFAOYSA-N -1 3 422.937 5.315 40 10 HKCBHM Cc1cc(C)cc(C(=O)NC(=S)[N-]c2ccc(Cl)cc2C(=O)c2ccccc2)c1 ZINC000017093391 560867931 /nfs/dbraw/zinc/86/79/31/560867931.db2.gz SGBUEPAXQBTPGK-UHFFFAOYSA-N -1 3 422.937 5.315 40 10 HKCBHM CCc1ccc(C(=O)NC(=S)[N-]c2ccc(Cl)cc2C(=O)c2ccccc2)cc1 ZINC000017093403 560868083 /nfs/dbraw/zinc/86/80/83/560868083.db2.gz GZPLIYRBHOVIDW-UHFFFAOYSA-N -1 3 422.937 5.260 40 10 HKCBHM [O-]c1ccccc1C1N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(Cl)cc1 ZINC000019319445 558867302 /nfs/dbraw/zinc/86/73/02/558867302.db2.gz RHMQAAFHGZAFPU-UHFFFAOYSA-N -1 3 413.348 5.716 40 10 HKCBHM CCOC(=O)c1cccc(N[C@@H](c2cccs2)c2ccc3cccnc3c2[O-])c1 ZINC000027644769 569026312 /nfs/dbraw/zinc/02/63/12/569026312.db2.gz YYFZAMAFLGVYRR-OAQYLSRUSA-N -1 3 404.491 5.380 40 10 HKCBHM CCOC(=O)c1cccc(N[C@H](c2cccs2)c2ccc3cccnc3c2[O-])c1 ZINC000027644776 569026282 /nfs/dbraw/zinc/02/62/82/569026282.db2.gz YYFZAMAFLGVYRR-NRFANRHFSA-N -1 3 404.491 5.380 40 10 HKCBHM CN(Cc1c[nH]c2ccccc12)Cc1cc(Br)cc(Br)c1[O-] ZINC000031666708 558751967 /nfs/dbraw/zinc/75/19/67/558751967.db2.gz CYZVKNLQWCNKFE-UHFFFAOYSA-N -1 3 424.136 5.031 40 10 HKCBHM CCCCCC[C@@H](C)Oc1ccc(Cl)cc1/C=C1\SC([N-]C(C)=O)=NC1=O ZINC000033752526 568698702 /nfs/dbraw/zinc/69/87/02/568698702.db2.gz YBKLMUHJYNRZJX-FDIDITGRSA-N -1 3 408.951 5.184 40 10 HKCBHM CCCCCC[C@H](C)Oc1ccc(Cl)cc1/C=C1\SC([N-]C(C)=O)=NC1=O ZINC000033752528 568698588 /nfs/dbraw/zinc/69/85/88/568698588.db2.gz YBKLMUHJYNRZJX-CYUIRQCWSA-N -1 3 408.951 5.184 40 10 HKCBHM COC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000038177468 569360780 /nfs/dbraw/zinc/36/07/80/569360780.db2.gz GGIMIUIFMXHWSS-MOSHPQCFSA-N -1 3 419.864 5.076 40 10 HKCBHM COc1ccc([C@H]2N=C(c3ccccc3)C[C@@H](c3cc(Cl)ccc3[O-])N2)cc1OC ZINC000057509307 568493582 /nfs/dbraw/zinc/49/35/82/568493582.db2.gz KXYJXPGCVWVSOA-RDPSFJRHSA-N -1 3 422.912 5.285 40 10 HKCBHM COc1ccc([C@@H]2N=C(c3ccccc3)C[C@@H](c3cc(Cl)ccc3[O-])N2)cc1OC ZINC000057509311 568493577 /nfs/dbraw/zinc/49/35/77/568493577.db2.gz KXYJXPGCVWVSOA-GBXCKJPGSA-N -1 3 422.912 5.285 40 10 HKCBHM COc1ccc([C@H]2N=C(c3ccccc3)C[C@H](c3cc(Cl)ccc3[O-])N2)cc1OC ZINC000057509315 568493608 /nfs/dbraw/zinc/49/36/08/568493608.db2.gz KXYJXPGCVWVSOA-YKSBVNFPSA-N -1 3 422.912 5.285 40 10 HKCBHM COc1ccc([C@@H]2N=C(c3ccccc3)C[C@H](c3cc(Cl)ccc3[O-])N2)cc1OC ZINC000057509318 568493498 /nfs/dbraw/zinc/49/34/98/568493498.db2.gz KXYJXPGCVWVSOA-HYBUGGRVSA-N -1 3 422.912 5.285 40 10 HKCBHM Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2 ZINC000058845659 568699981 /nfs/dbraw/zinc/69/99/81/568699981.db2.gz