smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(Cc2ccc(N(C)C)cc2NS(=O)(=O)c2ccc(N)cc2)c([N-]S(=O)(=O)c2ccc(N)cc2)c1 ZINC000001593774 551685571 /nfs/dbraw/zinc/68/55/71/551685571.db2.gz IFRVCUFUYUTTBP-UHFFFAOYSA-N -1 3 594.763 4.175 40 10 KICBHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000006144426 552546416 /nfs/dbraw/zinc/54/64/16/552546416.db2.gz RYPUVJTXNMPBRA-ZRBLBEILSA-N -1 3 505.596 4.269 40 10 KICBHM COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000009009271 553199302 /nfs/dbraw/zinc/19/93/02/553199302.db2.gz LJXNRCKOTYLNFS-GSTLAZBSSA-N -1 3 509.518 4.166 40 10 KICBHM COc1ccc2c(c1)C=C[C@H]1N2[C@@H](C(C)=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000009009272 553199216 /nfs/dbraw/zinc/19/92/16/553199216.db2.gz LJXNRCKOTYLNFS-NANFOGFDSA-N -1 3 509.518 4.166 40 10 KICBHM COc1ccc2c(c1)C=C[C@H]1N2[C@@H](C(C)=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000009009274 553199228 /nfs/dbraw/zinc/19/92/28/553199228.db2.gz LJXNRCKOTYLNFS-DAMQTCOWSA-N -1 3 509.518 4.166 40 10 KICBHM CCOc1cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)cc(I)c1[O-] ZINC000009234714 553224898 /nfs/dbraw/zinc/22/48/98/553224898.db2.gz YLVOHSFOTATTBF-DHDCSXOGSA-N -1 3 500.383 4.351 40 10 KICBHM Cc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4[O-])[NH2+][C@@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@@H]3C2=O)cc1C ZINC000009450907 553265936 /nfs/dbraw/zinc/26/59/36/553265936.db2.gz MTYRNJBYRTZUPC-NHICWYPXSA-N -1 3 509.562 4.007 40 10 KICBHM Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@](Cc2c[nH]c4ccccc24)(C(=O)[O-])[NH2+][C@@H]3c2ccccc2[O-])cc1C ZINC000009450912 553265951 /nfs/dbraw/zinc/26/59/51/553265951.db2.gz MTYRNJBYRTZUPC-YYZJCXNBSA-N -1 3 509.562 4.007 40 10 KICBHM Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@](Cc2c[nH]c4ccccc24)(C(=O)[O-])[NH2+][C@@H]3c2ccccc2[O-])c1 ZINC000009488716 553273080 /nfs/dbraw/zinc/27/30/80/553273080.db2.gz IIVZPOSHWDJSRJ-YYZJCXNBSA-N -1 3 509.562 4.007 40 10 KICBHM O=C([O-])[C@@]1(Cc2c[nH]c3ccccc23)[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 ZINC000013556376 553471145 /nfs/dbraw/zinc/47/11/45/553471145.db2.gz RGTNXIYIQXCACV-KVOKEACQSA-N -1 3 515.953 4.043 40 10 KICBHM Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](c4ccccc4[O-])[NH2+][C@@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@@H]3C2=O)c1 ZINC000013556975 553471353 /nfs/dbraw/zinc/47/13/53/553471353.db2.gz IIVZPOSHWDJSRJ-NHICWYPXSA-N -1 3 509.562 4.007 40 10 KICBHM COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000014414397 553517099 /nfs/dbraw/zinc/51/70/99/553517099.db2.gz NKGJQPDUCDQUHG-AQTBWJFISA-N -1 3 502.361 4.087 40 10 KICBHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(N(C)C)cc1 ZINC000018021065 553601465 /nfs/dbraw/zinc/60/14/65/553601465.db2.gz RYPUVJTXNMPBRA-VJBWXMMDSA-N -1 3 505.596 4.269 40 10 KICBHM COc1ccc(-c2[n-]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2C(C)=Nc2ccc(Cn3cnnc3)cc2)cc1 ZINC000020288895 571360616 /nfs/dbraw/zinc/36/06/16/571360616.db2.gz YPNKLZKDVZIPMS-BWAHOGKJSA-N -1 3 509.526 4.380 40 10 KICBHM Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2[O-])[NH2+][C@@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])cc1C