smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1cc(Br)ccc1[O-])[NH2+][C@@]2(C)C(=O)[O-] ZINC000012420017 520562536 /nfs/dbraw/zinc/56/25/36/520562536.db2.gz ZFHYRRQDRMRWQZ-UYAYXHRUSA-N -1 1 425.279 2.044 40 10 IECBMM COc1cccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c1OCC(=O)Nc1ccc(C)cc1 ZINC000408911638 556888531 /nfs/dbraw/zinc/88/85/31/556888531.db2.gz AORUFNZSIKUROC-LFIBNONCSA-N -1 1 439.493 2.278 40 10 IECBMM CN1CCN(c2ccc([N+](=O)[O-])cc2/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)CC1 ZINC000409006239 556916000 /nfs/dbraw/zinc/91/60/00/556916000.db2.gz ZKJRPXCZTQXGRP-NBVRZTHBSA-N -1 1 435.440 2.013 40 10 IECBMM O=C(COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)NC1=O)Nc1ccccc1 ZINC000409044030 556930056 /nfs/dbraw/zinc/93/00/56/556930056.db2.gz ALYCSJBSVKTOLZ-UHFFFAOYSA-N -1 1 444.241 2.216 40 10 IECBMM O=C(COc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)NC1=O)Nc1ccccc1 ZINC000409044030 556930058 /nfs/dbraw/zinc/93/00/58/556930058.db2.gz ALYCSJBSVKTOLZ-UHFFFAOYSA-N -1 1 444.241 2.216 40 10 IECBMM COc1ccc(N2C(=O)/C(=C/c3ccccc3O[C@H](C)C(=O)[O-])C(=O)NC2=S)cc1 ZINC000409188720 556988625 /nfs/dbraw/zinc/98/86/25/556988625.db2.gz FPABVSVQSHSODQ-PILJQMSFSA-N -1 1 426.450 2.378 40 10 IECBMM COc1ccccc1NC(=O)COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Cl ZINC000409375696 557087406 /nfs/dbraw/zinc/08/74/06/557087406.db2.gz OBDBCMNZVDTVSD-UHFFFAOYSA-N -1 1 445.884 2.280 40 10 IECBMM O=C(COc1ccc(/C=C2/SC(=S)[N-]C2=O)cc1Br)N1CCOCC1 ZINC000409375252 557090871 /nfs/dbraw/zinc/09/08/71/557090871.db2.gz HVOBNZNXPJIGJA-MDWZMJQESA-N -1 1 443.344 2.176 40 10 IECBMM C[C@]1(C(=O)[O-])[NH2+][C@@H](c2cc(Br)ccc2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000004134346 557531136 /nfs/dbraw/zinc/53/11/36/557531136.db2.gz OUEZGDPEORRHDL-ULMVMLMRSA-N -1 1 445.269 2.448 40 10 IECBMM COc1cccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c1OCC(=O)Nc1ccc(F)cc1 ZINC000408915581 556890294 /nfs/dbraw/zinc/89/02/94/556890294.db2.gz YECWESZKCJZRFO-XNTDXEJSSA-N -1 1 443.456 2.108 40 10 IECBMM CCOc1cc(/C=C2\C(=O)NC(=O)N(CCc3ccccc3)C2=O)ccc1OCC(=O)[O-] ZINC000015931132 556985811 /nfs/dbraw/zinc/98/58/11/556985811.db2.gz ARKJDBSSXXKJDT-SFQUDFHCSA-N -1 1 438.436 2.253 40 10 IECBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 ZINC000409224431 557018033 /nfs/dbraw/zinc/01/80/33/557018033.db2.gz LJQBWTFEFFHGQO-UHFFFAOYSA-N -1 1 443.843 2.424 40 10 IECBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 ZINC000409224431 557018036 /nfs/dbraw/zinc/01/80/36/557018036.db2.gz LJQBWTFEFFHGQO-UHFFFAOYSA-N -1 1 443.843 2.424 40 10 IECBMM COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000059437400 557820988 /nfs/dbraw/zinc/82/09/88/557820988.db2.gz BAWYRDXJZQVPDQ-UHFFFAOYSA-N -1 1 430.800 2.375 40 10 IECBMM Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=O)[N-]C(=S)NC3=O)cc2)cc1[N+](=O)[O-] ZINC000002807550 555827003 /nfs/dbraw/zinc/82/70/03/555827003.db2.gz WOFBTTSQZCXBFM-UHFFFAOYSA-N -1 1 447.450 2.426 40 10 IECBMM Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)[N-]C(=S)NC3=O)cc2)cc1[N+](=O)[O-] ZINC000002807550 555827005 /nfs/dbraw/zinc/82/70/05/555827005.db2.gz