smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1C(=NNc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)C(=O)N(c2ccccc2)N1c1ccccc1 ZINC000001563190 551684347 /nfs/dbraw/zinc/68/43/47/551684347.db2.gz UKUNQXPPXOSKSR-UHFFFAOYSA-N -1 0 518.580 3.707 40 30 KHEBRM Cc1cc([N-]S(=O)(=O)c2ccc(NN=C3C(=O)N(c4ccccc4)N(c4ccccc4)C3=O)cc2)no1 ZINC000001563193 551684264 /nfs/dbraw/zinc/68/42/64/551684264.db2.gz RDKUKHSSOSPLLF-UHFFFAOYSA-N -1 0 516.539 3.547 40 30 KHEBRM Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N/c1cc(Cl)c([O-])c(Cl)c1 ZINC000001655561 551688059 /nfs/dbraw/zinc/68/80/59/551688059.db2.gz UTHBUHFPKRNDFO-YDZHTSKRSA-N -1 0 539.459 3.517 40 30 KHEBRM CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/c2cc(Cl)c([O-])c(Cl)c2)c(Cl)c1 ZINC000001655562 551688086 /nfs/dbraw/zinc/68/80/86/551688086.db2.gz MXUHXEFVHZRQOZ-FSJBWODESA-N -1 0 559.877 3.862 40 30 KHEBRM COc1cc([N-]S(=O)(=O)c2ccc(NC=c3c(C)c(C#N)c4nc5ccccc5n4c3=O)cc2)nc(OC)n1 ZINC000004647353 552470675 /nfs/dbraw/zinc/47/06/75/552470675.db2.gz MUHBHLOSYSQJGS-CCVNUDIWSA-N -1 0 543.565 3.732 40 30 KHEBRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccccc4)N(c4ccccc4)C3=O)cc2)n1 ZINC000005385080 552500352 /nfs/dbraw/zinc/50/03/52/552500352.db2.gz MCPHQNUQIUXVKY-RDRPBHBLSA-N -1 0 526.578 3.899 40 30 KHEBRM CCOc1ccc(NC(=O)C(C=C([O-])c2c[n+]([O-])c3ccccc3[n+]2[O-])=NOCCCc2ccccc2)cc1 ZINC000005722133 552507396 /nfs/dbraw/zinc/50/73/96/552507396.db2.gz AZLCZVMWAAIKJA-QLTSDVKISA-N -1 0 528.565 3.722 40 30 KHEBRM COC(=O)C(=O)/C(=C/NC(=S)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)C(=O)c1c(C)[nH]c2ccccc21 ZINC000005729347 552507689 /nfs/dbraw/zinc/50/76/89/552507689.db2.gz RVYGPPHZJGWXQI-QGOAFFKASA-N -1 0 583.673 3.529 40 30 KHEBRM COc1ccccc1NC(=S)N/N=C/c1ccc(-c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)o1 ZINC000006093328 552533926 /nfs/dbraw/zinc/53/39/26/552533926.db2.gz WPUUEEXPRGEKEX-CVKSISIWSA-N -1 0 508.585 3.867 40 30 KHEBRM COc1cc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Br)cc3)cc2)nc(OC)n1 ZINC000006126088 552534814 /nfs/dbraw/zinc/53/48/14/552534814.db2.gz PNGAUCNFVLKEPX-VAWYXSNFSA-N -1 0 519.377 3.866 40 30 KHEBRM CN(C)c1nc(=NN=Cc2cc(I)cc(I)c2[O-])nc(NCc2ccccc2)[nH]1 ZINC000008404069 553006395 /nfs/dbraw/zinc/00/63/95/553006395.db2.gz FSXUUJGMWZTQCS-FOKLQQMPSA-N -1 0 615.217 3.911 40 30 KHEBRM O=c1[n-][nH]c(=O)c2cccc(N=C3C(=O)N(c4ccc(Cl)cc4)C(=O)C(=O)[C@@H]3c3nc4ccccc4o3)c12 ZINC000008655804 553108581 /nfs/dbraw/zinc/10/85/81/553108581.db2.gz HUQMAAHBZYHQEZ-ZLOUITSBSA-N -1 0 527.880 3.834 40 30 KHEBRM O=c1[n-][nH]c(=O)c2cccc(N=C3C(=O)N(c4ccc(Cl)cc4)C(=O)C(=O)[C@H]3c3nc4ccccc4o3)c12 ZINC000008655806 553108550 /nfs/dbraw/zinc/10/85/50/553108550.db2.gz HUQMAAHBZYHQEZ-MOBWZSERSA-N -1 0 527.880 3.834 40 30 KHEBRM CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000008789050 553145173 /nfs/dbraw/zinc/14/51/73/553145173.db2.gz MAMQACNXCBNHTD-JECXCSDASA-N -1 0 502.652 3.867 40 30 KHEBRM CC(C)(CNC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@H](O)C(=O)[O-] ZINC000008789200 553145371 /nfs/dbraw/zinc/14/53/71/553145371.db2.gz AFJXYTWZLFQIML-UYKDAJKOSA-N -1 0 504.668 3.661 40 30 KHEBRM CSCC[C@@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000012296801 553356965 /nfs/dbraw/zinc/35/69/65/553356965.db2.gz NDTASAZCTGYCNE-HTRIJRRGSA-N -1 0 534.719 3.964 40 30 KHEBRM CSCC[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000012296802 553356964 /nfs/dbraw/zinc/35/69/64/553356964.db2.gz NDTASAZCTGYCNE-LESVVEPSSA-N -1 0 534.719 3.964 40 30 KHEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(OC)c(OC)c2OC)c([N+](=O)[O-])c1 ZINC000012529135 553385240 /nfs/dbraw/zinc/38/52/40/553385240.db2.gz IXMPUCICCVYGJT-ZVHZXABRSA-N -1 0 516.532 3.876 40 30 KHEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(N2CCOCC2)cc1 ZINC000012561845 553394753 /nfs/dbraw/zinc/39/47/53/553394753.db2.gz UCYPVHQUCMZBRJ-KOEQRZSOSA-N -1 0 511.560 3.687 40 30 KHEBRM O=C([O-])COc1ccccc1CN=Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000012562593 553394927 /nfs/dbraw/zinc/39/49/27/553394927.db2.gz KCNVWDAKJMNPQG-FSJBWODESA-N -1 0 504.908 3.958 40 30 KHEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cc(OC)c(O)c(OC)c1 ZINC000012621878 553403930 /nfs/dbraw/zinc/40/39/30/553403930.db2.gz XFJNEEYQRJYOOX-YDZHTSKRSA-N -1 0 502.505 3.573 40 30 KHEBRM CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012878059 553425091 /nfs/dbraw/zinc/42/50/91/553425091.db2.gz MAMQACNXCBNHTD-GMUIFKQTSA-N -1 0 502.652 3.867 40 30 KHEBRM CC(C)(CNC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@@H](O)C(=O)[O-] ZINC000012878622 553425073 /nfs/dbraw/zinc/42/50/73/553425073.db2.gz AFJXYTWZLFQIML-NWKPLQHUSA-N -1 0 504.668 3.661 40 30 KHEBRM CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012879937 553425243 /nfs/dbraw/zinc/42/52/43/553425243.db2.gz QLRINTQOBWHXKO-UWGJTUGRSA-N -1 0 500.636 3.718 40 30 KHEBRM CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012879944 553425234 /nfs/dbraw/zinc/42/52/34/553425234.db2.gz QLRINTQOBWHXKO-OLPKIAQBSA-N -1 0 500.636 3.718 40 30 KHEBRM CN(CCO)c1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2[N+](=O)[O-])cc1 ZINC000014360135 553513817 /nfs/dbraw/zinc/51/38/17/553513817.db2.gz GIVGPCSBISJXFG-BUVRLJJBSA-N -1 0 503.968 3.924 40 30 KHEBRM C#CCOc1c(Br)cc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000016195318 553556442 /nfs/dbraw/zinc/55/64/42/553556442.db2.gz ILUBQGACBGEPMQ-DHDCSXOGSA-N -1 0 500.261 3.885 40 30 KHEBRM C#CCOc1c(Br)cc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000016195320 553556427 /nfs/dbraw/zinc/55/64/27/553556427.db2.gz ZVWFQSSXHRXBRN-NVNXTCNLSA-N -1 0 500.261 3.885 40 30 KHEBRM O=[N+]([O-])c1ccc(Br)c([O-])c1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000016384177 