smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2ccc(C#N)c(Br)c2)cc1 ZINC000432694819 978939018 /nfs/dbraw/zinc/93/90/18/978939018.db2.gz WUTIDWBGBYPQJP-NSHDSACASA-N -2 1 423.288 3.700 20 30 HHEDML CCn1cc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3C#N)cc2)cc1C(=O)[O-] ZINC000504223710 1005576884 /nfs/dbraw/zinc/57/68/84/1005576884.db2.gz WNPWNUMRBVFRDQ-UHFFFAOYSA-N -2 1 411.439 3.671 20 30 HHEDML CCOc1cc([N-]S(=O)(=O)c2ccc(Cl)c(C#N)c2)c(C(=O)[O-])cc1OCC ZINC000544640212 1010265793 /nfs/dbraw/zinc/26/57/93/1010265793.db2.gz UNKDXCKAEVOQKZ-UHFFFAOYSA-N -2 1 424.862 3.508 20 30 HHEDML N#Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(Cl)c2)cc1C(F)(F)F ZINC000438771993 983061292 /nfs/dbraw/zinc/06/12/92/983061292.db2.gz JDIUYFSQTZPVMK-UHFFFAOYSA-N -2 1 404.753 3.729 20 30 HHEDML N#Cc1cccc(COc2cccc([N-]S(=O)(=O)c3ccc(CC(=O)[O-])cc3)c2)c1 ZINC000481943532 994820538 /nfs/dbraw/zinc/82/05/38/994820538.db2.gz FUTFSOKFUNEXJE-UHFFFAOYSA-N -2 1 422.462 3.565 20 30 HHEDML Cc1cc(S(=O)(=O)[N-]c2ccccc2S[C@@H](C)CC#N)ccc1OCC(=O)[O-] ZINC000518741986 1008410112 /nfs/dbraw/zinc/41/01/12/1008410112.db2.gz QZDXGIXVOPDKBV-AWEZNQCLSA-N -2 1 420.512 3.654 20 30 HHEDML C[C@@H](Cc1ccc([N-]S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)cc1)C(=O)[O-] ZINC000543662309 1009271293 /nfs/dbraw/zinc/27/12/93/1009271293.db2.gz DLYDNFUNLHRDSP-NSHDSACASA-N -2 1 412.389 3.641 20 30 HHEDML N#Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2C(=O)[O-])cc1C(F)(F)F ZINC000548193245 1010558945 /nfs/dbraw/zinc/55/89/45/1010558945.db2.gz SQEUHGMTZYZOBR-UHFFFAOYSA-N -2 1 404.753 3.729 20 30 HHEDML Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1S[C@@H](C)CC#N ZINC000436692017 981515292 /nfs/dbraw/zinc/51/52/92/981515292.db2.gz WDRFQCOSSXCHRB-LBPRGKRZSA-N -2 1 406.485 3.594 20 30 HHEDML N#Cc1ccc(S(=O)(=O)[N-]c2ccc3c(C(=O)[O-])c[nH]c3c2)cc1C(F)(F)F ZINC000484801795 997153222 /nfs/dbraw/zinc/15/32/22/997153222.db2.gz DGRYBQXRNFTPFI-UHFFFAOYSA-N -2 1 409.345 3.557 20 30 HHEDML N#Cc1cccc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)[O-])ccc3[O-])cc2)c1 ZINC000436995308 981674306 /nfs/dbraw/zinc/67/43/06/981674306.db2.gz QOFMISNOBYAXLM-UHFFFAOYSA-N -2 1 410.407 3.555 20 30 HHEDML CCc1ccc(S(=O)(=O)[N-]c2ccccc2SC[C@H](C)C#N)cc1C(=O)[O-] ZINC000440827692 983926051 /nfs/dbraw/zinc/92/60/51/983926051.db2.gz ZMFJHXFOMGLELJ-CYBMUJFWSA-N -2 1 404.513 4.000 20 30 HHEDML COc1ccc(S(=O)(=O)[N-]c2ccccc2S[C@@H](C)CC#N)cc1CC(=O)[O-] ZINC000539238008 1007530870 /nfs/dbraw/zinc/53/08/70/1007530870.db2.gz HGLPXMJZNDOCKP-ZDUSSCGKSA-N -2 1 420.512 3.517 20 30 HHEDML