smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1C(=O)/C(=C/c2cc(OC)c(OCC)cc2Br)C(=O)[N-]C1=S ZINC000408901782 556882748 /nfs/dbraw/zinc/88/27/48/556882748.db2.gz CDNBQWQWBJQTIO-YRNVUSSQSA-N -1 1 425.304 2.669 40 30 IFEBMM C=CCN1C(=O)/C(=C/c2cc(OC)c(O)c(Cl)c2Br)C(=O)[N-]C1=S ZINC000408901835 556882874 /nfs/dbraw/zinc/88/28/74/556882874.db2.gz HRGYJPPACQKPLJ-VMPITWQZSA-N -1 1 431.695 2.629 40 30 IFEBMM N#Cc1ccccc1COc1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Br ZINC000016449930 568903057 /nfs/dbraw/zinc/90/30/57/568903057.db2.gz KDPSFPCDDKAATH-UHFFFAOYSA-N -1 1 426.226 2.649 40 30 IFEBMM N#Cc1ccccc1COc1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Br ZINC000016449930 568903059 /nfs/dbraw/zinc/90/30/59/568903059.db2.gz KDPSFPCDDKAATH-UHFFFAOYSA-N -1 1 426.226 2.649 40 30 IFEBMM C=CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)[N-]C(=O)NC1=O ZINC000408731745 556187936 /nfs/dbraw/zinc/18/79/36/556187936.db2.gz MUCSILOSEJEIHN-UHFFFAOYSA-N -1 1 430.052 2.526 40 30 IFEBMM C=CCOc1c(Br)cc(Br)cc1/C=C1/C(=O)[N-]C(=O)NC1=O ZINC000408731745 556187938 /nfs/dbraw/zinc/18/79/38/556187938.db2.gz MUCSILOSEJEIHN-UHFFFAOYSA-N -1 1 430.052 2.526 40 30 IFEBMM C#CCOc1cc(Br)c(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1OCC ZINC000408901458 556882612 /nfs/dbraw/zinc/88/26/12/556882612.db2.gz FJGBNZKNXRRKGG-UKTHLTGXSA-N -1 1 449.326 2.673 40 30 IFEBMM C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1Br ZINC000408902525 556885300 /nfs/dbraw/zinc/88/53/00/556885300.db2.gz JAJQEAMZTWLQKT-YRNVUSSQSA-N -1 1 439.718 2.927 40 30 IFEBMM COc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O ZINC000409048995 556932082 /nfs/dbraw/zinc/93/20/82/556932082.db2.gz PQJGOOOIBXZPIA-UHFFFAOYSA-N -1 1 442.424 2.807 40 30 IFEBMM COC(=O)C(=O)C(C(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl)=C([O-])C=C(C)C ZINC000103013778 557311754 /nfs/dbraw/zinc/31/17/54/557311754.db2.gz OOJRIZLLJVNKSY-CYBMUJFWSA-N -1 1 433.766 2.760 40 30 IFEBMM COC(=O)C([O-])=C(C(=O)C=C(C)C)C(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000103013778 557311756 /nfs/dbraw/zinc/31/17/56/557311756.db2.gz OOJRIZLLJVNKSY-CYBMUJFWSA-N -1 1 433.766 2.760 40 30 IFEBMM C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCC(=O)[O-] ZINC000408694229 556096250 /nfs/dbraw/zinc/09/62/50/556096250.db2.gz GNNCXXFNDVKWGU-GZTJUZNOSA-N -1 1 442.468 2.682 40 30 IFEBMM CC(=O)Oc1c2c(c(C(C)=O)c(OC(C)=O)c1C)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@]21C ZINC000017120201 556668463 /nfs/dbraw/zinc/66/84/63/556668463.db2.gz GTSJQHYVHHHWAN-QFIPXVFZSA-N -1 1 428.393 2.566 40 30 IFEBMM CC(=O)Oc1c2c(c(C(C)=O)c(OC(C)=O)c1C)OC1=CC([O-])=C(C(C)=O)C(=O)[C@]21C ZINC000017120201 556668465 /nfs/dbraw/zinc/66/84/65/556668465.db2.gz GTSJQHYVHHHWAN-QFIPXVFZSA-N -1 1 428.393 2.566 40 30 IFEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Cl)c2)C(=O)[N-]C1=S