553561946 /nfs/dbraw/zinc/56/19/46/553561946.db2.gz NZZIJGBQZKVITQ-LPYMAVHISA-N -1 0 505.377 3.675 40 30 KHEBRM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CSc2nc(CC)c3c(c2C#N)CCCC3)cc1 ZINC000016638863 553570561 /nfs/dbraw/zinc/57/05/61/553570561.db2.gz PALWWNIFOILJRM-UHFFFAOYSA-N -1 0 529.688 3.913 40 30 KHEBRM CCOc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c(Br)cc1OCC(=O)[O-] ZINC000016688173 553572925 /nfs/dbraw/zinc/57/29/25/553572925.db2.gz LGAUFGKSRXIAKW-NRFANRHFSA-N -1 0 505.390 3.830 40 30 KHEBRM CCOc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c(Br)cc1OCC(=O)[O-] ZINC000016688174 553572816 /nfs/dbraw/zinc/57/28/16/553572816.db2.gz LGAUFGKSRXIAKW-OAQYLSRUSA-N -1 0 505.390 3.830 40 30 KHEBRM CCOC(=O)C(=CNC(=S)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)C(=O)c1ccccc1 ZINC000016958395 553585411 /nfs/dbraw/zinc/58/54/11/553585411.db2.gz DLXAPOPTPPWGIB-CAPFRKAQSA-N -1 0 510.597 3.910 40 30 KHEBRM CC(=O)/C(=C\NC(=S)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)C(=O)Nc1ccccc1C ZINC000017222335 553590967 /nfs/dbraw/zinc/59/09/67/553590967.db2.gz NXMMTFTZGRYIOL-QGOAFFKASA-N -1 0 515.642 3.650 40 30 KHEBRM COc1ccccc1CN/N=C/c1cc(I)c([O-])c(I)c1 ZINC000020761291 553695908 /nfs/dbraw/zinc/69/59/08/553695908.db2.gz FRRUHMWYRDOUIS-QGMBQPNBSA-N -1 0 508.097 3.734 40 30 KHEBRM COc1ccc2[nH]cc(CCNC(=Nc3nc(C)cc(C)n3)NC([O-])=CSc3nccc(C)n3)c2c1 ZINC000022828446 553753787 /nfs/dbraw/zinc/75/37/87/553753787.db2.gz IMMVQWYXSZLYFE-UHFFFAOYSA-N -1 0 504.620 3.601 40 30 KHEBRM COc1ccccc1C(=O)Oc1ccc(Br)cc1C=NNc1nnc(C(C)(C)C)c(=O)[n-]1 ZINC000028114228 1066881190 /nfs/dbraw/zinc/88/11/90/1066881190.db2.gz LBTMJNWREMJXOD-WYMPLXKRSA-N -1 0 500.353 3.899 40 30 KHEBRM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc([N+](=O)[O-])c1[O-] ZINC000029752955 553855201 /nfs/dbraw/zinc/85/52/01/553855201.db2.gz UBFGCJJWQOWZEC-NQZBTDCJSA-N -1 0 548.614 3.608 40 30 KHEBRM C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])[C@H](O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000035361905 554044737 /nfs/dbraw/zinc/04/47/37/554044737.db2.gz CHCPHKIHFYDASB-SNVRUZAUSA-N -1 0 524.658 3.986 40 30 KHEBRM CCOC(=O)COc1c(I)cc(C=NNc2ccc(C(=O)[O-])cc2)cc1OCC ZINC000036622902 554226352 /nfs/dbraw/zinc/22/63/52/554226352.db2.gz DWWGDVWLJKXRTF-JJFYIABZSA-N -1 0 512.300 3.776 40 30 KHEBRM O=S(=O)(c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc1-2)N1CCN(Cc2ccccc2)CC1 ZINC000055458452 554350636 /nfs/dbraw/zinc/35/06/36/554350636.db2.gz QEZLCZSCGUMBML-UHFFFAOYSA-N -1 0 671.845 3.907 40 30 KHEBRM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OCC#N ZINC000059105275 554380351 /nfs/dbraw/zinc/38/03/51/554380351.db2.gz HWACGDUEAXGFLL-AWNIVKPZSA-N -1 0 500.261 3.595 40 30 KHEBRM CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000059485684 554397896 /nfs/dbraw/zinc/39/78/96/554397896.db2.gz MAMQACNXCBNHTD-FSGXUEDOSA-N -1 0 502.652 3.867 40 30 KHEBRM CC(C)(CNC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@@H](O)C(=O)[O-] ZINC000059485721 554397875 /nfs/dbraw/zinc/39/78/75/554397875.db2.gz AFJXYTWZLFQIML-DFVMQKFUSA-N -1 0 504.668 3.661 40 30 KHEBRM CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5CCC[C@@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000059485786 554397903 /nfs/dbraw/zinc/39/79/03/554397903.db2.gz QLRINTQOBWHXKO-YGXNKANHSA-N -1 0 500.636 3.718 40 30 KHEBRM CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5CCC[C@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000059485788 554397878 /nfs/dbraw/zinc/39/78/78/554397878.db2.gz QLRINTQOBWHXKO-ZGSZZZCJSA-N -1 0 500.636 3.718 40 30 KHEBRM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc([N+](=O)[O-])c1[O-] ZINC000067283919 554530174 /nfs/dbraw/zinc/53/01/74/554530174.db2.gz UBFGCJJWQOWZEC-XFPJRNFQSA-N -1 0 548.614 3.608 40 30 KHEBRM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc([N+](=O)[O-])c1[O-] ZINC000067284052 554530254 /nfs/dbraw/zinc/53/02/54/554530254.db2.gz UBFGCJJWQOWZEC-LPLGYCIKSA-N -1 0 548.614 3.608 40 30 KHEBRM CN(C)/C=N\c1c(I)cc(I)c(CCC(=O)[O-])c1I ZINC000070647152 553594448 /nfs/dbraw/zinc/59/44/48/553594448.db2.gz YQNFBOJPTAXAKV-SOFYXZRVSA-N -1 0 597.960 3.739 40 30 in-vitro KHEBRM C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000070673011 553603016 /nfs/dbraw/zinc/60/30/16/553603016.db2.gz VYRFMNAIRGMYOQ-LEFGCLDOSA-N -1 0 569.655 3.894 40 30 KHEBRM CCC[C@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000070697267 553612441 /nfs/dbraw/zinc/61/24/41/553612441.db2.gz JLJKKFQQVJVIEC-COQSVQHDSA-N -1 0 573.731 3.516 40 30 KHEBRM CCC[C@@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000070697271 553612510 /nfs/dbraw/zinc/61/25/10/553612510.db2.gz JLJKKFQQVJVIEC-XSWANZAMSA-N -1 0 573.731 3.516 40 30 KHEBRM CCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000070697275 553612432 /nfs/dbraw/zinc/61/24/32/553612432.db2.gz JLJKKFQQVJVIEC-CHZIWNNVSA-N -1 0 573.731 3.516 40 30 KHEBRM CCC[C@@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000070697277 553612509 /nfs/dbraw/zinc/61/25/09/553612509.db2.gz JLJKKFQQVJVIEC-OJALRZSPSA-N -1 0 573.731 3.516 40 30 KHEBRM CCCC[C@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000070697951 553613615 /nfs/dbraw/zinc/61/36/15/553613615.db2.gz VPBDKCJWEFIYJT-GHUYJMGUSA-N -1 0 587.758 3.906 40 30 KHEBRM CCCC[C@@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000070697957 553613613 /nfs/dbraw/zinc/61/36/13/553613613.db2.gz VPBDKCJWEFIYJT-FTSLKNGDSA-N -1 0 587.758 3.906 40 30 KHEBRM CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000070697960 553613602 /nfs/dbraw/zinc/61/36/02/553613602.db2.gz VPBDKCJWEFIYJT-RFKUXXODSA-N -1 0 587.758 3.906 40 30 KHEBRM