WOFBTTSQZCXBFM-UHFFFAOYSA-N -1 1 447.450 2.426 40 10 IECBMM Cc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2)cc1[N+](=O)[O-] ZINC000002807550 555827007 /nfs/dbraw/zinc/82/70/07/555827007.db2.gz WOFBTTSQZCXBFM-UHFFFAOYSA-N -1 1 447.450 2.426 40 10 IECBMM COc1cc(OC)c(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(OC)c1 ZINC000409189141 556990471 /nfs/dbraw/zinc/99/04/71/556990471.db2.gz IYFTWVGDQABGCK-XNTDXEJSSA-N -1 1 442.449 2.242 40 10 IECBMM CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](C)(C(=O)[O-])[NH2+][C@@H]2c1cc(Br)ccc1[O-] ZINC000100166672 568842939 /nfs/dbraw/zinc/84/29/39/568842939.db2.gz ZFHYRRQDRMRWQZ-KYZVSKTDSA-N -1 1 425.279 2.044 40 10 IECBMM O=C([O-])COc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1Br ZINC000408692729 556096240 /nfs/dbraw/zinc/09/62/40/556096240.db2.gz TWIBNYUDHPHLQS-KPKJPENVSA-N -1 1 437.246 2.317 40 10 IECBMM COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408724314 556152141 /nfs/dbraw/zinc/15/21/41/556152141.db2.gz AWVYYQASMLAHDN-UHFFFAOYSA-N -1 1 444.381 2.218 40 10 IECBMM CCOc1ccc(NC(=O)COc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2)cc1 ZINC000408760715 556687472 /nfs/dbraw/zinc/68/74/72/556687472.db2.gz DUBYNSNLSBKUAL-UHFFFAOYSA-N -1 1 425.466 2.017 40 10 IECBMM COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(OC)c1OC ZINC000409195112 556993688 /nfs/dbraw/zinc/99/36/88/556993688.db2.gz TWOSVVBMFNVADS-RIYZIHGNSA-N -1 1 442.449 2.242 40 10 IECBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1C ZINC000409267570 557039676 /nfs/dbraw/zinc/03/96/76/557039676.db2.gz OAYDKCPFWCHHHE-UHFFFAOYSA-N -1 1 443.843 2.424 40 10 IECBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1C ZINC000409267570 557039679 /nfs/dbraw/zinc/03/96/79/557039679.db2.gz OAYDKCPFWCHHHE-UHFFFAOYSA-N -1 1 443.843 2.424 40 10 IECBMM Cc1ccc2[nH]c(=O)c(C=C3C(=O)NN=C3c3c([O-])c4ccccc4n(C)c3=O)c(O)c2c1 ZINC000100260889 557255992 /nfs/dbraw/zinc/25/59/92/557255992.db2.gz LYSHFAVMQMSYNV-UVTDQMKNSA-N -1 1 442.431 2.017 40 10 IECBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC(=O)Nc1ccccc1F ZINC000107936917 569251750 /nfs/dbraw/zinc/25/17/50/569251750.db2.gz VKDAHDZZMIWHOU-UHFFFAOYSA-N -1 1 443.456 2.156 40 10 IECBMM CC(=O)Oc1c(Br)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Br ZINC000408760007 556686978 /nfs/dbraw/zinc/68/69/78/556686978.db2.gz PVVGJHOWYSLGAI-UHFFFAOYSA-N -1 1 448.092 2.051 40 10 IECBMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408917275 556888977 /nfs/dbraw/zinc/88/89/77/556888977.db2.gz QFBDUXRAUUYEFF-OQLLNIDSSA-N -1 1 427.438 2.439 40 10 IECBMM COc1cc(OC)c(OC)cc1/C=C1\C(=O)NC(=S)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000409189446 556995831 /nfs/dbraw/zinc/99/58/31/556995831.db2.gz GPTPMEMSZFQSKY-RIYZIHGNSA-N -1 1 442.449 2.242 40 10 IECBMM COc1cccc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409223926 557017892 /nfs/dbraw/zinc/01/78/92/557017892.db2.gz GRJDKORIYZYXQY-PKVLTRFUSA-N -1 1 426.450 2.378 40 10 IECBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1C ZINC000409250411 557030475 /nfs/dbraw/zinc/03/04/75/557030475.db2.gz LFOUKCWMORFPHO-UHFFFAOYSA-N -1 1 439.493 2.244 40 10 IECBMM COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)[N-]C(=O)NC3=O)cc2Cl)cc1 ZINC000409370115 557089297 /nfs/dbraw/zinc/08/92/97/557089297.db2.gz LJEBYEVVKRIQRP-UHFFFAOYSA-N -1 1 429.816 2.116 40 10 IECBMM COc1ccc(NC(=O)COc2ccc(/C=C3\C(=O)[N-]C(=O)NC3=O)cc2Cl)cc1 ZINC000409370115 557089300 /nfs/dbraw/zinc/08/93/00/557089300.db2.gz LJEBYEVVKRIQRP-UHFFFAOYSA-N -1 1 429.816 2.116 40 10 IECBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000059498620 557826467 /nfs/dbraw/zinc/82/64/67/557826467.db2.gz VNZWIFUQOIEJHG-UHFFFAOYSA-N -1 1 444.381 2.218 40 10 IECBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 ZINC000108922697 569253165 /nfs/dbraw/zinc/25/31/65/569253165.db2.gz RJYFFFUKCBHNTI-UHFFFAOYSA-N -1 1 447.806 2.255 40 10 IECBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 ZINC000108922697 569253167 /nfs/dbraw/zinc/25/31/67/569253167.db2.gz RJYFFFUKCBHNTI-UHFFFAOYSA-N -1 1 447.806 2.255 40 10 IECBMM CCOc1cc2c(cc1/C=C1/C(=O)NC(=S)N(c3cccc(C(=O)[O-])c3)C1=O)OCO2 ZINC000009324323 132313847 /nfs/dbraw/zinc/31/38/47/132313847.db2.gz KWODEZAUSHJCSD-AUWJEWJLSA-N -1 1 440.433 2.344 40 10 IECBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000408764322 556829511 /nfs/dbraw/zinc/82/95/11/556829511.db2.gz MEMFGDUOEODAML-UHFFFAOYSA-N -1 1 446.506 2.076 40 10 IECBMM COc1ccc(OC)c(COc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2OC)c1 ZINC000408988597 556910586 /nfs/dbraw/zinc/91/05/86/556910586.db2.gz IMJHRRXVYAESOE-UHFFFAOYSA-N -1 1 428.466 2.206 40 10 IECBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1C ZINC000409265794 557039161 /nfs/dbraw/zinc/03/91/61/557039161.db2.gz PGEGWWFTTUUPEQ-UHFFFAOYSA-N -1 1 439.493 2.244 40 10 IECBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000113833687 557307207 /nfs/dbraw/zinc/30/72/07/557307207.db2.gz OYDVOQWYQYZFKK-UHFFFAOYSA-N -1 1 427.438 2.487 40 10 IECBMM CN1CCN(c2ccc([N+](=O)[O-])cc2/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)CC1 ZINC000409103748 556952138 /nfs/dbraw/zinc/95/21/38/556952138.db2.gz FLTJSLRWUIAHBZ-RVDMUPIBSA-N -1 1 436.515 2.023 40 10 IECBMM CN1C(=O)/C(=C\c2cn(CC(=O)NCc3ccccc3)c3ccccc23)C(=O)[N-]C1=S ZINC000409145880 556976908 /nfs/dbraw/zinc/97/69/08/556976908.db2.gz PCIVXRNMJINAKR-WQRHYEAKSA-N -1 1 432.505 2.214 40 10 IECBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OC(=O)c1ccccc1 ZINC000408897308 556883132 /nfs/dbraw/zinc/88/31/32/556883132.db2.gz RIPFTWWFVKDVDJ-UHFFFAOYSA-N -1 1 445.225 2.426 40 10 IECBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OC(=O)c1ccccc1 ZINC000408897308 556883133 /nfs/dbraw/zinc/88/31/33/556883133.db2.gz RIPFTWWFVKDVDJ-UHFFFAOYSA-N -1 1 445.225 2.426 40 10 IECBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409006082 556916114 /nfs/dbraw/zinc/91/61/14/556916114.db2.gz HOEZEBFBKGRNAZ-UHFFFAOYSA-N -1 1 439.493 2.326 40 10 IECBMM CCCOc1c(I)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC ZINC000096193604 557182602 /nfs/dbraw/zinc/18/26/02/557182602.db2.gz COEPVPLKZZJJJB-UHFFFAOYSA-N -1 1 446.266 2.003 40 10 IECBMM COc1cc(Br)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)[O-] ZINC000033525535 569259310 /nfs/dbraw/zinc/25/93/10/569259310.db2.gz