ZINC000020546454 553670924 /nfs/dbraw/zinc/67/09/24/553670924.db2.gz MTYRNJBYRTZUPC-DZNDNOMISA-N -1 3 509.562 4.007 40 10 KICBHM Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2[O-])[NH2+][C@@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])c1 ZINC000020547402 553670866 /nfs/dbraw/zinc/67/08/66/553670866.db2.gz IIVZPOSHWDJSRJ-DZNDNOMISA-N -1 3 509.562 4.007 40 10 KICBHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3ccc(N4CCOCC4)cc3)cc2Cl)cc1 ZINC000022519909 553743939 /nfs/dbraw/zinc/74/39/39/553743939.db2.gz KMOOFFIPFHETFT-UHFFFAOYSA-N -1 3 500.020 4.216 40 10 KICBHM CCOC(=O)c1c(C)n(Cc2ccccc2)c2cc(Br)c([O-])c(CN3CCN(C)CC3)c21 ZINC000023375533 553774781 /nfs/dbraw/zinc/77/47/81/553774781.db2.gz DFIFHOGOGKHDPV-UHFFFAOYSA-N -1 3 500.437 4.390 40 10 KICBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C/c3ccc(SCCO)c([N+](=O)[O-])c3)SC2=S)c(Cl)c1 ZINC000032124904 553865971 /nfs/dbraw/zinc/86/59/71/553865971.db2.gz KQUPMSKLFLXFCT-YVLHZVERSA-N -1 3 510.018 4.187 40 10 KICBHM COc1ccc(N2CCN(C(=O)[C@@H](Cc3ccccc3)[N-]S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 ZINC000059929279 554477814 /nfs/dbraw/zinc/47/78/14/554477814.db2.gz UEKKKWBUZZKWCW-XMMPIXPASA-N -1 3 548.492 4.240 40 10 KICBHM COc1ccc(N2CCN(C(=O)[C@H](Cc3ccccc3)[N-]S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 ZINC000059929282 554477832 /nfs/dbraw/zinc/47/78/32/554477832.db2.gz UEKKKWBUZZKWCW-DEOSSOPVSA-N -1 3 548.492 4.240 40 10 KICBHM CCOC(=O)C=c1[n-]n(-c2ccccc2)c(=O)/c1=c1/sc(=C2C=Cc3ccccc3N2CC)c(=O)n1-c1ccccc1 ZINC000100501664 554406043 /nfs/dbraw/zinc/40/60/43/554406043.db2.gz UFJQQGSOIUMAPG-AQENTWCGSA-N -1 3 576.678 4.067 40 10 KICBHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(N(C)C)cc1 ZINC000100885071 554508340 /nfs/dbraw/zinc/50/83/40/554508340.db2.gz RYPUVJTXNMPBRA-VABKMULXSA-N -1 3 505.596 4.269 40 10 KICBHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000100885074 554508428 /nfs/dbraw/zinc/50/84/28/554508428.db2.gz RYPUVJTXNMPBRA-ZLNRFVROSA-N -1 3 505.596 4.269 40 10 KICBHM O=C1C2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3[O-])[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000102732186 555024050 /nfs/dbraw/zinc/02/40/50/555024050.db2.gz SEKXHFOHRWWZLY-ACRUOGEOSA-N -1 3 510.300 4.114 40 10 KICBHM O=C1C2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3[O-])[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000102732192 555024061 /nfs/dbraw/zinc/02/40/61/555024061.db2.gz SEKXHFOHRWWZLY-HKBOAZHASA-N -1 3 510.300 4.114 40 10 KICBHM Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4[O-])[NH2+][C@@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1C ZINC000102778982 555064809 /nfs/dbraw/zinc/06/48/09/555064809.db2.gz MTYRNJBYRTZUPC-JPPUBGEISA-N -1 3 509.562 4.007 40 10 KICBHM Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4[O-])[NH2+][C@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1C ZINC000102778987 555064878 /nfs/dbraw/zinc/06/48/78/555064878.db2.gz MTYRNJBYRTZUPC-HNRABGRISA-N -1 3 509.562 4.007 40 10 KICBHM O=C([O-])[C@@]1(Cc2c[nH]c3ccccc23)[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 ZINC000102780383 555065801 /nfs/dbraw/zinc/06/58/01/555065801.db2.gz RGTNXIYIQXCACV-PVIBPIFHSA-N -1 3 515.953 4.043 40 10 KICBHM O=C([O-])[C@@]1(Cc2c[nH]c3ccccc23)[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 ZINC000102780385 555065866 /nfs/dbraw/zinc/06/58/66/555065866.db2.gz RGTNXIYIQXCACV-UKWMHNODSA-N -1 3 515.953 4.043 40 10 KICBHM O=C([O-])[C@@]1(Cc2c[nH]c3ccccc23)[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 ZINC000102780387 555065757 /nfs/dbraw/zinc/06/57/57/555065757.db2.gz RGTNXIYIQXCACV-MUCKBHKGSA-N -1 3 515.953 4.043 40 10 KICBHM Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@](Cc2c[nH]c4ccccc24)(C(=O)[O-])[NH2+][C@@H]3c2ccccc2[O-])c1 ZINC000102781210 555065989 /nfs/dbraw/zinc/06/59/89/555065989.db2.gz IIVZPOSHWDJSRJ-PYOQLBSMSA-N -1 3 509.562 4.007 40 10 KICBHM Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2[O-])[NH2+][C@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])c1 ZINC000102781214 555065967 /nfs/dbraw/zinc/06/59/67/555065967.db2.gz IIVZPOSHWDJSRJ-MMGVRFDJSA-N -1 3 509.562 4.007 40 10 KICBHM Cc1cc(C)cc(N2C(=O)[C@H]3[C@@H](c4ccccc4[O-])[NH2+][C@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)c1 ZINC000102781216 555065964 /nfs/dbraw/zinc/06/59/64/555065964.db2.gz IIVZPOSHWDJSRJ-JALVRWGXSA-N -1 3 509.562 4.007 40 10 KICBHM Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](c4ccccc4[O-])[NH2+][C@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)c1 ZINC000102781218 555066034 /nfs/dbraw/zinc/06/60/34/555066034.db2.gz IIVZPOSHWDJSRJ-HNRABGRISA-N -1 3 509.562 4.007 40 10 KICBHM O=C([O-])[C@@]1(Cc2c[nH]c3ccccc23)[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21 ZINC000102782392 555066634 /nfs/dbraw/zinc/06/66/34/555066634.db2.gz YHCPPBZNPZUVIH-PVIBPIFHSA-N -1 3 560.404 4.152 40 10 KICBHM O=C([O-])[C@@]1(Cc2c[nH]c3ccccc23)[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21 ZINC000102782395 555066613 /nfs/dbraw/zinc/06/66/13/555066613.db2.gz YHCPPBZNPZUVIH-UKWMHNODSA-N -1 3 560.404 4.152 40 10 KICBHM O=C([O-])[C@@]1(Cc2c[nH]c3ccccc23)[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21 ZINC000102782397 555066639 /nfs/dbraw/zinc/06/66/39/555066639.db2.gz YHCPPBZNPZUVIH-MUCKBHKGSA-N -1 3 560.404 4.152 40 10 KICBHM O=C([O-])[C@@]1(Cc2c[nH]c3ccccc23)[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21 ZINC000102782400 555066643 /nfs/dbraw/zinc/06/66/43/555066643.db2.gz YHCPPBZNPZUVIH-KVOKEACQSA-N -1 3 560.404 4.152 40 10 KICBHM O=C(NC(=S)[N-]c1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000105306579 571394091 /nfs/dbraw/zinc/39/40/91/571394091.db2.gz MCCLPYRJPIJRSA-UHFFFAOYSA-N -1 3 524.986 4.443 40 10 KICBHM O=C(NC(=S)[N-]c1ccc(Cl)cc1C(=O)c1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000112234705 571434539 /nfs/dbraw/zinc/43/45/39/571434539.db2.gz ALZIYBVERVBBPY-UHFFFAOYSA-N -1 3 524.986 4.443 40 10 KICBHM O=C([N-]N1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3Br)C2=O)SC1=S)c1ccccc1Br ZINC000150401057 571478118 /nfs/dbraw/zinc/47/81/18/571478118.db2.gz SDOFWSZVGXJQIR-BUHFOSPRSA-N -1 3 658.400 4.134 40 10 KICBHM COc1ccc(N2CCN(C(=O)c3ccc([N-]S(=O)(=O)c4ccc(C)cc4)c(Cl)c3)CC2)cc1 ZINC000216472251 571596527 /nfs/dbraw/zinc/59/65/27/571596527.db2.gz