CCCC[C@@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000070697967 553613605 /nfs/dbraw/zinc/61/36/05/553613605.db2.gz VPBDKCJWEFIYJT-ULABEDEPSA-N -1 0 587.758 3.906 40 30 KHEBRM CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000070698410 553614515 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Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N/N=C/c1cc(Br)c([O-])c(Br)c1 ZINC000097980879 553990989 /nfs/dbraw/zinc/99/09/89/553990989.db2.gz VRWSWRADJJNVLZ-AWQFTUOYSA-N -1 0 550.298 3.796 40 30 KHEBRM Cc1ccc(-n2c(=O)c(=Cc3ccc([N+](=O)[O-])cc3)sc2=C(C#N)C(=O)Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000097981779 553996895 /nfs/dbraw/zinc/99/68/95/553996895.db2.gz QCAXWOFJXOAILL-MSZHNCGESA-N -1 0 526.530 3.605 40 30 KHEBRM Nc1c(-c2nc3ccccc3s2)c(O)cn1N=Cc1ccc(-c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)o1 ZINC000097982665 554004778 /nfs/dbraw/zinc/00/47/78/554004778.db2.gz BCJNDOIKCMLPNI-AMVVHIIESA-N -1 0 557.617 3.693 40 30 KHEBRM O=C1C(=O)C(=C(c2cc(Br)c(O)c(O)c2O)c2ccccc2S(=O)(=O)[O-])CC(Br)C1=O ZINC000100075219 554204152 /nfs/dbraw/zinc/20/41/52/554204152.db2.gz OFGMIFSHIIPSLI-LCYFTJDESA-N -1 0 576.171 3.804 40 30 KHEBRM C#CCOc1c(I)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000100205071 554248020 /nfs/dbraw/zinc/24/80/20/554248020.db2.gz ZFGBRCQJJCLKOU-DHDCSXOGSA-N -1 0 536.709 3.632 40 30 KHEBRM NS(=O)(=O)c1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100529603 554410496 /nfs/dbraw/zinc/41/04/96/554410496.db2.gz WXNBGTSNQXGLTG-XAYXJRQQSA-N -1 0 547.578 3.585 40 30 KHEBRM COc1ccc(/C=C2\Oc3cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)[O-])CC4)ccc3C2=O)c(OC)c1OC ZINC000100773458 554471658 /nfs/dbraw/zinc/47/16/58/554471658.db2.gz QJCSHJSUFPZUDJ-RABNJEPRSA-N -1 0 525.554 3.715 40 30 KHEBRM O=C([O-])COc1ccc(/C=N/N=C2/SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccc(O)cc2)cc1 ZINC000100844105 554490520 /nfs/dbraw/zinc/49/05/20/554490520.db2.gz JCMIOQMDXRRTPP-JJLVWRGASA-N -1 0 536.541 3.862 40 30 KHEBRM O=C([O-])COc1ccc(/C=N/N=C2/SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccc(O)cc2)cc1 ZINC000100844107 554490549 /nfs/dbraw/zinc/49/05/49/554490549.db2.gz JCMIOQMDXRRTPP-NUHCMNMISA-N -1 0 536.541 3.862 40 30 KHEBRM CN(C)c1nc(=NN=Cc2cc(Br)c([O-])c(Br)c2O)nc(NCc2ccccc2)[nH]1 ZINC000100921235 554521330 /nfs/dbraw/zinc/52/13/30/554521330.db2.gz IATZPUSFAHLZSS-AUEPDCJTSA-N -1 0 537.216 3.932 40 30 KHEBRM Cc1cccc(Oc2ccc(Cl)cc2N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000100936811 554530773 /nfs/dbraw/zinc/53/07/73/554530773.db2.gz KYLICSSPSNZDMG-QVTOUVPASA-N -1 0 509.005 3.907 40 30 KHEBRM Cc1cccc(Oc2ccc(Cl)cc2N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000100936816 554530731 /nfs/dbraw/zinc/53/07/31/554530731.db2.gz KYLICSSPSNZDMG-OTEBAESWSA-N -1 0 509.005 3.907 40 30 KHEBRM Cc1cccc(Oc2ccc(Cl)cc2N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000100936821 554530676 /nfs/dbraw/zinc/53/06/76/554530676.db2.gz KYLICSSPSNZDMG-XZBHJBHXSA-N -1 0 509.005 3.907 40 30 KHEBRM Cc1cccc(Oc2ccc(Cl)cc2N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000100936825 554530784 /nfs/dbraw/zinc/53/07/84/554530784.db2.gz KYLICSSPSNZDMG-OBQPKHBVSA-N -1 0 509.005 3.907 40 30 KHEBRM O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000100936984 554531020 /nfs/dbraw/zinc/53/10/20/554531020.db2.gz MGQKUUKFEHEFKE-VVBZKFQFSA-N -1 0 518.457 3.581 40 30 KHEBRM O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000100936986 554531073 /nfs/dbraw/zinc/53/10/73/554531073.db2.gz MGQKUUKFEHEFKE-UHXUHPRTSA-N -1 0 518.457 3.581 40 30 KHEBRM O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000100936988 554531059 /nfs/dbraw/zinc/53/10/59/554531059.db2.gz MGQKUUKFEHEFKE-OQVVZTPMSA-N -1 0 518.457 3.581 40 30 KHEBRM O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000100936991 554531079 /nfs/dbraw/zinc/53/10/79/554531079.db2.gz MGQKUUKFEHEFKE-SEZXVORNSA-N -1 0 518.457 3.581 40 30 KHEBRM O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299515 554712720 /nfs/dbraw/zinc/71/27/20/554712720.db2.gz RINRDQNTYZPZEN-DNVKMXAWSA-N -1 0 541.695 3.612 40 30 KHEBRM O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299520 554712754 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ZINC000101299657 554712966 /nfs/dbraw/zinc/71/29/66/554712966.db2.gz GOMLQYCHWNIDEA-DSUZULOTSA-N -1 0 508.669 3.661 40 30 KHEBRM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299662 554713005 /nfs/dbraw/zinc/71/30/05/554713005.db2.gz GOMLQYCHWNIDEA-KPTISMGKSA-N -1 0 508.669 3.661 40 30 KHEBRM CCOC(=O)/C(=N\[N-]c1ccc([N+](=O)[O-])cc1)[P@](=O)(/N=c1\sn(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)OCC)OC ZINC000101462415 554779301 /nfs/dbraw/zinc/77/93/01/554779301.db2.gz XVHGLMXQAYGQDX-OMSZCGRJSA-N -1 0 607.498 3.656 40 30 KHEBRM Cc1cc([N-]S(=O)(=O)c2ccc(N3Cc4ccccc4/C3=N\C(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc2)no1 ZINC000102931598 555159197 /nfs/dbraw/zinc/15/91/97/555159197.db2.gz VPFSQQJQNOJJAF-BYCLXTJYSA-N -1 0 579.660 3.641 40 30 KHEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C(C(=O)c1ccccn1)c1ccccn1 ZINC000102934875 555162033 /nfs/dbraw/zinc/16/20/33/555162033.db2.gz NQXFEQJVYICJSH-RMLRFSFXSA-N -1 0 532.538 3.893 40 30 KHEBRM 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COC(=O)[C@]12C([O-])=C(C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4=O ZINC000253500720 291510321 /nfs/dbraw/zinc/51/03/21/291510321.db2.gz JYWRCSAWBUAIFO-IVFQCPIRSA-N -1 0 500.588 3.833 40 30 biogenic,in-vitro KHEBRM COC(=O)[C@]12C([O-])=C(C)C(=O)[C@@]1(C)C(C)=C[C@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4=O ZINC000253500721 562881871 /nfs/dbraw/zinc/88/18/71/562881871.db2.gz JYWRCSAWBUAIFO-JYNRZFJFSA-N -1 0 500.588 3.833 40 30 