SULSBDTYEXEEEZ-RIYZIHGNSA-N -1 1 447.241 2.383 40 10 IECBMM O=C([O-])COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(C2CCCC2)C1=O ZINC000408695156 556097423 /nfs/dbraw/zinc/09/74/23/556097423.db2.gz RAOUJGCULGSSMV-MDWZMJQESA-N -1 1 437.246 2.317 40 10 IECBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OC(=O)c1ccc(OC)cc1 ZINC000408884458 556877809 /nfs/dbraw/zinc/87/78/09/556877809.db2.gz ZITMGNWYTUCKLI-UHFFFAOYSA-N -1 1 426.450 2.227 40 10 IECBMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000408914231 556889683 /nfs/dbraw/zinc/88/96/83/556889683.db2.gz XLDYTONTWOTAHE-OQLLNIDSSA-N -1 1 427.438 2.439 40 10 IECBMM COc1ccccc1NC(=O)COc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)NC1=O ZINC000409375449 557087114 /nfs/dbraw/zinc/08/71/14/557087114.db2.gz KVXPIZYXTOMYFA-UHFFFAOYSA-N -1 1 429.816 2.116 40 10 IECBMM COc1ccccc1NC(=O)COc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)NC1=O ZINC000409375449 557087120 /nfs/dbraw/zinc/08/71/20/557087120.db2.gz KVXPIZYXTOMYFA-UHFFFAOYSA-N -1 1 429.816 2.116 40 10 IECBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OCC ZINC000096193603 557182559 /nfs/dbraw/zinc/18/25/59/557182559.db2.gz TWENMSOGKZTXBA-UHFFFAOYSA-N -1 1 446.266 2.003 40 10 IECBMM O=C(COc1ccc(Cl)cc1C=C1C(=O)[N-]C(=S)NC1=O)Nc1ccc(F)cc1 ZINC000107980932 569251953 /nfs/dbraw/zinc/25/19/53/569251953.db2.gz UDZFUNDTUQJKCU-UHFFFAOYSA-N -1 1 433.848 2.411 40 10 IECBMM Cc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2Cl)cc1 ZINC000408886074 556877781 /nfs/dbraw/zinc/87/77/81/556877781.db2.gz HUHZIDQSANNVKW-UHFFFAOYSA-N -1 1 436.898 2.330 40 10 IECBMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408913737 556889452 /nfs/dbraw/zinc/88/94/52/556889452.db2.gz NJROBAMSQHDSSB-RIYZIHGNSA-N -1 1 427.438 2.439 40 10 IECBMM COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409071511 556945708 /nfs/dbraw/zinc/94/57/08/556945708.db2.gz PERMYMAZQGNGOL-UHFFFAOYSA-N -1 1 430.800 2.375 40 10 IECBMM O=C([O-])c1ccc(N2C(=O)C(=Cc3ccc(N4CCOCC4)o3)C(=O)NC2=S)cc1 ZINC000034106626 557810952 /nfs/dbraw/zinc/81/09/52/557810952.db2.gz AGALQVUDMSBVCS-RVDMUPIBSA-N -1 1 427.438 2.486 40 10 IECBMM C[C@]1(C(=O)[O-])[NH2+][C@@H](c2cc(Br)ccc2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000019848380 569330323 /nfs/dbraw/zinc/33/03/23/569330323.db2.gz OUEZGDPEORRHDL-QOIOWGMHSA-N -1 1 445.269 2.448 40 10 IECBMM CCCOc1c(I)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1OCC ZINC000408809707 556862100 /nfs/dbraw/zinc/86/21/00/556862100.db2.gz IIFGJXLHNYNXRT-UHFFFAOYSA-N -1 1 444.225 2.228 40 10 IECBMM CCCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1OCC ZINC000408809707 556862103 /nfs/dbraw/zinc/86/21/03/556862103.db2.gz IIFGJXLHNYNXRT-UHFFFAOYSA-N -1 1 444.225 2.228 40 10 IECBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 ZINC000409050114 556932550 /nfs/dbraw/zinc/93/25/50/556932550.db2.gz YYEXPRAXWVTSFB-UHFFFAOYSA-N -1 1 429.816 2.116 40 10 IECBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 ZINC000409050114 556932554 /nfs/dbraw/zinc/93/25/54/556932554.db2.gz YYEXPRAXWVTSFB-UHFFFAOYSA-N -1 1 429.816 2.116 40 10 IECBMM CN1C(=O)/C(=C\c2cn(CC(=O)NCc3cccs3)c3ccccc23)C(=O)[N-]C1=S