ZGWKYXSGJBAKMB-UHFFFAOYSA-N -1 3 500.020 4.420 40 10 KICBHM C[C@@H]1CCCN(c2ccc(C[N-]S(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)cc2)C1 ZINC000223913942 571574215 /nfs/dbraw/zinc/57/42/15/571574215.db2.gz ZYNAGFOOGPSIBK-OAHLLOKOSA-N -1 3 506.053 4.159 40 10 KICBHM C[C@H]1CCCN(c2ccc(C[N-]S(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)cc2)C1 ZINC000223914000 571574281 /nfs/dbraw/zinc/57/42/81/571574281.db2.gz ZYNAGFOOGPSIBK-HNNXBMFYSA-N -1 3 506.053 4.159 40 10 KICBHM C[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(N2CCCCC2)cc1 ZINC000224406323 571539379 /nfs/dbraw/zinc/53/93/79/571539379.db2.gz UHDXOPGMSRVMJZ-OAHLLOKOSA-N -1 3 506.053 4.474 40 10 KICBHM C[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(N2CCCCC2)cc1 ZINC000224406373 571539392 /nfs/dbraw/zinc/53/93/92/571539392.db2.gz UHDXOPGMSRVMJZ-HNNXBMFYSA-N -1 3 506.053 4.474 40 10 KICBHM C[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(N2CCCCC2)cc1 ZINC000224708431 571607445 /nfs/dbraw/zinc/60/74/45/571607445.db2.gz FPRLBOIDLQYSCG-OAHLLOKOSA-N -1 3 506.053 4.474 40 10 KICBHM C[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(N2CCCCC2)cc1 ZINC000224708472 571607416 /nfs/dbraw/zinc/60/74/16/571607416.db2.gz FPRLBOIDLQYSCG-HNNXBMFYSA-N -1 3 506.053 4.474 40 10 KICBHM COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccccn3)c2C)ccc1[N-]S(C)(=O)=O ZINC000225419091 571786219 /nfs/dbraw/zinc/78/62/19/571786219.db2.gz DPGWXCFJQNMBQR-UIOOFZCWSA-N -1 3 548.694 4.441 40 10 KICBHM COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccccn3)c2C)ccc1[N-]S(C)(=O)=O ZINC000225419135 571786149 /nfs/dbraw/zinc/78/61/49/571786149.db2.gz DPGWXCFJQNMBQR-FTJBHMTQSA-N -1 3 548.694 4.441 40 10 KICBHM COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccn3)c2C)ccc1[N-]S(C)(=O)=O ZINC000225419178 571786327 /nfs/dbraw/zinc/78/63/27/571786327.db2.gz DPGWXCFJQNMBQR-IZZNHLLZSA-N -1 3 548.694 4.441 40 10 KICBHM COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccn3)c2C)ccc1[N-]S(C)(=O)=O ZINC000225419217 571786906 /nfs/dbraw/zinc/78/69/06/571786906.db2.gz DPGWXCFJQNMBQR-CLJLJLNGSA-N -1 3 548.694 4.441 40 10 KICBHM C[C@@H]1CCCN(c2ccc(C[N-]S(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)cc2)C1 ZINC000225664445 572008822 /nfs/dbraw/zinc/00/88/22/572008822.db2.gz WBHYNERPBNOWHV-OAHLLOKOSA-N -1 3 506.053 4.159 40 10 KICBHM C[C@H]1CCCN(c2ccc(C[N-]S(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)cc2)C1 ZINC000225664473 572008701 /nfs/dbraw/zinc/00/87/01/572008701.db2.gz WBHYNERPBNOWHV-HNNXBMFYSA-N -1 3 506.053 4.159 40 10 KICBHM CCN(CC)c1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 ZINC000225779678 572066966 /nfs/dbraw/zinc/06/69/66/572066966.db2.gz YMYDTZZVPGHHSV-UHFFFAOYSA-N -1 3 514.460 4.422 40 10 KICBHM C[NH2+]Cc1c([O-])c2c3c4c(C)c([O-])c2c(O)c1NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](OC)C=CO[C@@](C)(O4)C3=O ZINC000263606026 572129787 /nfs/dbraw/zinc/12/97/87/572129787.db2.gz QKOQHNFJQIUIDQ-BJJRCQDQSA-N -1 3 740.847 4.474 40 10 KICBHM C[NH2+]Cc1c([O-])c2c3c4c(C)c([O-])c2c(O)c1NC(=O)C(C)=CC=C[C@@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](OC)C=CO[C@@](C)(O4)C3=O ZINC000263606027 