biogenic,in-vitro KHEBRM COC(=O)[C@]12C([O-])=C(C)C(=O)[C@@]1(C)C(C)=C[C@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@H]3[C@@H](C[C@]12C)OC4=O ZINC000253500723 562881873 /nfs/dbraw/zinc/88/18/73/562881873.db2.gz JYWRCSAWBUAIFO-MMGWMSELSA-N -1 0 500.588 3.833 40 30 biogenic,in-vitro KHEBRM COC(=O)[C@]12C([O-])=C(C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@H]3[C@@H](C[C@]12C)OC4=O ZINC000253500725 291510325 /nfs/dbraw/zinc/51/03/25/291510325.db2.gz JYWRCSAWBUAIFO-RXSZERGPSA-N -1 0 500.588 3.833 40 30 biogenic,in-vitro KHEBRM CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=CC4=O)NC(=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]1C)C2=O ZINC000253654686 572301898 /nfs/dbraw/zinc/30/18/98/572301898.db2.gz BTVYFIMKUHNOBZ-OSIZACAASA-N -1 0 695.762 3.630 40 30 in-vitro KHEBRM CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=CC4=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000254131821 572302149 /nfs/dbraw/zinc/30/21/49/572302149.db2.gz HWEBHJHXHLVOBR-BDXIJFLYSA-N -1 0 723.772 3.811 40 30 KHEBRM CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=CC4=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000254131824 572302156 /nfs/dbraw/zinc/30/21/56/572302156.db2.gz HWEBHJHXHLVOBR-JWVIPKMYSA-N -1 0 723.772 3.811 40 30 KHEBRM CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=CC4=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O 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/nfs/dbraw/zinc/32/23/48/572322348.db2.gz ASPCIAWQVXVATP-FMIQERPYSA-N -1 0 516.631 3.676 40 30 endogenous,in-man KHEBRM CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CCC(=O)[O-])[C@]12C ZINC000257380397 572322387 /nfs/dbraw/zinc/32/23/87/572322387.db2.gz ASPCIAWQVXVATP-LMVBKDJUSA-N -1 0 516.631 3.676 40 30 endogenous,in-man KHEBRM C[C@H](CC(=O)C[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O)C(=O)[O-] ZINC000257529989 291514148 /nfs/dbraw/zinc/51/41/48/291514148.db2.gz RERVSJVGWKIGTJ-GYFVQUCLSA-N -1 0 518.691 3.923 40 30 endogenous,in-man KHEBRM C[C@H](CC(=O)C[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O)C(=O)[O-] ZINC000257529990 560041836 /nfs/dbraw/zinc/04/18/36/560041836.db2.gz RERVSJVGWKIGTJ-LQPYJWJESA-N -1 0 518.691 3.923 40 30 endogenous,in-man KHEBRM C[C@H](CC(=O)C[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)[O-] ZINC000257529991 560041837 /nfs/dbraw/zinc/04/18/37/560041837.db2.gz RERVSJVGWKIGTJ-MHGLJYFRSA-N -1 0 518.691 3.923 40 30 endogenous,in-man KHEBRM C[C@H](CC(=O)C[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)[O-] ZINC000257529992 560041848 /nfs/dbraw/zinc/04/18/48/560041848.db2.gz RERVSJVGWKIGTJ-ZVZRZSQSSA-N -1 0 518.691 3.923 40 30 endogenous,in-man KHEBRM CC[C@H](Sc1nc(C)cc(C(F)(F)F)c1C#N)C(=O)Nc1ccc(S(=O)(=O)[N-]C(C)=O)cc1 ZINC000261527052 572114023 /nfs/dbraw/zinc/11/40/23/572114023.db2.gz XKRHQFZMJYNKBG-KRWDZBQOSA-N -1 0 500.524 3.615 40 30 KHEBRM CC[C@@H](Sc1nc(C)cc(C(F)(F)F)c1C#N)C(=O)Nc1ccc(S(=O)(=O)[N-]C(C)=O)cc1 ZINC000261527053 572114033 /nfs/dbraw/zinc/11/40/33/572114033.db2.gz XKRHQFZMJYNKBG-QGZVFWFLSA-N -1 0 500.524 3.615 40 30 KHEBRM C/C(=C/C(=O)C[C@@H](C)C(=O)[O-])[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O ZINC000299817458 291504377 /nfs/dbraw/zinc/50/43/77/291504377.db2.gz DIEUZIPSDUGWLD-SAUPNIPPSA-N -1 0 516.675 3.843 40 30 biogenic,in-vitro KHEBRM C/C(=C/C(=O)C[C@@H](C)C(=O)[O-])[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O ZINC000299817459 291504383 /nfs/dbraw/zinc/50/43/83/291504383.db2.gz DIEUZIPSDUGWLD-YDQYAZPESA-N -1 0 516.675 3.843 40 30 biogenic,in-vitro KHEBRM C[C@H](CC(=O)C[C@H](C)C(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O ZINC000299817643 291514379 /nfs/dbraw/zinc/51/43/79/291514379.db2.gz MNXGGTWKTCLFDT-BYESTCNFSA-N -1 0 528.642 3.519 40 30 biogenic,in-vitro KHEBRM C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O)C(=O)[O-] ZINC000299817644 560028997 /nfs/dbraw/zinc/02/89/97/560028997.db2.gz MNXGGTWKTCLFDT-JTBBUFNRSA-N -1 0 528.642 3.519 40 30 biogenic,in-vitro KHEBRM C[C@H](CC(=O)C[C@H](C)C(=O)[O-])[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O ZINC000299817746 291514385 /nfs/dbraw/zinc/51/43/85/291514385.db2.gz RERVSJVGWKIGTJ-HPXRGHLLSA-N -1 0 518.691 3.923 40 30 biogenic,in-vitro KHEBRM CCCCCCCC/C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(C)=O)[C@@H](O)CCCC(=O)[O-] ZINC000299888396 572141087 /nfs/dbraw/zinc/14/10/87/572141087.db2.gz HUGUTZOOQRSLDK-IQMZJQFJSA-N -1 0 625.829 3.505 40 30 KHEBRM CCCCCCCC/C=C/C=C/C=C\[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(C)=O)[C@@H](O)CCCC(=O)[O-] ZINC000299888397 572141101 /nfs/dbraw/zinc/14/11/01/572141101.db2.gz HUGUTZOOQRSLDK-JOFMQHDHSA-N -1 0 625.829 3.505 40 30 KHEBRM C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](Oc2ncc(OC)c3ccc(Cl)cc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000306147341 572145022 /nfs/dbraw/zinc/14/50/22/572145022.db2.gz XRWSZZJLZRKHHD-QGQNBIQGSA-N -1 0 748.299 3.854 40 30 in-vitro KHEBRM C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2[O-])nnc1-c1cc(Br)ccc1O ZINC000408528709 572165681 /nfs/dbraw/zinc/16/56/81/572165681.db2.gz GXXRKELIWFGOJS-UHFFFAOYSA-N -1 0 506.338 3.944 40 30 KHEBRM COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(I)c1OCC(=O)[O-] ZINC000408529595 572168787 /nfs/dbraw/zinc/16/87/87/572168787.db2.gz IYULPLILSFLPSH-DHDCSXOGSA-N -1 0 510.309 3.655 40 30 KHEBRM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccccc1Br ZINC000408530951 572173880 /nfs/dbraw/zinc/17/38/80/572173880.db2.gz GBHCHGPMVLPFSI-GFCCVEGCSA-N -1 0 512.101 3.655 40 30 KHEBRM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccccc1Br ZINC000408530959 572173873 /nfs/dbraw/zinc/17/38/73/572173873.db2.gz GBHCHGPMVLPFSI-LBPRGKRZSA-N -1 0 