ZINC000408902848 556885493 /nfs/dbraw/zinc/88/54/93/556885493.db2.gz MDEHAQLKUKDOTM-IZZDOVSWSA-N -1 1 443.308 2.748 40 30 IFEBMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)C(=O)[N-]C1=S ZINC000408903296 556885759 /nfs/dbraw/zinc/88/57/59/556885759.db2.gz QJMLXKQOWCFUQZ-MHWRWJLKSA-N -1 1 440.481 2.824 40 30 IFEBMM C=CCN1C(=O)/C(=C/c2cc(OCC)c(OC)cc2Br)C(=O)[N-]C1=S ZINC000408903485 556886041 /nfs/dbraw/zinc/88/60/41/556886041.db2.gz YMZMTOZJUOSUKS-YRNVUSSQSA-N -1 1 425.304 2.669 40 30 IFEBMM N#CCCn1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)c(-c2ccc(Cl)cc2)n1 ZINC000009090534 569293749 /nfs/dbraw/zinc/29/37/49/569293749.db2.gz MCXJONHUKLMUGB-SLSPDHCBSA-N -1 1 430.877 2.513 40 30 IFEBMM O=[N+]([O-])c1ccc(N=NCc2cc(I)c([O-])c([N+](=O)[O-])c2)nc1 ZINC000408749904 556231576 /nfs/dbraw/zinc/23/15/76/556231576.db2.gz JWNGSYRLMVBUSV-WCSRMQSCSA-N -1 1 429.130 2.654 40 30 IFEBMM CC(=O)N1C(=O)C(=N[N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(Br)ccc21 ZINC000017023074 556653324 /nfs/dbraw/zinc/65/33/24/556653324.db2.gz TZIWRXPVJHNMNK-XDJHFCHBSA-N -1 1 448.189 2.975 40 30 IFEBMM COc1cc(C=NNc2nc(C)cc(=O)[n-]2)ccc1OS(=O)(=O)c1cc(C)ccc1C ZINC000097991095 557186680 /nfs/dbraw/zinc/18/66/80/557186680.db2.gz SCOGQZWZIPCXHQ-UUYOSTAYSA-N -1 1 442.497 2.917 40 30 IFEBMM C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)[N-]C(=S)NC1=O ZINC000096593805 557838502 /nfs/dbraw/zinc/83/85/02/557838502.db2.gz PTPFYPGUJGRPAK-UHFFFAOYSA-N -1 1 444.104 2.978 40 30 IFEBMM C#CCOc1c(Br)cc(Br)cc1/C=C1/C(=O)[N-]C(=S)NC1=O ZINC000096593805 557838504 /nfs/dbraw/zinc/83/85/04/557838504.db2.gz PTPFYPGUJGRPAK-UHFFFAOYSA-N -1 1 444.104 2.978 40 30 IFEBMM C#CCOc1c(Br)cc(Br)cc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000096593805 557838506 /nfs/dbraw/zinc/83/85/06/557838506.db2.gz PTPFYPGUJGRPAK-UHFFFAOYSA-N -1 1 444.104 2.978 40 30 IFEBMM C=CC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(C(=O)OC)cc1 ZINC000102960500 568900275 /nfs/dbraw/zinc/90/02/75/568900275.db2.gz ZKOMLDXKWHIFPM-NZSCJIQFSA-N -1 1 436.493 2.777 40 30 IFEBMM CC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(O)c(OCC)c1 ZINC000102960692 568890962 /nfs/dbraw/zinc/89/09/62/568890962.db2.gz HPWDVKLSXDLGOD-CUAZKVIDSA-N -1 1 426.498 2.928 40 30 IFEBMM COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCN(C)C)cc1 ZINC000020310228 569359976 /nfs/dbraw/zinc/35/99/76/569359976.db2.gz WIYJHRZBFYSQOB-HXUWFJFHSA-N -1 1 426.469 2.549 40 30 IFEBMM O=[N+]([O-])c1cc(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCOCC3)n2)ccc1[O-] ZINC000059462520 557821583 /nfs/dbraw/zinc/82/15/83/557821583.db2.gz FHLXHZBUIAUEPQ-FYJGNVAPSA-N -1 1 436.432 2.512 40 30 IFEBMM CC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1cc(OC)ccc1OC ZINC000013145408 520209598 /nfs/dbraw/zinc/20/95/98/520209598.db2.gz