CCOc1cc([N-]S(=O)(=O)c2ccc(C#N)c(Cl)c2)c(C(=O)[O-])cc1OCC ZINC000547880142 1010459731 /nfs/dbraw/zinc/45/97/31/1010459731.db2.gz WCUSWLXLQRHBOQ-UHFFFAOYSA-N -2 1 424.862 3.508 20 30 HHEDML N#Cc1ccc(S(=O)(=O)[N-]c2ccccc2CCCC(=O)[O-])cc1C(F)(F)F ZINC000541006277 1011639978 /nfs/dbraw/zinc/63/99/78/1011639978.db2.gz JFPSGMWIVHGNRJ-UHFFFAOYSA-N -2 1 412.389 3.785 20 30 HHEDML N#Cc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2C(=O)[O-])ccc1C(F)(F)F ZINC000410041019 973523063 /nfs/dbraw/zinc/52/30/63/973523063.db2.gz ITMGEFNDNKXVBM-UHFFFAOYSA-N -2 1 404.753 3.729 20 30 HHEDML N#Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cc(C(F)(F)F)c2)cc1Cl ZINC000521414411 1010362001 /nfs/dbraw/zinc/36/20/01/1010362001.db2.gz JODAZVDQGBSEQH-UHFFFAOYSA-N -2 1 404.753 3.729 20 30 HHEDML C=CCOc1cccc([N-]S(=O)(=O)c2cc(Br)cc(C(=O)[O-])c2)c1 ZINC000534237504 1006242564 /nfs/dbraw/zinc/24/25/64/1006242564.db2.gz IIJPRSHUYLXPRL-UHFFFAOYSA-N -2 1 412.261 3.513 20 30 HHEDML N#Cc1ccc(Oc2cccc([N-]S(=O)(=O)c3ccc(CC(=O)[O-])cc3)c2)cc1 ZINC000481983205 994880638 /nfs/dbraw/zinc/88/06/38/994880638.db2.gz RPMWMBJQEAGJHM-UHFFFAOYSA-N -2 1 408.435 3.778 20 30 HHEDML N#Cc1ccc(S(=O)(=O)[N-]c2ccccc2CCCC(=O)[O-])cc1Br ZINC000542861671 1013716585 /nfs/dbraw/zinc/71/65/85/1013716585.db2.gz LZAAKVRGLNIDEE-UHFFFAOYSA-N -2 1 423.288 3.529 20 30 HHEDML CCc1ccc(S(=O)(=O)[N-]c2ccc(OC(F)(F)F)c(C#N)c2)cc1C(=O)[O-] ZINC000442241122 984762732 /nfs/dbraw/zinc/76/27/32/984762732.db2.gz YIYCUPLFKGLDRZ-UHFFFAOYSA-N -2 1 414.361 3.518 20 30 HHEDML Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1SC[C@@H](C)C#N ZINC000499282719 1002692948 /nfs/dbraw/zinc/69/29/48/1002692948.db2.gz FPQSGXHCCRTBII-NSHDSACASA-N -2 1 407.473 3.661 20 30 HHEDML CCn1cc(S(=O)(=O)[N-]c2ccc(Oc3ccc(C#N)cc3)cc2)cc1C(=O)[O-] ZINC000504293643 1005591262 /nfs/dbraw/zinc/59/12/62/1005591262.db2.gz QXAWUGQEVOJGTJ-UHFFFAOYSA-N -2 1 411.439 3.671 20 30 HHEDML N#CCc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])cc1 ZINC000436757754 981548588 /nfs/dbraw/zinc/54/85/88/981548588.db2.gz WYHSSCHHCNNGEW-UHFFFAOYSA-N -2 1 413.480 3.573 20 30 HHEDML N#Cc1ccc(Oc2cccc(NS(=O)(=O)c3cc(C(=O)[O-])ccc3[O-])c2)cc1 ZINC000436998194 981676077 /nfs/dbraw/zinc/67/60/77/981676077.db2.gz YDDLTENEDOIDPW-UHFFFAOYSA-N -2 1 410.407 3.555 20 30 HHEDML N#Cc1cc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(Cl)c2)ccc1OC(F)(F)F ZINC000442223490 984742910 /nfs/dbraw/zinc/74/29/10/984742910.db2.gz QYWYFMKMIJWIPJ-UHFFFAOYSA-N -2 1 420.752 3.609 20 30 HHEDML Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1SC[C@H](C)C#N ZINC000499282718 1002692771 /nfs/dbraw/zinc/69/27/71/1002692771.db2.gz