512.101 3.655 40 30 KHEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccccc1I ZINC000408531552 572176045 /nfs/dbraw/zinc/17/60/45/572176045.db2.gz HBPFAQPODOZWHR-GFCCVEGCSA-N -1 0 501.202 3.912 40 30 KHEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccccc1I ZINC000408531564 572176425 /nfs/dbraw/zinc/17/64/25/572176425.db2.gz HBPFAQPODOZWHR-LBPRGKRZSA-N -1 0 501.202 3.912 40 30 KHEBRM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccc(Br)cc1 ZINC000408533203 572182746 /nfs/dbraw/zinc/18/27/46/572182746.db2.gz JOQAZZCBQSLOCS-AWEZNQCLSA-N -1 0 512.101 3.655 40 30 KHEBRM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccc(Br)cc1 ZINC000408533206 572182557 /nfs/dbraw/zinc/18/25/57/572182557.db2.gz JOQAZZCBQSLOCS-CQSZACIVSA-N -1 0 512.101 3.655 40 30 KHEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(I)cc1 ZINC000408534385 572185959 /nfs/dbraw/zinc/18/59/59/572185959.db2.gz LSRHXTYABSFPNZ-AWEZNQCLSA-N -1 0 512.101 3.655 40 30 KHEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(I)cc1 ZINC000408534386 572186115 /nfs/dbraw/zinc/18/61/15/572186115.db2.gz LSRHXTYABSFPNZ-CQSZACIVSA-N -1 0 512.101 3.655 40 30 KHEBRM COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(I)c1OCC(=O)[O-] ZINC000408535409 572188668 /nfs/dbraw/zinc/18/86/68/572188668.db2.gz YPDODBWGVOKQAB-SXGWCWSVSA-N -1 0 524.336 3.963 40 30 KHEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(I)c1 ZINC000408536350 572190646 /nfs/dbraw/zinc/19/06/46/572190646.db2.gz RAHRABMLVOCDRV-AWEZNQCLSA-N -1 0 512.101 3.655 40 30 KHEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(I)c1 ZINC000408536351 572190558 /nfs/dbraw/zinc/19/05/58/572190558.db2.gz RAHRABMLVOCDRV-CQSZACIVSA-N -1 0 512.101 3.655 40 30 KHEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1cccc(I)c1 ZINC000408536561 572191713 /nfs/dbraw/zinc/19/17/13/572191713.db2.gz SCJBNRLIPVRHEB-AWEZNQCLSA-N -1 0 501.202 3.912 40 30 KHEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1cccc(I)c1 ZINC000408536562 572191521 /nfs/dbraw/zinc/19/15/21/572191521.db2.gz SCJBNRLIPVRHEB-CQSZACIVSA-N -1 0 501.202 3.912 40 30 KHEBRM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccccc1C(F)(F)F ZINC000408536607 572191803 /nfs/dbraw/zinc/19/18/03/572191803.db2.gz SFMMYMACRHYBNE-GFCCVEGCSA-N -1 0 501.202 3.912 40 30 KHEBRM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccccc1C(F)(F)F ZINC000408536609 572191566 /nfs/dbraw/zinc/19/15/66/572191566.db2.gz SFMMYMACRHYBNE-LBPRGKRZSA-N -1 0 501.202 3.912 40 30 KHEBRM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cccc(Br)c1 ZINC000408537257 572193838 /nfs/dbraw/zinc/19/38/38/572193838.db2.gz UUKIUOOXZLIRLF-AWEZNQCLSA-N -1 0 512.101 3.655 40 30 KHEBRM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cccc(Br)c1 ZINC000408537258 572193632 /nfs/dbraw/zinc/19/36/32/572193632.db2.gz UUKIUOOXZLIRLF-CQSZACIVSA-N -1 0 512.101 3.655 40 30 KHEBRM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000408537501 572195013 /nfs/dbraw/zinc/19/50/13/572195013.db2.gz VSZZOXSADGKSLQ-AWEZNQCLSA-N -1 0 501.202 3.912 40 30 KHEBRM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000408537503 572194823 /nfs/dbraw/zinc/19/48/23/572194823.db2.gz VSZZOXSADGKSLQ-CQSZACIVSA-N -1 0 501.202 3.912 40 30 KHEBRM COc1ccc(Br)cc1NC=C1C(=O)[N-]C(=O)N(c2ccc(I)cc2)C1=O ZINC000408537790 572196233 /nfs/dbraw/zinc/19/62/33/572196233.db2.gz XGUIRKFDWUUUCY-CYBMUJFWSA-N -1 0 542.127 3.664 40 30 KHEBRM COc1ccc(Br)cc1NC=C1C(=O)[N-]C(=O)N(c2ccc(I)cc2)C1=O ZINC000408537791 572196257 /nfs/dbraw/zinc/19/62/57/572196257.db2.gz XGUIRKFDWUUUCY-ZDUSSCGKSA-N -1 0 542.127 3.664 40 30 KHEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1I ZINC000408538013 572196464 /nfs/dbraw/zinc/19/64/64/572196464.db2.gz YMDASAHHPKOJON-GFCCVEGCSA-N -1 0 512.101 3.655 40 30 KHEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1I ZINC000408538014 572196483 /nfs/dbraw/zinc/19/64/83/572196483.db2.gz YMDASAHHPKOJON-LBPRGKRZSA-N -1 0 512.101 3.655 40 30 KHEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccc(I)cc1 ZINC000408538163 572197020 /nfs/dbraw/zinc/19/70/20/572197020.db2.gz YXMCZBJJZOFRJH-AWEZNQCLSA-N -1 0 501.202 3.912 40 30 KHEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccc(I)cc1 ZINC000408538164 572196842 /nfs/dbraw/zinc/19/68/42/572196842.db2.gz YXMCZBJJZOFRJH-CQSZACIVSA-N -1 0 501.202 3.912 40 30 KHEBRM C=CCc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(OCC)c1OCc1ccc(I)cc1 ZINC000408593477 572269189 /nfs/dbraw/zinc/26/91/89/572269189.db2.gz PTUKOACMVNAPTD-YBFXNURJSA-N -1 0 562.360 3.975 40 30 KHEBRM N#Cc1ccccc1COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1Br ZINC000408596447 572270956 /nfs/dbraw/zinc/27/09/56/572270956.db2.gz ZJDBIZWXNYMUKN-FRKPEAEDSA-N -1 0 535.148 3.640 40 30 KHEBRM C=CCc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(OC)c1OCc1ccc(Br)cc1 ZINC000408598397 572272034 /nfs/dbraw/zinc/27/20/34/572272034.db2.gz ZUGFWOPTWUXVFH-VCHYOVAHSA-N -1 0 501.333 3.743 40 30 KHEBRM Cn1c2ccccc2nc1NN=Cc1cc(I)c([O-])c(I)c1 ZINC000408648132 572300927 /nfs/dbraw/zinc/30/09/27/572300927.db2.gz CHXUUPYYIMVFCQ-QGMBQPNBSA-N -1 0 518.096 3.934 40 30 KHEBRM Cn1c2ccccc2[nH]c1=NN=Cc1cc(I)cc(I)c1[O-] ZINC000408667314 572312648 /nfs/dbraw/zinc/31/26/48/572312648.db2.gz VINOLDYKDZGPDE-QGMBQPNBSA-N -1 0 518.096 3.934 40 30 KHEBRM C=CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1I ZINC000408692027 1066545405 /nfs/dbraw/zinc/54/54/05/1066545405.db2.gz BSFYMMWUQOCYIY-MDWZMJQESA-N -1 0 592.171 3.865 40 30 KHEBRM C=CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OCC ZINC000408695456 1066542806 /nfs/dbraw/zinc/54/28/06/1066542806.db2.gz VJSPAHNQLXLKPM-XNTDXEJSSA-N -1 0 510.328 3.659 40 30 KHEBRM Cc1ccc(Nc2nc(NN=Cc3cc([N+](=O)[O-])cc(Br)c3[O-])nc(N3CCOCC3)n2)c(Br)c1 