YPYHXDHDTXCQCP-BPYKYCOYSA-N -1 3 416.546 5.622 40 10 HKCBHM Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2)N3)c1 ZINC000058845783 568700015 /nfs/dbraw/zinc/70/00/15/568700015.db2.gz JSMYVYVMKQDOIP-SGIRGMQISA-N -1 3 416.546 5.622 40 10 HKCBHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2)N3)cc1 ZINC000058845897 568700034 /nfs/dbraw/zinc/70/00/34/568700034.db2.gz MBRAVYVLPHFVCQ-SGIRGMQISA-N -1 3 416.546 5.622 40 10 HKCBHM O=S(=O)([N-]c1ccccc1F)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2 ZINC000058846928 568700026 /nfs/dbraw/zinc/70/00/26/568700026.db2.gz RLCLRZHSXZXPRF-XLNZFTOWSA-N -1 3 420.509 5.453 40 10 HKCBHM O=S(=O)([N-]c1ccc(F)cc1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2 ZINC000058847051 568699236 /nfs/dbraw/zinc/69/92/36/568699236.db2.gz GMKPHGZNTUPASB-YZUZCNPQSA-N -1 3 420.509 5.453 40 10 HKCBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2ccc(-c3ccccc3)cc2)cc1 ZINC000058850409 568699264 /nfs/dbraw/zinc/69/92/64/568699264.db2.gz MXAKYYIOSXDZNY-UHFFFAOYSA-N -1 3 402.519 5.562 40 10 HKCBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3)cc2)cc1 ZINC000058850524 568699208 /nfs/dbraw/zinc/69/92/08/568699208.db2.gz YLTSOTUQNGEOHW-UHFFFAOYSA-N -1 3 418.518 5.687 40 10 HKCBHM COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000059435721 568704073 /nfs/dbraw/zinc/70/40/73/568704073.db2.gz DEKFTRUJBDXUFC-MOSHPQCFSA-N -1 3 419.864 5.076 40 10 HKCBHM O=S(=O)([N-]c1ccccc1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1F)N2 ZINC000059961074 568709954 /nfs/dbraw/zinc/70/99/54/568709954.db2.gz RPHZKIXVHCXGGJ-GLDPYIMESA-N -1 3 420.509 5.453 40 10 HKCBHM O=S(=O)([N-]c1ccccc1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(F)cc1)N2 ZINC000059961080 568709878 /nfs/dbraw/zinc/70/98/78/568709878.db2.gz MVIHFJPKVULNCX-YZUZCNPQSA-N -1 3 420.509 5.453 40 10 HKCBHM Cc1cc(Cl)cc(C[N@H+](Cc2ccccc2)Cc2c([O-])ccc3ccccc32)c1[O-] ZINC000090484381 559068612 /nfs/dbraw/zinc/06/86/12/559068612.db2.gz UEXPFINZZGEJOO-UHFFFAOYSA-N -1 3 417.936 6.415 40 10 HKCBHM Cc1cc(Cl)cc(C[N@@H+](Cc2ccccc2)Cc2c([O-])ccc3ccccc32)c1[O-] ZINC000090484381 559068613 /nfs/dbraw/zinc/06/86/13/559068613.db2.gz UEXPFINZZGEJOO-UHFFFAOYSA-N -1 3 417.936 6.415 40 10 HKCBHM Cc1cc(Cl)cc(C[NH+](Cc2ccccc2)Cc2cc(Cl)cc(C)c2[O-])c1[O-] ZINC000090484385 559068701 /nfs/dbraw/zinc/06/87/01/559068701.db2.gz ZBDNFJXIJSYUAM-UHFFFAOYSA-N -1 3 416.348 6.224 40 10 HKCBHM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccccc1CC ZINC000100163498 560723907 /nfs/dbraw/zinc/72/39/07/560723907.db2.gz GWMJVERUJMVGNI-QNGOZBTKSA-N -1 3 404.539 5.748 40 10 HKCBHM Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1c2ccccc2nc2ccccc21 ZINC000100931092 559141902 /nfs/dbraw/zinc/14/19/02/559141902.db2.gz RNJLDHSGNKNFFV-QNGOZBTKSA-N -1 3 406.489 5.723 40 10 HKCBHM O=C([O-])c1cc2c3c(c1)C1C=CCC1C(c1cccc([N+](=O)[O-])c1)N3CC1CC=CC21 ZINC000101114382 559143411 /nfs/dbraw/zinc/14/34/11/559143411.db2.gz IXGVBQGFTCJTJG-VQVUOBIDSA-N -1 3 414.461 5.187 40 10 HKCBHM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(C)cc1C ZINC000103918694 560734747 /nfs/dbraw/zinc/73/47/47/560734747.db2.gz RXBHGZZHBQUDBG-PGMHBOJBSA-N -1 3 404.539 5.802 40 10 HKCBHM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(C)c(C)c1 ZINC000103918707 560734740 /nfs/dbraw/zinc/73/47/40/560734740.db2.gz DNDYVMOJJNSDAI-PGMHBOJBSA-N -1 3 404.539 5.802 40 10 HKCBHM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(CC)cc1 ZINC000103918837 560734806 /nfs/dbraw/zinc/73/48/06/560734806.db2.gz JOWKCRCHYWWKNY-QNGOZBTKSA-N -1 3 404.539 5.748 40 10 HKCBHM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(OCC)cc1 ZINC000103918958 560734844 /nfs/dbraw/zinc/73/48/44/560734844.db2.gz MUNVFZDXNAFLBW-QNGOZBTKSA-N -1 3 420.538 5.584 40 10 HKCBHM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1cccc(Cl)c1C ZINC000103919040 560734917 /nfs/dbraw/zinc/73/49/17/560734917.db2.gz GCZBKRHPKLWGAB-ZHZULCJRSA-N -1 3 424.957 6.147 40 10 HKCBHM CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1cccc(Cl)c1C ZINC000103919046 560734892 /nfs/dbraw/zinc/73/48/92/560734892.db2.gz ASRSGVUGEUADJM-ZHZULCJRSA-N -1 3 412.877 5.445 40 10 HKCBHM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(Cl)cc1C ZINC000103919055 560734912 /nfs/dbraw/zinc/73/49/12/560734912.db2.gz GGAFTLDYTKJNRU-ZHZULCJRSA-N -1 3 424.957 6.147 40 10 HKCBHM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(OC)cc1 ZINC000103919209 560734923 /nfs/dbraw/zinc/73/49/23/560734923.db2.gz XRXDMWKDDGMTKF-ZHZULCJRSA-N -1 3 406.511 5.194 40 10 HKCBHM CC(=Nc1ccc(C)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000103920846 560735131 /nfs/dbraw/zinc/73/51/31/560735131.db2.gz YPOAQNKNCNUNIS-XLNRJJMWSA-N -1 3 424.529 5.742 40 10 HKCBHM CC(=Nc1ccc(C)cc1)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000103920851 560735136 /nfs/dbraw/zinc/73/51/36/560735136.db2.gz PHVQRWGZSZZSLC-XLNRJJMWSA-N -1 3 412.449 5.040 40 10 HKCBHM CC(=Nc1ccc(Oc2ccccc2)cc1)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O ZINC000112125407 560776665 /nfs/dbraw/zinc/77/66/65/560776665.db2.gz VJRZVBWNJVKFQY-KQWNVCNZSA-N -1 3 401.441 5.727 40 10 