FPQSGXHCCRTBII-LLVKDONJSA-N -2 1 407.473 3.661 20 30 HHEDML C[C@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC000517433798 1007655786 /nfs/dbraw/zinc/65/57/86/1007655786.db2.gz FPHKDIKEVCMFBI-CQSZACIVSA-N -2 1 404.513 3.756 20 30 HHEDML C[C@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc2c1CCC2 ZINC000518117729 1008167955 /nfs/dbraw/zinc/16/79/55/1008167955.db2.gz XVNIMTAWGAJALQ-CYBMUJFWSA-N -2 1 416.524 3.926 20 30 HHEDML C[C@@H](Cc1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)cc1)C(=O)[O-] ZINC000410028979 973506436 /nfs/dbraw/zinc/50/64/36/973506436.db2.gz IMKAFNPSKRILSR-NSHDSACASA-N -2 1 412.389 3.641 20 30 HHEDML Cc1c(C#N)cccc1[N-]S(=O)(=O)c1ccc(OCCCC(=O)[O-])c(Cl)c1 ZINC000431186758 978084284 /nfs/dbraw/zinc/08/42/84/978084284.db2.gz JRBFTBMBEOCMRQ-UHFFFAOYSA-N -2 1 408.863 3.565 20 30 HHEDML C[C@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2ccc(C#N)c(Br)c2)cc1 ZINC000432694818 978939059 /nfs/dbraw/zinc/93/90/59/978939059.db2.gz WUTIDWBGBYPQJP-LLVKDONJSA-N -2 1 423.288 3.700 20 30 HHEDML N#Cc1cc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(F)c2)ccc1Oc1ccccc1 ZINC000488339633 999447838 /nfs/dbraw/zinc/44/78/38/999447838.db2.gz YDMYZHKDCKNNGX-UHFFFAOYSA-N -2 1 412.398 3.989 20 30 HHEDML N#Cc1cc(Br)cc(S(=O)(=O)[N-]c2ccccc2CCCC(=O)[O-])c1 ZINC000542862342 1013717152 /nfs/dbraw/zinc/71/71/52/1013717152.db2.gz SYFZQHOBLXLKBA-UHFFFAOYSA-N -2 1 423.288 3.529 20 30 HHEDML CCCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1C ZINC000479433481 999414396 /nfs/dbraw/zinc/41/43/96/999414396.db2.gz BPTTZUJHHFMKAN-UHFFFAOYSA-N -2 1 407.879 3.841 20 30 HHEDML Cc1cc(S(=O)(=O)[N-]c2ccccc2S[C@H](C)CC#N)ccc1OCC(=O)[O-] ZINC000518741987 1008410207 /nfs/dbraw/zinc/41/02/07/1008410207.db2.gz QZDXGIXVOPDKBV-CQSZACIVSA-N -2 1 420.512 3.654 20 30 HHEDML C[C@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)cc1 ZINC000410059719 973542873 /nfs/dbraw/zinc/54/28/73/973542873.db2.gz RUBTUJMQORBYKR-LLVKDONJSA-N -2 1 412.389 3.956 20 30 HHEDML CC(C)CCN(CCC#N)C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC000436562878 981446401 /nfs/dbraw/zinc/44/64/01/981446401.db2.gz BYSIAQLTBBTKTQ-UHFFFAOYSA-N -2 1 421.544 3.656 20 30 HHEDML N#Cc1ccccc1Oc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1F ZINC000438715116 983021902 /nfs/dbraw/zinc/02/19/02/983021902.db2.gz GDVROOCJVKXGKJ-UHFFFAOYSA-N -2 1 412.398 3.989 20 30 HHEDML N#Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc3c2CCCC3)cc1C(F)(F)F ZINC000438767790 983058488 /nfs/dbraw/zinc/05/84/88/983058488.db2.gz XJMGQNWGLLRCRD-UHFFFAOYSA-N -2 1 424.400 3.955 20 30 HHEDML