ZINC000408720833 1066558147 /nfs/dbraw/zinc/55/81/47/1066558147.db2.gz FCXBRZBJCRYZJD-BHGWPJFGSA-N -1 0 608.251 3.767 40 30 KHEBRM O=C([O-])c1ccc(-c2ccc(C=NN=c3[nH]c4nonc4nc3Nc3ccc(Br)cc3)o2)cc1 ZINC000408720846 1066190756 /nfs/dbraw/zinc/19/07/56/1066190756.db2.gz FNISVVVONVKRJF-MYKKPKGFSA-N -1 0 520.303 3.767 40 30 KHEBRM O=C([O-])c1cccc(-c2ccc(C=NN=c3[nH]c4nonc4nc3Nc3ccc(Br)cc3)o2)c1 ZINC000408721047 1066557329 /nfs/dbraw/zinc/55/73/29/1066557329.db2.gz JAGWXBJNSLIGQW-MYKKPKGFSA-N -1 0 520.303 3.767 40 30 KHEBRM O=C([O-])c1ccccc1-c1ccc(C=NN=c2[nH]c3nonc3nc2Nc2ccc(Br)cc2)o1 ZINC000408721404 1066557359 /nfs/dbraw/zinc/55/73/59/1066557359.db2.gz QOQMOVCIGZPLJV-MYKKPKGFSA-N -1 0 520.303 3.767 40 30 KHEBRM [O-]c1c(Br)cc(C=NNc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1Br ZINC000408725857 1066556431 /nfs/dbraw/zinc/55/64/31/1066556431.db2.gz IRGCWQGDVAAUIE-FSJBWODESA-N -1 0 549.227 3.550 40 30 KHEBRM [O-]c1c(I)cc(I)cc1C=NN=c1[nH]c2ccccc2[nH]1 ZINC000408726126 1066556116 /nfs/dbraw/zinc/55/61/16/1066556116.db2.gz PZQNHJRICIKPRW-IDUWFGFVSA-N -1 0 504.069 3.924 40 30 KHEBRM [O-]c1c(I)cc(C=NNc2nc3ccccc3[nH]2)cc1I ZINC000408727712 1066562204 /nfs/dbraw/zinc/56/22/04/1066562204.db2.gz XDFSAFVFIAYXKW-REZTVBANSA-N -1 0 504.069 3.924 40 30 KHEBRM CC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000408729414 1066561030 /nfs/dbraw/zinc/56/10/30/1066561030.db2.gz FEMYEIIJEFLKPE-GVMLUORFSA-N -1 0 527.602 3.848 40 30 KHEBRM CC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000408729415 1066561206 /nfs/dbraw/zinc/56/12/06/1066561206.db2.gz FEMYEIIJEFLKPE-KMBIYUNPSA-N -1 0 527.602 3.848 40 30 KHEBRM CCN(CC)c1nc(NN=Cc2ccc(OCC(=O)[O-])c(OC)c2)nc(Nc2ccc(C)c(Cl)c2)n1 ZINC000408729754 1066561150 /nfs/dbraw/zinc/56/11/50/1066561150.db2.gz CKEUBLXZJWNVSE-LGJNPRDNSA-N -1 0 513.986 3.763 40 30 KHEBRM COCc1cc(C)nc(N=NCc2cc(I)c([O-])c(I)c2)c1C#N ZINC000408730662 1066560723 /nfs/dbraw/zinc/56/07/23/1066560723.db2.gz SYAMEZXRXWIUNR-UHFFFAOYSA-N -1 0 548.122 3.769 40 30 KHEBRM CNc1nc(NN=Cc2c(Br)cc(Br)c([O-])c2Br)nc(Nc2ccccc2)n1 ZINC000408735116 1066558454 /nfs/dbraw/zinc/55/84/54/1066558454.db2.gz JPDGRRULNJNQRU-GZIVZEMBSA-N -1 0 572.059 3.940 40 30 KHEBRM C=CCOc1c(I)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1OC ZINC000408739801 1066562175 /nfs/dbraw/zinc/56/21/75/1066562175.db2.gz FTRQDRLYIAARNP-GDNBJRDFSA-N -1 0 504.280 3.531 40 30 KHEBRM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(I)c1 ZINC000408740074 1066564659 /nfs/dbraw/zinc/56/46/59/1066564659.db2.gz CWTOCVKSCUKORT-IEEVUCOHSA-N -1 0 528.169 3.820 40 30 KHEBRM 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C=CCN1C(=O)[N-]C(=O)/C(=C\c2cc(I)c(OCc3ccc(C)cc3)c(OC)c2)C1=O ZINC000409197518 1066766479 /nfs/dbraw/zinc/76/64/79/1066766479.db2.gz HPGVBTOQIVJPDP-LICLKQGHSA-N -1 0 532.334 3.835 40 30 KHEBRM COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409200307 1066765438 /nfs/dbraw/zinc/76/54/38/1066765438.db2.gz HWMBAWAFUAFUPM-IMLXPYHXSA-N -1 0 518.373 3.852 40 30 KHEBRM O=C1Nc2ccc(Br)cc2C1=N[N-]c1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000409223286 1066769597 /nfs/dbraw/zinc/76/95/97/1066769597.db2.gz GTOKBNXFSRGXDM-UHFFFAOYSA-N -1 0 501.348 3.733 40 30 KHEBRM COc1cccc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409249662 1066775092 /nfs/dbraw/zinc/77/50/92/1066775092.db2.gz VCHQDVUEPYQWNS-PQHDIRDSSA-N -1 0 525.627 3.873 40 30 KHEBRM COc1cccc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409249667 1066775149 /nfs/dbraw/zinc/77/51/49/1066775149.db2.gz VCHQDVUEPYQWNS-SNDDMCMJSA-N -1 0 525.627 3.873 40 30 KHEBRM C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)[O-] ZINC000409274841 1066277312 /nfs/dbraw/zinc/27/73/12/1066277312.db2.gz GGJMIJWOGHEBLU-CYBMUJFWSA-N -1 0 500.349 3.939 40 30 KHEBRM C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)[O-] ZINC000409274842 1066783736 /nfs/dbraw/zinc/78/37/36/1066783736.db2.gz GGJMIJWOGHEBLU-ZDUSSCGKSA-N -1 0 500.349 3.939 40 30 KHEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(S(=O)(=O)[N-]C(C)=O)cc2)o1 ZINC000409275649 1066785180 /nfs/dbraw/zinc/78/51/80/1066785180.db2.gz KYOUAGHITIYAPE-UHFFFAOYSA-N -1 0 543.399 3.688 40 30 KHEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000409276817 1066785195 /nfs/dbraw/zinc/78/51/95/1066785195.db2.gz WSVZGLWWCPIWGP-SECBINFHSA-N -1 0 554.151 3.872 40 30 KHEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@@H](C)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000409276818 1066785132 /nfs/dbraw/zinc/78/51/32/1066785132.db2.gz WSVZGLWWCPIWGP-VIFPVBQESA-N -1 0 554.151 3.872 40 30 KHEBRM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)[O-] ZINC000409277237 1066784836 /nfs/dbraw/zinc/78/48/36/1066784836.db2.gz BFOXPBXONMBQEN-UHFFFAOYSA-N -1 0 503.309 3.710 40 30 KHEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)[O-])c(I)c1 ZINC000409278637 1066787055 /nfs/dbraw/zinc/78/70/55/1066787055.db2.gz FFNQETYASSOAQI-JTQLQIEISA-N -1 0 556.154 3.806 40 30 KHEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)[O-])c(I)c1 ZINC000409278639 1066787049 /nfs/dbraw/zinc/78/70/49/1066787049.db2.gz FFNQETYASSOAQI-SNVBAGLBSA-N -1 0 556.154 3.806 40 30 KHEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC000409278809 1066277555 /nfs/dbraw/zinc/27/75/55/1066277555.db2.gz FLSONSPPYUBQQI-UHFFFAOYSA-N -1 0 509.700 3.629 40 30 KHEBRM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)[O-] ZINC000409279444 1066787061 /nfs/dbraw/zinc/78/70/61/1066787061.db2.gz HPGCPUZEAGJMEA-UHFFFAOYSA-N -1 0 503.309 3.710 40 30 KHEBRM COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc([N+](=O)[O-])c1OCC(=O)[O-] ZINC000409281192 1066786570 /nfs/dbraw/zinc/78/65/70/1066786570.db2.gz LZNBBAXHZRONMI-UHFFFAOYSA-N -1 0 519.308 3.545 40 30 KHEBRM CN(C)c1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c(OCC(=O)[O-])c1 ZINC000409281283 1066786704 /nfs/dbraw/zinc/78/67/04/1066786704.db2.gz MEOVIWQUWLGFFC-UHFFFAOYSA-N -1 0 501.381 3.868 40 30 KHEBRM CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)cc([N+](=O)[O-])c1O[C@H](C)C(=O)[O-] ZINC000409281758 1066786635 /nfs/dbraw/zinc/78/66/35/1066786635.db2.gz OCEVDTLMPZUPMN-GFCCVEGCSA-N -1 0 533.335 3.762 40 30 KHEBRM CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)[O-] ZINC000409281760 1066277655 /nfs/dbraw/zinc/27/76/55/1066277655.db2.gz OCEVDTLMPZUPMN-LBPRGKRZSA-N -1 0 533.335 3.762 40 30 KHEBRM COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc(OC)c1OCC(=O)[O-] ZINC000409282477 1066786621 /nfs/dbraw/zinc/78/66/21/1066786621.db2.gz OTXZDWJTEGZZIZ-UHFFFAOYSA-N -1 0 504.337 3.645 40 30 KHEBRM COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc(OC)c1OCC(=O)[O-] ZINC000409283141 1066786221 /nfs/dbraw/zinc/78/62/21/1066786221.db2.gz QFCJJOMCRDLOGM-UHFFFAOYSA-N -1 0 518.364 3.819 40 30 KHEBRM CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)[O-] ZINC000409283366 1066786131 /nfs/dbraw/zinc/78/61/31/1066786131.db2.gz PNLUXITVWZLUIZ-UHFFFAOYSA-N -1 0 586.180 3.816 40 30 KHEBRM COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1O[C@@H](C)C(=O)[O-] ZINC000409283887 1066786233 /nfs/dbraw/zinc/78/62/33/1066786233.db2.gz QNYHNXYDOJPOPD-JTQLQIEISA-N -1 0 539.180 3.973 40 30 KHEBRM COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1O[C@H](C)C(=O)[O-] ZINC000409283889 1066786257 /nfs/dbraw/zinc/78/62/57/1066786257.db2.gz QNYHNXYDOJPOPD-SNVBAGLBSA-N -1 0 539.180 3.973 40 30 KHEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)C(=O)[O-] ZINC000409284826 1066278249 /nfs/dbraw/zinc/27/82/49/1066278249.db2.gz MEPFKDXHDHPRNJ-SECBINFHSA-N -1 0 509.700 3.763 40 30 KHEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)[O-] ZINC000409284829 1066786121 /nfs/dbraw/zinc/78/61/21/1066786121.db2.gz MEPFKDXHDHPRNJ-VIFPVBQESA-N -1 0 509.700 3.763 40 30 KHEBRM CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)[O-] ZINC000409285210 1066785679 /nfs/dbraw/zinc/78/56/79/1066785679.db2.gz WPXPXWSWFJZYOL-UHFFFAOYSA-N -1 0 539.180 3.974 40 30 KHEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)[O-])c(OC)c1 ZINC000409285646 1066785497 /nfs/dbraw/zinc/78/54/97/1066785497.db2.gz XXOVPKRNNAEDIN-UHFFFAOYSA-N -1 0 539.180 3.838 40 30 KHEBRM COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)[O-] ZINC000409287129 1066785477 /nfs/dbraw/zinc/78/54/77/1066785477.db2.gz SLJGEUATMAMPQK-UHFFFAOYSA-N -1 0 525.153 3.584 40 30 KHEBRM CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)[O-] ZINC000409287506 1066788827 /nfs/dbraw/zinc/78/88/27/1066788827.db2.gz VYNAJPBOUBVBHZ-UHFFFAOYSA-N -1 0 539.180 3.974 40 30 KHEBRM COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)[O-] ZINC000409287724 1066788855 /nfs/dbraw/zinc/78/88/55/1066788855.db2.gz YMUBMXXTJSYKGZ-UHFFFAOYSA-N -1 0 525.153 3.584 40 30 KHEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)[O-])c(Br)c1 ZINC000409287967 1066278742 /nfs/dbraw/zinc/27/87/42/1066278742.db2.gz BHEPNZMTCSMBBJ-JTQLQIEISA-N -1 0 509.154 3.964 40 30 KHEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)[O-])c(Br)c1 ZINC000409287968 1066788987 /nfs/dbraw/zinc/78/89/87/1066788987.db2.gz BHEPNZMTCSMBBJ-SNVBAGLBSA-N -1 0 509.154 3.964 40 30 KHEBRM COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc([N+](=O)[O-])c1OCC(=O)[O-] ZINC000409288054 1066788785 /nfs/dbraw/zinc/78/87/85/1066788785.db2.gz CEOSNTBHNUAPFD-UHFFFAOYSA-N -1 0 533.335 3.719 40 30 KHEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000409291859 1066788226 /nfs/dbraw/zinc/78/82/26/1066788226.db2.gz RIEACZUOLSOOOB-SECBINFHSA-N -1 0 509.700 3.763 40 30 KHEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000409291863 1066788486 /nfs/dbraw/zinc/78/84/86/1066788486.db2.gz RIEACZUOLSOOOB-VIFPVBQESA-N -1 0 509.700 3.763 40 30 KHEBRM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC000409292057 1066788260 /nfs/dbraw/zinc/78/82/60/1066788260.db2.gz ZIFLQHZRKCSRCH-UHFFFAOYSA-N -1 0 503.309 3.710 40 30 KHEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)[O-] ZINC000409292253 1066787884 /nfs/dbraw/zinc/78/78/84/1066787884.db2.gz SQSOYJWYRSAHQP-GFCCVEGCSA-N -1 0 503.309 3.925 40 30 KHEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)[O-] ZINC000409292255 1066788007 /nfs/dbraw/zinc/78/80/07/1066788007.db2.gz SQSOYJWYRSAHQP-LBPRGKRZSA-N -1 0 503.309 3.925 40 30 KHEBRM COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@@H](C)C(=O)[O-] ZINC000409292725 1066787456 /nfs/dbraw/zinc/78/74/56/1066787456.db2.gz FYKNPMSYHYYNKY-JTQLQIEISA-N -1 0 539.180 3.973 40 30 KHEBRM COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@H](C)C(=O)[O-] ZINC000409292727 1066787524 /nfs/dbraw/zinc/78/75/24/1066787524.db2.gz FYKNPMSYHYYNKY-SNVBAGLBSA-N -1 0 539.180 3.973 40 30 KHEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)[O-])c(OC)c1 ZINC000409294594 1066278056 /nfs/dbraw/zinc/27/80/56/1066278056.db2.gz MTFRZPBMPAYPFZ-UHFFFAOYSA-N -1 0 586.180 3.680 40 30 KHEBRM COc1cc(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(=O)[O-] ZINC000409294809 1066789279 /nfs/dbraw/zinc/78/92/79/1066789279.db2.gz CAKAARABXXEDPN-UHFFFAOYSA-N -1 0 525.153 3.584 40 30 KHEBRM COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc([N+](=O)[O-])c1O[C@H](C)C(=O)[O-] ZINC000409295449 1066789404 /nfs/dbraw/zinc/78/94/04/1066789404.db2.gz FIPFJRZTVOXXIL-GFCCVEGCSA-N -1 0 533.335 3.933 40 30 KHEBRM COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)[O-] ZINC000409295452 1066789465 /nfs/dbraw/zinc/78/94/65/1066789465.db2.gz FIPFJRZTVOXXIL-LBPRGKRZSA-N -1 0 