HKCBHM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(Br)cc1 ZINC000112287114 560778034 /nfs/dbraw/zinc/77/80/34/560778034.db2.gz CFHTZRBBWFPHLG-UYRXBGFRSA-N -1 3 416.294 5.477 40 10 HKCBHM CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(Cl)cc1C ZINC000112287185 560778001 /nfs/dbraw/zinc/77/80/01/560778001.db2.gz CMYJDFHNVITWMH-ZHZULCJRSA-N -1 3 412.877 5.445 40 10 HKCBHM COc1ccc(-n2[n-]c(C)c(C(C)=Nc3ccc(Oc4ccccc4)cc3)c2=O)cc1 ZINC000112287319 560778027 /nfs/dbraw/zinc/77/80/27/560778027.db2.gz GZVOEKGXYUAVFE-ULJHMMPZSA-N -1 3 413.477 5.596 40 10 HKCBHM CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(Oc2ccccc2)cc1 ZINC000112288002 560778023 /nfs/dbraw/zinc/77/80/23/560778023.db2.gz SGKZRBQLRMAIHP-PLRJNAJWSA-N -1 3 411.505 6.368 40 10 HKCBHM CCOc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)cc(Cl)c1[O-] ZINC000211634359 569361592 /nfs/dbraw/zinc/36/15/92/569361592.db2.gz AUOXIGXMVNXOLH-MHWRWJLKSA-N -1 3 405.928 5.159 40 10 HKCBHM Cc1cc(CN(C(=O)c2ccc3[n-]c(Cl)nc3c2)C(C)C)c(C)n1-c1ccccc1 ZINC000225982563 568689980 /nfs/dbraw/zinc/68/99/80/568689980.db2.gz JKTUPBZYJAYJBI-UHFFFAOYSA-N -1 3 420.944 5.675 40 10 HKCBHM COc1ccc(-c2cc(=O)c3c(C)oc(C)c3c([O-])c2N=Nc2ccc(C)cc2)cc1 ZINC000252478767 569372075 /nfs/dbraw/zinc/37/20/75/569372075.db2.gz AUVADICCOCFXQS-CYYJNZCTSA-N -1 3 414.461 6.515 40 10 HKCBHM Cc1[n-]n(-c2ccc(Br)cc2C)c(=O)c1C=Nc1ccc(Cl)cc1 ZINC000408535355 558476864 /nfs/dbraw/zinc/47/68/64/558476864.db2.gz SKKBYESXZDXDSS-YBEGLDIGSA-N -1 3 404.695 5.129 40 10 HKCBHM O=C1/C(=C\c2cc(Cl)ccc2[O-])SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000408718856 558585779 /nfs/dbraw/zinc/58/57/79/558585779.db2.gz ORHGUOALJDJADC-VGOFMYFVSA-N -1 3 415.845 5.470 40 10 HKCBHM COc1ccc(/C=C2/C=C(c3ccc(Cl)cc3)N(c3ccccc3[O-])C2=O)cc1 ZINC000408759707 559275566 /nfs/dbraw/zinc/27/55/66/559275566.db2.gz KCHIYUNDXXBQDH-JXAWBTAJSA-N -1 3 403.865 5.526 40 10 HKCBHM CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000408769555 558630344 /nfs/dbraw/zinc/63/03/44/558630344.db2.gz NXCURWNQTCTXIJ-JCMHNJIXSA-N -1 3 413.473 5.121 40 10 HKCBHM COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000408799151 558642718 /nfs/dbraw/zinc/64/27/18/558642718.db2.gz YAUWZIWMZSEDFJ-HMAPJEAMSA-N -1 3 413.473 5.039 40 10 HKCBHM CCOc1ccc(/C=C2\C=C(c3ccc(Cl)cc3)N(c3ccccc3[O-])C2=O)cc1 ZINC000408983362 558834869 /nfs/dbraw/zinc/83/48/69/558834869.db2.gz BHXMXDVEKZTWEK-XDJHFCHBSA-N -1 3 417.892 5.916 40 10 HKCBHM O=C1/C(=C/c2ccc(Cl)cc2Cl)C=C(c2ccccc2)N1c1ccccc1[O-] ZINC000408983735 558835654 /nfs/dbraw/zinc/83/56/54/558835654.db2.gz