Cc1c(Cl)cc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(OCCCC#N)c1 ZINC000476412624 996873588 /nfs/dbraw/zinc/87/35/88/996873588.db2.gz RMMNHZVHJYDQRZ-UHFFFAOYSA-N -2 1 408.863 3.830 20 30 HHEDML CCCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(Cl)c(C)c(C(=O)[O-])c1 ZINC000479245286 999344179 /nfs/dbraw/zinc/34/41/79/999344179.db2.gz QMVBOFIEPIPUGV-UHFFFAOYSA-N -2 1 407.879 3.841 20 30 HHEDML N#Cc1cc([N-]S(=O)(=O)c2ccc(CC(=O)[O-])cc2)ccc1Oc1ccccc1 ZINC000488380328 999466223 /nfs/dbraw/zinc/46/62/23/999466223.db2.gz PPNZNWMPGUNYLA-UHFFFAOYSA-N -2 1 408.435 3.778 20 30 HHEDML CCOc1ccc(S(=O)(=O)[N-]c2ccccc2SCCC#N)cc1C(=O)[O-] ZINC000521713172 1010568157 /nfs/dbraw/zinc/56/81/57/1010568157.db2.gz ULYBCPQSJJSZSM-UHFFFAOYSA-N -2 1 406.485 3.590 20 30 HHEDML C[C@H](Cc1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)cc1)C(=O)[O-] ZINC000410028978 973506688 /nfs/dbraw/zinc/50/66/88/973506688.db2.gz IMKAFNPSKRILSR-LLVKDONJSA-N -2 1 412.389 3.641 20 30 HHEDML Cc1cc(C(=O)[O-])ccc1S(=O)(=O)[N-]c1cccc(OCc2cccc(C#N)c2)c1 ZINC000466336196 991591415 /nfs/dbraw/zinc/59/14/15/991591415.db2.gz GKPLEKAHLSKEMV-UHFFFAOYSA-N -2 1 422.462 3.945 20 30 HHEDML CCn1cc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3)c(C#N)c2)cc1C(=O)[O-] ZINC000488358810 999455858 /nfs/dbraw/zinc/45/58/58/999455858.db2.gz YHRVGFODRKFRIA-UHFFFAOYSA-N -2 1 411.439 3.671 20 30 HHEDML N#CCCSc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc2c1CCC2 ZINC000518643684 1008376505 /nfs/dbraw/zinc/37/65/05/1008376505.db2.gz RKQSJMZIRMBEAI-UHFFFAOYSA-N -2 1 402.497 3.680 20 30 HHEDML N#Cc1ccc(S(=O)(=O)[N-]c2ccc(CCCC(=O)[O-])cc2)cc1Br ZINC000432731707 978952364 /nfs/dbraw/zinc/95/23/64/978952364.db2.gz ZJKQQSIGOPWVPD-UHFFFAOYSA-N -2 1 423.288 3.529 20 30 HHEDML N#Cc1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(C(=O)[O-])c(F)c3)cc2)cc1 ZINC000489694212 999818992 /nfs/dbraw/zinc/81/89/92/999818992.db2.gz HDZRRTXCIFSALO-UHFFFAOYSA-N -2 1 412.398 3.989 20 30 HHEDML CC(C)(C#N)c1ccc([N-]S(=O)(=O)c2ccc(OCCCC(=O)[O-])c(F)c2)cc1 ZINC000509623148 1003987537 /nfs/dbraw/zinc/98/75/37/1003987537.db2.gz UMJFMTJXADXMFK-UHFFFAOYSA-N -2 1 420.462 3.671 20 30 HHEDML CCOc1ccc(S(=O)(=O)[N-]c2ccccc2S[C@@H](C)CC#N)cc1C(=O)[O-] ZINC000517520043 1007740678 /nfs/dbraw/zinc/74/06/78/1007740678.db2.gz PWEJRIUUMWOZQH-ZDUSSCGKSA-N -2 1 420.512 3.979 20 30 HHEDML COc1ccc(S(=O)(=O)[N-]c2ccccc2S[C@H](C)CC#N)cc1C(=O)[O-] ZINC000518741677 1008410168 /nfs/dbraw/zinc/41/01/68/1008410168.db2.gz JHHVCVGVHQJMEB-GFCCVEGCSA-N -2 1 406.485 3.588 20 30 HHEDML Cc1cc(S(=O)(=O)[N-]c2ccc(Oc3ccc(C#N)cc3)nc2)ccc1C(=O)[O-] ZINC000586475078 1072204223 /nfs/dbraw/zinc/20/42/23/1072204223.db2.gz LBJNXJOZFMFZOJ-UHFFFAOYSA-N -2 1 409.423 3.553 20 30 HHEDML Cc1c(C(=O)[O-])cc(Cl)cc1S(=O)(=O)[N-]c1ccc(OC(C)C)c(C#N)c1 ZINC000479406925 1072829760 /nfs/dbraw/zinc/82/97/60/1072829760.db2.gz KVHLXUVAQKRHID-UHFFFAOYSA-N -2 1 408.863 3.806 20 30 HHEDML N#Cc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2O)ccc1Oc1ccccc1 ZINC000436725931 981533280 /nfs/dbraw/zinc/53/32/80/981533280.db2.gz WIFCOACAWJIFLK-UHFFFAOYSA-N -2 1 410.407 3.555 20 30 HHEDML Cc1c(C(=O)[O-])cc(Cl)cc1S(=O)(=O)[N-]c1cccc(OCCCC#N)c1 ZINC000479359952 999403009 /nfs/dbraw/zinc/40/30/09/999403009.db2.gz DLLZYFADVLBQBK-UHFFFAOYSA-N -2 1 408.863 3.830 20 30 HHEDML CC(C)(C#N)c1ccc([N-]S(=O)(=O)c2cc(Br)cc(C(=O)[O-])c2)cc1 ZINC000536496434 1011703815 /nfs/dbraw/zinc/70/38/15/1011703815.db2.gz HDYYESPXLXZGJF-UHFFFAOYSA-N -2 1 423.288 3.749 20 30 HHEDML Cc1c(C(=O)[O-])cccc1S(=O)(=O)[N-]c1cccc(OCc2cccc(C#N)c2)c1 ZINC000477395618 998081829 /nfs/dbraw/zinc/08/18/29/998081829.db2.gz HPQFGQVKQGWIBU-UHFFFAOYSA-N -2 1 422.462 3.945 20 30 HHEDML N#Cc1ccc(Oc2cccc([N-]S(=O)(=O)c3ccc(C(=O)[O-])c(F)c3)c2)cc1 ZINC000489695248 999819141 /nfs/dbraw/zinc/81/91/41/999819141.db2.gz JTLLAAMKHMXZBO-UHFFFAOYSA-N -2 1 412.398 3.989 20 30 HHEDML N#Cc1cccc(Oc2ccc([N-]S(=O)(=O)c3ccc(C(=O)[O-])c(F)c3)cc2)c1 ZINC000489760874 999832762 /nfs/dbraw/zinc/83/27/62/999832762.db2.gz DEFWKENUZMVFKL-UHFFFAOYSA-N -2 1 412.398 3.989 20 30 HHEDML N#Cc1ccc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)[O-])ccc3[O-])cc2)cc1 ZINC000436993881 981673561 /nfs/dbraw/zinc/67/35/61/981673561.db2.gz IIOKKUQZBKBPMK-UHFFFAOYSA-N -2 1 410.407 3.555 20 30 HHEDML Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C#N)c2)c(SCCC(=O)[O-])c1 ZINC000484499992 996825304 /nfs/dbraw/zinc/82/53/04/996825304.db2.gz MIKPGYXNEHTLMK-UHFFFAOYSA-N -2 1 410.904 3.888 20 30 HHEDML CC(C)(C(=O)[O-])c1ccc([N-]S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)cc1 ZINC000484960350 997337475 /nfs/dbraw/zinc/33/74/75/997337475.db2.gz MNTWYZTVTNBOOR-UHFFFAOYSA-N -2 1 412.389 3.740 20 30 HHEDML CCn1cc(S(=O)(=O)[N-]c2ccc(Oc3cccc(C#N)c3)cc2)cc1C(=O)[O-] ZINC000504254583 1005583136 /nfs/dbraw/zinc/58/31/36/1005583136.db2.gz UMORYGIDCADAOL-UHFFFAOYSA-N -2 1 411.439 3.671 20 30 HHEDML C=CCOc1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(C(F)(F)F)c2)c1 ZINC000533165031 1007502904 /nfs/dbraw/zinc/50/29/04/1007502904.db2.gz BIHJDXKZCXRBQI-UHFFFAOYSA-N -2 1 401.362 3.769 20 30 HHEDML C[C@@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2cc(Br)cc(C#N)c2)cc1 ZINC000541307869 1012015163 /nfs/dbraw/zinc/01/51/63/1012015163.db2.gz