RMLOEUPVXMBINS-DOQLONCLSA-N -1 1 426.498 2.841 40 30 IFEBMM O=C([O-])c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408740091 556211724 /nfs/dbraw/zinc/21/17/24/556211724.db2.gz DFLOWFQXZCLEHS-IEEVUCOHSA-N -1 1 446.282 2.914 40 30 IFEBMM C=CCN1C(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C(=O)[N-]C1=S ZINC000408901436 556882598 /nfs/dbraw/zinc/88/25/98/556882598.db2.gz FEIGKLDMCAFZJR-NTEUORMPSA-N -1 1 440.437 2.603 40 30 IFEBMM C=CCOc1c(Br)cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1OC ZINC000408903045 556885486 /nfs/dbraw/zinc/88/54/86/556885486.db2.gz OJXIOQFDWLYTBM-XYOKQWHBSA-N -1 1 437.315 2.835 40 30 IFEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(OCC)c2)C(=O)[N-]C1=S ZINC000408903479 556886069 /nfs/dbraw/zinc/88/60/69/556886069.db2.gz YKUHMMDFYPGIDN-YRNVUSSQSA-N -1 1 425.304 2.669 40 30 IFEBMM C=CCOc1c(Br)cc(Br)cc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000409044978 556930341 /nfs/dbraw/zinc/93/03/41/556930341.db2.gz FAJXGMPHYBWEEL-UHFFFAOYSA-N -1 1 446.120 2.691 40 30 IFEBMM C=CCN1C(=O)/C(=C\c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)C(=O)[N-]C1=S ZINC000409391115 557095732 /nfs/dbraw/zinc/09/57/32/557095732.db2.gz HIHKFKVOAMYNCG-BOPFTXTBSA-N -1 1 449.488 2.882 40 30 IFEBMM COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C=NNc3nc(C)cc(=O)[n-]3)c2C)c1 ZINC000015906842 568858456 /nfs/dbraw/zinc/85/84/56/568858456.db2.gz KIMFTCONRYMPFP-FOKLQQMPSA-N -1 1 437.456 2.505 40 30 IFEBMM Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000408721797 556147307 /nfs/dbraw/zinc/14/73/07/556147307.db2.gz YUMFLNHPOCAICZ-UKWGHVSLSA-N -1 1 439.823 2.612 40 30 IFEBMM Brc1ccc(C=N[N-]c2nc(Nc3ccccc3)nc(N3CCOCC3)n2)o1 ZINC000408725310 556154890 /nfs/dbraw/zinc/15/48/90/556154890.db2.gz FAINJLWYTMYMEQ-UDWIEESQSA-N -1 1 444.293 2.675 40 30 IFEBMM C=CCOc1c(Br)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Br ZINC000408891393 556879087 /nfs/dbraw/zinc/87/90/87/556879087.db2.gz PZWWMSAYFXTZHG-UHFFFAOYSA-N -1 1 446.120 2.691 40 30 IFEBMM C=CC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc2c(c1)OCCO2 ZINC000102960491 568890976 /nfs/dbraw/zinc/89/09/76/568890976.db2.gz UVMCJIICVUHTPM-NZSCJIQFSA-N -1 1 436.493 2.761 40 30 IFEBMM N#Cc1ccc(COc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2Br)cc1 ZINC000408923248 569286724 /nfs/dbraw/zinc/28/67/24/569286724.db2.gz PDOJCBBDGMRSJI-UHFFFAOYSA-N -1 1 442.294 2.814 40 30 IFEBMM N#Cc1ccccc1N1C(=O)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)=C1[O-] ZINC000409288043 569287525 /nfs/dbraw/zinc/28/75/25/569287525.db2.gz CCHVDFAWBCRJNE-OYRHEFFESA-N -1 1 440.411 2.883 40 30 IFEBMM CC(=O)Oc1c2c(c(C(C)=O)c(OC(C)=O)c1C)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C ZINC000001570489 555703714 /nfs/dbraw/zinc/70/37/14/555703714.db2.gz GTSJQHYVHHHWAN-JOCHJYFZSA-N -1 1 428.393 