CDTKWFUXJVPKIV-SFQUDFHCSA-N -1 3 408.284 6.170 40 10 HKCBHM COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000409016918 558860777 /nfs/dbraw/zinc/86/07/77/558860777.db2.gz LSVLCNJMLICLAM-HMAPJEAMSA-N -1 3 413.473 5.039 40 10 HKCBHM O=C1OC(c2ccc(Oc3ccccc3)cc2)=C/C1=C\c1c([O-])ccc2ccccc21 ZINC000409055514 558899366 /nfs/dbraw/zinc/89/93/66/558899366.db2.gz JBBGWXCENCBJOE-CAPFRKAQSA-N -1 3 406.437 6.319 40 10 HKCBHM CCOc1cc(/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1[O-] ZINC000409055601 558899399 /nfs/dbraw/zinc/89/93/99/558899399.db2.gz ZWWODELAFMNVKP-YVLHZVERSA-N -1 3 419.955 5.154 40 10 HKCBHM COC(=O)C1=C(C)N(c2ccccc2Cl)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000409062042 560671808 /nfs/dbraw/zinc/67/18/08/560671808.db2.gz MICPKXHATMJBNV-AQTBWJFISA-N -1 3 419.864 5.076 40 10 HKCBHM COC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000409075173 560672830 /nfs/dbraw/zinc/67/28/30/560672830.db2.gz WZJMUMDESJISKQ-JWGURIENSA-N -1 3 417.505 5.109 40 10 HKCBHM CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Cl)c1[O-] ZINC000409093484 558931351 /nfs/dbraw/zinc/93/13/51/558931351.db2.gz ZUGSIKKLQGRQJF-UYRXBGFRSA-N -1 3 418.880 5.279 40 10 HKCBHM COc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)cc(Cl)c1[O-] ZINC000409326433 560710918 /nfs/dbraw/zinc/71/09/18/560710918.db2.gz BSFKSAGZPMVJCG-CXUHLZMHSA-N -1 3 405.928 5.077 40 10 HKCBHM COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1[O-] ZINC000409328668 559060826 /nfs/dbraw/zinc/06/08/26/559060826.db2.gz ZRBGSKZMEJPCTF-RIYZIHGNSA-N -1 3 412.319 5.113 40 10 HKCBHM CCOc1cc(/C=C2/SC(=S)N(c3cccc(C)c3)C2=O)cc(Cl)c1[O-] ZINC000409341945 559064545 /nfs/dbraw/zinc/06/45/45/559064545.db2.gz APVJQEJVAZXIPR-MHWRWJLKSA-N -1 3 405.928 5.159 40 10 HKCBHM CCOc1cc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)cc(Cl)c1[O-] ZINC000409343169 559064789 /nfs/dbraw/zinc/06/47/89/559064789.db2.gz CQTSODMROYJZKQ-YBEGLDIGSA-N -1 3 405.928 5.159 40 10 HKCBHM COc1cc(/C=C2\SC(=S)N(c3cccc(SC)c3)C2=O)cc(Cl)c1[O-] ZINC000409344139 559065086 /nfs/dbraw/zinc/06/50/86/559065086.db2.gz FPZWUKXBWSAXCY-NVNXTCNLSA-N -1 3 423.968 5.182 40 10 HKCBHM CCOc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)cc(Cl)c1[O-] ZINC000409345512 559066069 /nfs/dbraw/zinc/06/60/69/559066069.db2.gz JAGXUEBVEOXWHL-LICLKQGHSA-N -1 3 419.955 5.467 40 10 HKCBHM CCOc1cc(/C=C2\SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc(Cl)c1[O-] ZINC000409346553 559066648 /nfs/dbraw/zinc/06/66/48/559066648.db2.gz NUFULRNSKZXTNU-YVLHZVERSA-N -1 3 419.955 5.467 40 10 HKCBHM