ZINC000409142877 556975175 /nfs/dbraw/zinc/97/51/75/556975175.db2.gz DGOGGSNPYWFXPV-SXGWCWSVSA-N -1 1 438.534 2.276 40 10 IECBMM COc1ccc(N2C(=O)/C(=C/c3ccccc3O[C@@H](C)C(=O)[O-])C(=O)NC2=S)cc1 ZINC000409188719 556988664 /nfs/dbraw/zinc/98/86/64/556988664.db2.gz FPABVSVQSHSODQ-JASJWYONSA-N -1 1 426.450 2.378 40 10 IECBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000409046721 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COc1c(Br)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1Br ZINC000408911716 556888528 /nfs/dbraw/zinc/88/85/28/556888528.db2.gz CLZZOBJHMUAUHN-XVNBXDOJSA-N -1 1 434.109 2.477 40 10 IECBMM O=C(COc1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Br)Nc1ccccc1 ZINC000409040101 556929036 /nfs/dbraw/zinc/92/90/36/556929036.db2.gz FOWNCKMDTJQAAK-UHFFFAOYSA-N -1 1 444.241 2.216 40 10 IECBMM O=C(COc1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Br)Nc1ccccc1 ZINC000409040101 556929040 /nfs/dbraw/zinc/92/90/40/556929040.db2.gz FOWNCKMDTJQAAK-UHFFFAOYSA-N -1 1 444.241 2.216 40 10 IECBMM Cc1ccnc(Sc2oc(C=C3C(=O)[N-]C(=S)NC3=O)cc2Br)n1 ZINC000409270210 557042458 /nfs/dbraw/zinc/04/24/58/557042458.db2.gz GKTOIZLGOGIFMG-UHFFFAOYSA-N -1 1 425.289 2.206 40 10 IECBMM CN(CC(=O)c1ccc([O-])c(O)c1)C(=O)CN1C(=O)SC(=Cc2ccccc2)C1=O ZINC000033539590 557409386 /nfs/dbraw/zinc/40/93/86/557409386.db2.gz WUKRBVSZTXXSER-GIJQJNRQSA-N -1 1 426.450 2.475 40 10 IECBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])c(N2CCCCC2)cc1N1CCCCC1 ZINC000059419057 557823433 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O=C(CSc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1[N+](=O)[O-])Nc1ccccc1 ZINC000408987619 556910263 /nfs/dbraw/zinc/91/02/63/556910263.db2.gz BKWNVMZPZRMLFQ-UHFFFAOYSA-N -1 1 442.478 2.240 40 10 IECBMM CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1OCC(=O)[O-] ZINC000408990615 556911328 /nfs/dbraw/zinc/91/13/28/556911328.db2.gz OFSQNVFCCSOXBH-XNTDXEJSSA-N -1 1 426.450 2.380 40 10 IECBMM COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000409015582 556920735 /nfs/dbraw/zinc/92/07/35/556920735.db2.gz SOVDVIYTAHBKTL-XBUHWIKASA-N -1 1 426.450 2.378 40 10 IECBMM COc1cccc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409223928 557017875 /nfs/dbraw/zinc/01/78/75/557017875.db2.gz GRJDKORIYZYXQY-YGRGUWMTSA-N -1 1 426.450 2.378 40 10 IECBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC(=O)Nc1cc(C)ccc1C ZINC000409258088 557035379 /nfs/dbraw/zinc/03/53/79/557035379.db2.gz WITIYSMXYGMFGE-UHFFFAOYSA-N -1 1 439.493 2.244 40 10 IECBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC(=O)Nc1ccccc1Cl ZINC000409259070 557036330 /nfs/dbraw/zinc/03/63/30/557036330.db2.gz ZKQIJFNDDLUHBD-UHFFFAOYSA-N -1 1 445.884 2.280 40 10 IECBMM C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2cc(Br)ccc2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000004134345 557531188 /nfs/dbraw/zinc/53/11/88/557531188.db2.gz OUEZGDPEORRHDL-ZKNHNOBHSA-N -1 1 445.269 2.448 40 10 IECBMM Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1ccc(OCC(N)=O)cc1 ZINC000107697143 569260489 /nfs/dbraw/zinc/26/04/89/569260489.db2.gz NADOQFLYZDQHQM-BKUYFWCQSA-N -1 1 430.464 2.420 40 10 IECBMM