UFHDETHGTWYDRI-NSHDSACASA-N -2 1 423.288 3.700 20 30 HHEDML C[C@@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)cc1 ZINC000410059720 973543116 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Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1S[C@H](C)CC#N ZINC000499284910 1002696009 /nfs/dbraw/zinc/69/60/09/1002696009.db2.gz SYVQMWMTXASDFV-GFCCVEGCSA-N -2 1 407.473 3.804 20 30 HHEDML N#Cc1ccc(Oc2cccc([N-]S(=O)(=O)c3ccc(F)c(C(=O)[O-])c3)c2)cc1 ZINC000729666595 1071781863 /nfs/dbraw/zinc/78/18/63/1071781863.db2.gz WUPMNLPUNLOCFV-UHFFFAOYSA-N -2 1 412.398 3.989 20 30 HHEDML CC(C)(C(=O)[O-])c1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)cc1 ZINC000410028235 973506370 /nfs/dbraw/zinc/50/63/70/973506370.db2.gz FYWVYJFPPXRORS-UHFFFAOYSA-N -2 1 412.389 3.740 20 30 HHEDML N#Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)[O-])c2)ccc1C(F)(F)F ZINC000410057442 973542285 /nfs/dbraw/zinc/54/22/85/973542285.db2.gz YUABPGHHGPRBEH-UHFFFAOYSA-N -2 1 404.753 3.729 20 30 HHEDML Cc1c(Cl)cc(S(=O)(=O)[N-]c2ccc(OC(C)C)c(C#N)c2)cc1C(=O)[O-] ZINC000479288813 999367206 /nfs/dbraw/zinc/36/72/06/999367206.db2.gz UKAVCPMLYKVLFQ-UHFFFAOYSA-N -2 1 408.863 3.806 20 30 HHEDML 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ZINC000484951781 997329082 /nfs/dbraw/zinc/32/90/82/997329082.db2.gz IAKYEJOQNUHWJW-UHFFFAOYSA-N -2 1 404.753 3.729 20 30 HHEDML CCOc1ccc(S(=O)(=O)[N-]c2ccccc2S[C@H](C)CC#N)cc1C(=O)[O-] ZINC000517520042 1007740446 /nfs/dbraw/zinc/74/04/46/1007740446.db2.gz PWEJRIUUMWOZQH-CYBMUJFWSA-N -2 1 420.512 3.979 20 30 HHEDML Cc1cc(S(=O)(=O)[N-]c2ccc(Oc3cccc(C#N)c3)nc2)ccc1C(=O)[O-] ZINC000586475243 1072207436 /nfs/dbraw/zinc/20/74/36/1072207436.db2.gz VZMOTLGENXKTFM-UHFFFAOYSA-N -2 1 409.423 3.553 20 30 HHEDML CC(C)(C#N)c1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2Br)cc1 ZINC000326699063 972746642 /nfs/dbraw/zinc/74/66/42/972746642.db2.gz WNZUIHFFIQUUTA-UHFFFAOYSA-N -2 1 423.288 3.749 20 30 HHEDML N#Cc1cc(S(=O)(=O)[N-]c2ccc3c(C(=O)[O-])c[nH]c3c2)ccc1C(F)(F)F ZINC000410055048 973540064 /nfs/dbraw/zinc/54/00/64/973540064.db2.gz OUMQTIOUCTXXCH-UHFFFAOYSA-N -2 1 409.345 3.557 20 30 HHEDML C=CCOc1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(Br)c2)c1 ZINC000476384463 996827167 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HHEDML Cc1cc(S(=O)(=O)[N-]c2cccc(OCc3cccc(C#N)c3)c2)ccc1C(=O)[O-] ZINC000506688485 1001494579 /nfs/dbraw/zinc/49/45/79/1001494579.db2.gz GMZZKWOOXACVAG-UHFFFAOYSA-N -2 1 422.462 3.945 20 30 HHEDML Cc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(OCCCC(=O)[O-])c(Cl)c1 ZINC000509558901 1003944537 /nfs/dbraw/zinc/94/45/37/1003944537.db2.gz