572129753 /nfs/dbraw/zinc/12/97/53/572129753.db2.gz QKOQHNFJQIUIDQ-GITPODECSA-N -1 3 740.847 4.474 40 10 KICBHM C[NH2+]Cc1c([O-])c2c3c4c(C)c([O-])c2c(O)c1NC(=O)C(C)=CC=C[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](OC)C=CO[C@@](C)(O4)C3=O ZINC000263606028 572129766 /nfs/dbraw/zinc/12/97/66/572129766.db2.gz QKOQHNFJQIUIDQ-PVGMRMIVSA-N -1 3 740.847 4.474 40 10 KICBHM C[NH2+]Cc1c([O-])c2c3c4c(C)c([O-])c2c(O)c1NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](OC)C=CO[C@@](C)(O4)C3=O ZINC000263606029 572129827 /nfs/dbraw/zinc/12/98/27/572129827.db2.gz QKOQHNFJQIUIDQ-SRGIWPKXSA-N -1 3 740.847 4.474 40 10 KICBHM CCN(CC)c1cc2[nH]c(=O)[nH]c2cc1N=Cc1c(C)[n-]n(-c2ccc(I)cc2)c1=O ZINC000408526759 572158147 /nfs/dbraw/zinc/15/81/47/572158147.db2.gz CIBPIRPHULLLRD-VBKFSLOCSA-N -1 3 530.370 4.438 40 10 KICBHM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cc2c(cc1N1CCN(c3ccccc3)CC1)n(C)c(=O)n2C ZINC000408526921 572158871 /nfs/dbraw/zinc/15/88/71/572158871.db2.gz CRLKUTXEIQXSAJ-CLCOLTQESA-N -1 3 539.615 4.061 40 10 KICBHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408527500 572160191 /nfs/dbraw/zinc/16/01/91/572160191.db2.gz ATQBJEDHLVHWDP-IUXPMGMMSA-N -1 3 598.331 4.405 40 10 KICBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Br)c2)S1 ZINC000408529404 572168073 /nfs/dbraw/zinc/16/80/73/572168073.db2.gz HSJZPXKKZOGDES-MFOYZWKCSA-N -1 3 508.781 4.226 40 10 KICBHM Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCCC1 ZINC000408530615 572172440 /nfs/dbraw/zinc/17/24/40/572172440.db2.gz MJAWGYVZZGYVEJ-VBKFSLOCSA-N -1 3 528.354 4.192 40 10 KICBHM Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C ZINC000408531442 572176072 /nfs/dbraw/zinc/17/60/72/572176072.db2.gz KNDLJHKMUNPLJT-CYVLTUHYSA-N -1 3 570.435 4.190 40 10 KICBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000408531698 572176945 /nfs/dbraw/zinc/17/69/45/572176945.db2.gz QAJKWSNEUDQNCQ-LSCVHKIXSA-N -1 3 599.834 4.386 40 10 KICBHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Br)c1OCC(=O)Nc1cccc(C)c1 ZINC000408531815 572177527 /nfs/dbraw/zinc/17/75/27/572177527.db2.gz RMVUBKOVVGMHDR-ODLFYWEKSA-N -1 3 532.416 4.280 40 10 KICBHM Cc1[n-]n(-c2cc(Cl)ccc2Cl)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCN(C)CC1 ZINC000408532169 572178740 /nfs/dbraw/zinc/17/87/40/572178740.db2.gz PVSBBBRHQOBCHR-QINSGFPZSA-N -1 3 500.390 4.046 40 10 KICBHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(I)c1OCC(=O)Nc1cccc(C)c1 ZINC000408532288 572179281 /nfs/dbraw/zinc/17/92/81/572179281.db2.gz TZGBLYWWBDGXJZ-ODLFYWEKSA-N -1 3 579.416 4.122 40 10 KICBHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1 ZINC000408532334 572179293 /nfs/dbraw/zinc/17/92/93/572179293.db2.gz UGFNQGVEKDRJIH-ZDLGFXPLSA-N -1 3 599.834 4.467 40 10 KICBHM COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408532351 572179154 /nfs/dbraw/zinc/17/91/54/572179154.db2.gz UJSBJRHKSUQYAW-APSNUPSMSA-N -1 3 584.304 4.015 40 10 KICBHM Cc1[n-]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCOCC1 ZINC000408532403 572179666 /nfs/dbraw/zinc/17/96/66/572179666.db2.gz MOAUUMKIKNAUHE-VBKFSLOCSA-N -1 3 525.407 4.203 40 10 KICBHM COc1cc(-n2[n-]c(C)c(C=Nc3cc4c(cc3N3CCCCC3)n(C)c(=O)n4C)c2=O)ccc1Cl