2.566 40 30 IFEBMM CC(=O)Oc1c2c(c(C(C)=O)c(OC(C)=O)c1C)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C ZINC000001570489 555703717 /nfs/dbraw/zinc/70/37/17/555703717.db2.gz GTSJQHYVHHHWAN-JOCHJYFZSA-N -1 1 428.393 2.566 40 30 IFEBMM COc1ccc(C(=O)C2C(=O)C(=O)N(CCC(=O)[O-])[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000008934876 556852735 /nfs/dbraw/zinc/85/27/35/556852735.db2.gz GRVSJZFABOQOFB-FQEVSTJZSA-N -1 1 441.436 2.765 40 30 IFEBMM C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C(=O)[N-]C1=S ZINC000408902005 556883069 /nfs/dbraw/zinc/88/30/69/556883069.db2.gz JSYYDAZHTNRVEB-SFQUDFHCSA-N -1 1 439.468 2.656 40 30 IFEBMM CC(=O)N1C(=O)C(=N[N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(Br)ccc21 ZINC000104159565 557321670 /nfs/dbraw/zinc/32/16/70/557321670.db2.gz TZIWRXPVJHNMNK-CYVLTUHYSA-N -1 1 448.189 2.975 40 30 IFEBMM CC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1OC ZINC000013134592 520210762 /nfs/dbraw/zinc/21/07/62/520210762.db2.gz KPFOURJEYWRNJG-DOQLONCLSA-N -1 1 426.498 2.841 40 30 IFEBMM COc1ccc([C@H]2CC(=NO)C[C@H](c3ccc(OC)cc3)C23C(=O)[N-]C(=O)NC3=O)cc1 ZINC000012420585 525395864 /nfs/dbraw/zinc/39/58/64/525395864.db2.gz CZSBFAKQNQVHNY-RTBURBONSA-N -1 1 437.452 2.548 40 30 IFEBMM COc1ccc([C@H]2CC(=NO)C[C@@H](c3ccc(OC)cc3)C23C(=O)[N-]C(=O)NC3=O)cc1 ZINC000012420583 525396685 /nfs/dbraw/zinc/39/66/85/525396685.db2.gz CZSBFAKQNQVHNY-KDURUIRLSA-N -1 1 437.452 2.548 40 30 IFEBMM C=CCOc1cc(Br)c(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OCC ZINC000408916695 556890461 /nfs/dbraw/zinc/89/04/61/556890461.db2.gz GGMSHRNTEWGEOA-YRNVUSSQSA-N -1 1 425.304 2.669 40 30 IFEBMM C#CCOc1c(I)cc(C=C2SC(=S)[N-]C2=O)cc1OC ZINC000409339814 557067506 /nfs/dbraw/zinc/06/75/06/557067506.db2.gz YWRWVNWFVIKMJU-XFFZJAGNSA-N -1 1 431.276 2.801 40 30 IFEBMM C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c1 ZINC000408693281 556093489 /nfs/dbraw/zinc/09/34/89/556093489.db2.gz MJMJLMCOISNWAU-UHFFFAOYSA-N -1 1 432.498 2.533 40 30 IFEBMM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc(N3CCN(CCO)CC3)cc2)c1 ZINC000000910151 556745083 /nfs/dbraw/zinc/74/50/83/556745083.db2.gz PVLBBISXKWOCSK-FYJGNVAPSA-N -1 1 449.305 2.928 40 30 IFEBMM C=CCN1C(=O)/C(=C/c2ccc(OCC)c(I)c2)C(=O)[N-]C1=S ZINC000408902563 556885190 /nfs/dbraw/zinc/88/51/90/556885190.db2.gz KAVMZZSRNAYAEL-DHZHZOJOSA-N -1 1 442.278 2.503 40 30 IFEBMM COC(=O)C(=O)C(C(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl)=C([O-])C=C(C)C ZINC000103013776 557311861 /nfs/dbraw/zinc/31/18/61/557311861.db2.gz OOJRIZLLJVNKSY-ZDUSSCGKSA-N -1 1 433.766 2.760 40 30 IFEBMM COC(=O)C([O-])=C(C(=O)C=C(C)C)C(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000103013776 557311865 /nfs/dbraw/zinc/31/18/65/557311865.db2.gz OOJRIZLLJVNKSY-ZDUSSCGKSA-N -1 1 433.766 2.760 40 30 IFEBMM