OXJHFJFFROYLLN-UHFFFAOYSA-N -2 1 408.863 3.565 20 30 HHEDML C=C(C)CCc1noc(-c2cc(S(=O)(=O)[N-]c3ccccc3OC)ccc2[O-])n1 ZINC000436684889 981511573 /nfs/dbraw/zinc/51/15/73/981511573.db2.gz ILHFGAUBEKGRCZ-UHFFFAOYSA-N -2 1 415.471 3.760 20 30 HHEDML Cc1c(Cl)cc(S(=O)(=O)[N-]c2cccc(OCCCC#N)c2)cc1C(=O)[O-] ZINC000479236513 999338261 /nfs/dbraw/zinc/33/82/61/999338261.db2.gz ICHKKHIQLMYSRO-UHFFFAOYSA-N -2 1 408.863 3.830 20 30 HHEDML Cc1cc(Oc2ccc(C#N)cc2)ccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1[O-] ZINC000433493487 979336089 /nfs/dbraw/zinc/33/60/89/979336089.db2.gz ZYIWPTMSCZURRF-UHFFFAOYSA-N -2 1 424.434 3.864 20 30 HHEDML CC(C)(C)CN(CCC#N)C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC000436885554 981601449 /nfs/dbraw/zinc/60/14/49/981601449.db2.gz KCSVWHNJPOOHTO-UHFFFAOYSA-N -2 1 421.544 3.656 20 30 HHEDML N#Cc1ccccc1Oc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1F ZINC000438717182 983023021 /nfs/dbraw/zinc/02/30/21/983023021.db2.gz ASPKBSMCHQCZSK-UHFFFAOYSA-N -2 1 412.398 3.989 20 30 HHEDML COc1ccc(S(=O)(=O)[N-]c2ccccc2S[C@H](C)CC#N)cc1CC(=O)[O-] ZINC000539238001 1007530657 /nfs/dbraw/zinc/53/06/57/1007530657.db2.gz HGLPXMJZNDOCKP-CYBMUJFWSA-N -2 1 420.512 3.517 20 30 HHEDML N#Cc1ccccc1Oc1ccc([N-]S(=O)(=O)c2csc(C(=O)[O-])c2)cc1 ZINC000409869365 973335749 /nfs/dbraw/zinc/33/57/49/973335749.db2.gz IBKLBTPGUXXMOF-UHFFFAOYSA-N -2 1 400.437 3.911 20 30 HHEDML CCc1ccc(S(=O)(=O)[N-]c2ccccc2SC[C@@H](C)C#N)cc1C(=O)[O-] ZINC000440827693 983925921 /nfs/dbraw/zinc/92/59/21/983925921.db2.gz ZMFJHXFOMGLELJ-ZDUSSCGKSA-N -2 1 404.513 4.000 20 30 HHEDML N#Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(C(F)(F)F)c2)ccc1Cl ZINC000484939363 997315347 /nfs/dbraw/zinc/31/53/47/997315347.db2.gz SEHBVOPWVADLNH-UHFFFAOYSA-N -2 1 404.753 3.729 20 30 HHEDML Cc1ccc(F)c(C(=O)[O-])c1[N-]S(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1 ZINC000548764404 1010725092 /nfs/dbraw/zinc/72/50/92/1010725092.db2.gz LTBFTYKVCQNJJG-UHFFFAOYSA-N -2 1 402.325 3.524 20 30 HHEDML C#Cc1cccc([N-]S(=O)(=O)c2cc(Br)c(Cl)c(C(=O)[O-])c2)c1 ZINC000322462804 972700914 /nfs/dbraw/zinc/70/09/14/972700914.db2.gz MBOSUDSAFLDTBD-UHFFFAOYSA-N -2 1 414.664 3.583 20 30 HHEDML Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1S[C@@H](C)CC#N ZINC000499284911 1002696401 /nfs/dbraw/zinc/69/64/01/1002696401.db2.gz SYVQMWMTXASDFV-LBPRGKRZSA-N -2 1 407.473 3.804 20 30 HHEDML C[C@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2cc(Br)cc(C#N)c2)cc1 ZINC000541307868 1012014161 /nfs/dbraw/zinc/01/41/61/1012014161.db2.gz UFHDETHGTWYDRI-LLVKDONJSA-N -2 1 423.288 3.700 20 30 HHEDML