ZINC000408532884 572181633 /nfs/dbraw/zinc/18/16/33/572181633.db2.gz RKRQMJYEMTYJPQ-SDXDJHTJSA-N -1 3 509.010 4.248 40 10 KICBHM Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C=Nc1cc2c(cc1N1CCN(c3ccccc3)CC1)n(C)c(=O)n2C ZINC000408533584 572183927 /nfs/dbraw/zinc/18/39/27/572183927.db2.gz OLBVBCUDXQBKLM-QQTULTPQSA-N -1 3 535.652 4.231 40 10 KICBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000408533624 572184073 /nfs/dbraw/zinc/18/40/73/572184073.db2.gz ZNOXNBBHZMZRKL-LSCVHKIXSA-N -1 3 508.383 4.434 40 10 KICBHM CCn1c2ccc(N=Cc3c(C)[n-]n(-c4ccc(I)cc4)c3=O)cc2n(CC)c1=O ZINC000408534170 572185248 /nfs/dbraw/zinc/18/52/48/572185248.db2.gz VDBDGKVVTAQIFD-AQTBWJFISA-N -1 3 515.355 4.166 40 10 KICBHM Cc1[n-]n(-c2ccc(Br)cc2C)c(=O)c1C=Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C ZINC000408535014 572187559 /nfs/dbraw/zinc/18/75/59/572187559.db2.gz SAHRRNCWQHFRJD-JXAWBTAJSA-N -1 3 523.435 4.267 40 10 KICBHM Cc1[n-]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCN(C)CC1 ZINC000408535607 572189162 /nfs/dbraw/zinc/18/91/62/572189162.db2.gz UAOQURJZOAJAKU-LGMDPLHJSA-N -1 3 538.450 4.118 40 10 KICBHM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C ZINC000408537072 572193349 /nfs/dbraw/zinc/19/33/49/572193349.db2.gz YZTZOGGOTUUEKX-CYVLTUHYSA-N -1 3 523.435 4.348 40 10 KICBHM CC1=NN(c2ccc(Br)cc2C)C(=O)/C1=C\NN1C(=O)c2cccc3cc([O-])cc(c32)C1=O ZINC000408537284 572193846 /nfs/dbraw/zinc/19/38/46/572193846.db2.gz ZVAAJMNIDBJCNX-ODLFYWEKSA-N -1 3 505.328 4.024 40 10 KICBHM Cc1[n-]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=Nc1cc2c(cc1N(C)C)n(C)c(=O)n2C ZINC000408539893 572203750 /nfs/dbraw/zinc/20/37/50/572203750.db2.gz ZUQBUMZNTPQFCB-VBKFSLOCSA-N -1 3 511.424 4.041 40 10 KICBHM COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3)CC2)cc1 ZINC000408560808 572247705 /nfs/dbraw/zinc/24/77/05/572247705.db2.gz QEZBQDFYKXENFP-UHFFFAOYSA-N -1 3 549.571 4.242 40 10 KICBHM COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(C)cc4)cc3Cl)CC2)cc1 ZINC000408592754 572268830 /nfs/dbraw/zinc/26/88/30/572268830.db2.gz LOOVIQOQUNYJOR-UHFFFAOYSA-N -1 3 530.046 4.185 40 10 KICBHM COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3Cl)CC2)cc1 ZINC000408593295 572269100 /nfs/dbraw/zinc/26/91/00/572269100.db2.gz PWSARRQYTLDOPU-UHFFFAOYSA-N -1 3 534.009 4.016 40 10 KICBHM COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(C)c(Cl)c4)cc3)CC2)cc1 ZINC000408610074 572275958 /nfs/dbraw/zinc/27/59/58/572275958.db2.gz UVFLFFFCAORLNP-UHFFFAOYSA-N -1 3 530.046 4.185 40 10 KICBHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccc(OC)cc4)CC3)c(Cl)c2)cc1 ZINC000408636275 572293120 /nfs/dbraw/zinc/29/31/20/572293120.db2.gz NFTULROLRBQGSY-UHFFFAOYSA-N -1 3 560.072 4.276 40 10 KICBHM COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(C)c(C)c4)cc3C)CC2)cc1 ZINC000408674875 572317618 /nfs/dbraw/zinc/31/76/18/572317618.db2.gz LJGCWMLTKRJXSD-UHFFFAOYSA-N -1 3 523.655 4.149 40 10 KICBHM COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(Cl)cc4)cc3C)CC2)cc1 ZINC000408678587 572319920 /nfs/dbraw/zinc/31/99/20/572319920.db2.gz SWRIJBAQJZFELC-UHFFFAOYSA-N -1 3 530.046 4.185 40 10 KICBHM