O=C([O-])c1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408740814 556212940 /nfs/dbraw/zinc/21/29/40/556212940.db2.gz IFLHQGSVWYUDHX-IEEVUCOHSA-N -1 1 446.282 2.914 40 30 IFEBMM C=CCOc1c(Br)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OCC ZINC000408917669 556888957 /nfs/dbraw/zinc/88/89/57/556888957.db2.gz ZPGOUBDWVUDONS-YRNVUSSQSA-N -1 1 425.304 2.669 40 30 IFEBMM O=C([O-])c1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408740816 556212995 /nfs/dbraw/zinc/21/29/95/556212995.db2.gz IFLHQGSVWYUDHX-UMXKZIAQSA-N -1 1 446.282 2.914 40 30 IFEBMM COc1ccc(C(=O)C2C(=O)C(=O)N(CCC(=O)[O-])[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000008934875 556852697 /nfs/dbraw/zinc/85/26/97/556852697.db2.gz GRVSJZFABOQOFB-HXUWFJFHSA-N -1 1 441.436 2.765 40 30 IFEBMM COc1cc(/C=N/[O-])cc(I)c1OS(=O)(=O)c1ccccc1 ZINC000409065029 556941106 /nfs/dbraw/zinc/94/11/06/556941106.db2.gz GSHKTYSPEBENCT-CXUHLZMHSA-N -1 1 433.223 2.876 40 30 IFEBMM C=CCN1C(=O)N/C(=C\c2cc(Br)cc(I)c2[O-])C1=O ZINC000409127279 556965907 /nfs/dbraw/zinc/96/59/07/556965907.db2.gz PISIMPJHLCBSNT-YHYXMXQVSA-N -1 1 449.042 2.838 40 30 IFEBMM C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c2ccccc21 ZINC000409194089 556993239 /nfs/dbraw/zinc/99/32/39/556993239.db2.gz NPQATKQCTPZHJU-LDADJPATSA-N -1 1 429.457 2.804 40 30 IFEBMM N#CCCn1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)c(-c2ccc(Cl)cc2)n1 ZINC000012558439 526465825 /nfs/dbraw/zinc/46/58/25/526465825.db2.gz MCXJONHUKLMUGB-SCDDIDHTSA-N -1 1 430.877 2.513 40 30 IFEBMM O=C([O-])c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408740092 556211782 /nfs/dbraw/zinc/21/17/82/556211782.db2.gz DFLOWFQXZCLEHS-UMXKZIAQSA-N -1 1 446.282 2.914 40 30 IFEBMM C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(OC)c1O ZINC000409193397 556992755 /nfs/dbraw/zinc/99/27/55/556992755.db2.gz JVBCYEYMFPRIKY-MHWRWJLKSA-N -1 1 438.461 2.659 40 30 IFEBMM C=CCN1C(=O)C(=Cc2cc(I)c(O)c(OC)c2)C(=O)[N-]C1=S ZINC000034138234 557811081 /nfs/dbraw/zinc/81/10/81/557811081.db2.gz MSZBKRAPNJJVFX-WEVVVXLNSA-N -1 1 444.250 2.658 40 30 IFEBMM COc1ccc([C@@H]2CC(=NO)C[C@@H](c3ccc(OC)cc3)C23C(=O)[N-]C(=O)NC3=O)cc1 ZINC000008893038 569292040 /nfs/dbraw/zinc/29/20/40/569292040.db2.gz CZSBFAKQNQVHNY-OALUTQOASA-N -1 1 437.452 2.548 40 30 IFEBMM COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCN(C)C)cc1 ZINC000020310226 569360126 /nfs/dbraw/zinc/36/01/26/569360126.db2.gz WIYJHRZBFYSQOB-FQEVSTJZSA-N -1 1 426.469 2.549 40 30 IFEBMM COc1cc(/C=N/[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc(Br)c1OC ZINC000034701116 555506965 /nfs/dbraw/zinc/50/69/65/555506965.db2.gz JKDBYJJUBQHZQC-RQZCQDPDSA-N -1 1 444.263 2.687 40 30 IFEBMM COc1cc(C=NNc2nc(C)cc(=O)[n-]2)ccc1OS(=O)(=O)c1cc(C)ccc1C ZINC000014361281 568893229 /nfs/dbraw/zinc/89/32/29/568893229.db2.gz SCOGQZWZIPCXHQ-WSDLNYQXSA-N -1 1 442.497 2.917 40 30 IFEBMM