533.335 3.933 40 30 KHEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)[O-] ZINC000409295957 1066278940 /nfs/dbraw/zinc/27/89/40/1066278940.db2.gz GOYMAJSSGDCQKN-UHFFFAOYSA-N -1 0 509.154 3.830 40 30 KHEBRM C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)[O-] ZINC000409296413 1066789505 /nfs/dbraw/zinc/78/95/05/1066789505.db2.gz HWMBJZQKIWIRBZ-UHFFFAOYSA-N -1 0 500.349 3.804 40 30 KHEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000409296535 1066788887 /nfs/dbraw/zinc/78/88/87/1066788887.db2.gz TYTXSVFMUXOYDM-GFCCVEGCSA-N -1 0 503.309 3.925 40 30 KHEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000409296537 1066788816 /nfs/dbraw/zinc/78/88/16/1066788816.db2.gz TYTXSVFMUXOYDM-LBPRGKRZSA-N -1 0 503.309 3.925 40 30 KHEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])c(I)c1 ZINC000409298220 1066791493 /nfs/dbraw/zinc/79/14/93/1066791493.db2.gz YRXSYQFVQVVIQM-UHFFFAOYSA-N -1 0 556.154 3.672 40 30 KHEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC000409298661 1066279002 /nfs/dbraw/zinc/27/90/02/1066279002.db2.gz NOIQZYPPDNAUOV-UHFFFAOYSA-N -1 0 554.151 3.738 40 30 KHEBRM CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)[O-] ZINC000409299019 1066279085 /nfs/dbraw/zinc/27/90/85/1066279085.db2.gz YHHCHTMQQXUAFG-LLVKDONJSA-N -1 0 519.308 3.508 40 30 KHEBRM CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)[O-] ZINC000409299022 1066791346 /nfs/dbraw/zinc/79/13/46/1066791346.db2.gz YHHCHTMQQXUAFG-NSHDSACASA-N -1 0 519.308 3.508 40 30 KHEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)[O-] ZINC000409299452 1066279378 /nfs/dbraw/zinc/27/93/78/1066279378.db2.gz QIWMJCOEDVWNBR-GFCCVEGCSA-N -1 0 503.309 3.925 40 30 KHEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)[O-] ZINC000409299454 1066791311 /nfs/dbraw/zinc/79/13/11/1066791311.db2.gz QIWMJCOEDVWNBR-LBPRGKRZSA-N -1 0 503.309 3.925 40 30 KHEBRM CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc([N+](=O)[O-])c1OCC(=O)[O-] ZINC000409299460 1066791426 /nfs/dbraw/zinc/79/14/26/1066791426.db2.gz ZVGUBJBLIOEEIB-UHFFFAOYSA-N -1 0 533.335 3.935 40 30 KHEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])c(Br)c1 ZINC000409299518 1066279719 /nfs/dbraw/zinc/27/97/19/1066279719.db2.gz SVMPHAAZBRLLLG-UHFFFAOYSA-N -1 0 509.154 3.830 40 30 KHEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)[O-] ZINC000409300112 1066790872 /nfs/dbraw/zinc/79/08/72/1066790872.db2.gz WWNKIRBLPQKJSY-UHFFFAOYSA-N -1 0 554.151 3.738 40 30 KHEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)[O-])cc1Br ZINC000409300175 1066790976 /nfs/dbraw/zinc/79/09/76/1066790976.db2.gz XNODIJNVJZATTR-UHFFFAOYSA-N -1 0 539.180 3.838 40 30 KHEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)[O-] ZINC000409301040 1066790947 /nfs/dbraw/zinc/79/09/47/1066790947.db2.gz CEOZEUHYYVZIKH-GFCCVEGCSA-N -1 0 503.309 3.926 40 30 KHEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)[O-] ZINC000409301041 1066279405 /nfs/dbraw/zinc/27/94/05/1066279405.db2.gz CEOZEUHYYVZIKH-LBPRGKRZSA-N -1 0 503.309 3.926 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC000409304054 1066790321 /nfs/dbraw/zinc/79/03/21/1066790321.db2.gz PKFSMIZEBVOEBM-UHFFFAOYSA-N -1 0 533.335 3.764 40 30 KHEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(=O)[O-] ZINC000409304263 1066790441 /nfs/dbraw/zinc/79/04/41/1066790441.db2.gz JLHWXYNXJQREDU-UHFFFAOYSA-N -1 0 539.180 3.838 40 30 KHEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O[C@H](C)C(=O)[O-] ZINC000409304350 1066789971 /nfs/dbraw/zinc/78/99/71/1066789971.db2.gz LAERANNWAIDMTM-SECBINFHSA-N -1 0 554.151 3.872 40 30 KHEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)[O-] ZINC000409304353 1066790314 /nfs/dbraw/zinc/79/03/14/1066790314.db2.gz LAERANNWAIDMTM-VIFPVBQESA-N -1 0 554.151 3.872 40 30 KHEBRM C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)[O-] ZINC000409304762 1066279499 /nfs/dbraw/zinc/27/94/99/1066279499.db2.gz MEDSMGZDFNCFDY-UHFFFAOYSA-N -1 0 500.349 3.940 40 30 KHEBRM COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@@H](C)C(=O)[O-] ZINC000409305237 1066279759 /nfs/dbraw/zinc/27/97/59/1066279759.db2.gz MINJJWOKNNOEJK-JTQLQIEISA-N -1 0 586.180 3.815 40 30 KHEBRM COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@H](C)C(=O)[O-] ZINC000409305240 1066279744 /nfs/dbraw/zinc/27/97/44/1066279744.db2.gz MINJJWOKNNOEJK-SNVBAGLBSA-N -1 0 586.180 3.815 40 30 KHEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)[O-])c(OC)c1 ZINC000409305292 1066789943 /nfs/dbraw/zinc/78/99/43/1066789943.db2.gz UYZLRWHSPMNXHA-UHFFFAOYSA-N -1 0 518.364 3.864 40 30 KHEBRM COc1cc(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409305852 1066790043 /nfs/dbraw/zinc/79/00/43/1066790043.db2.gz OHGJMADRKLQIBW-JTQLQIEISA-N -1 0 539.180 3.973 40 30 KHEBRM COc1cc(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1O[C@H](C)C(=O)[O-] ZINC000409305855 1066789995 /nfs/dbraw/zinc/78/99/95/1066789995.db2.gz OHGJMADRKLQIBW-SNVBAGLBSA-N -1 0 539.180 3.973 40 30 KHEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@@H](C)C(=O)[O-] ZINC000409308742 1066792677 /nfs/dbraw/zinc/79/26/77/1066792677.db2.gz ZYUPCYMCPVUOOP-JTQLQIEISA-N -1 0 509.154 3.964 40 30 KHEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@H](C)C(=O)[O-] ZINC000409308745 1066792685 /nfs/dbraw/zinc/79/26/85/1066792685.db2.gz ZYUPCYMCPVUOOP-SNVBAGLBSA-N -1 0 509.154 3.964 40 30 KHEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)[O-] ZINC000409308817 1066792753 /nfs/dbraw/zinc/79/27/53/1066792753.db2.gz YRHUCNDYFDOTKU-UHFFFAOYSA-N -1 0 509.700 3.629 40 30 KHEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)[O-] ZINC000409310867 1066792256 /nfs/dbraw/zinc/79/22/56/1066792256.db2.gz CHYMUPKKXNZGPF-GFCCVEGCSA-N -1 0 503.309 3.926 40 30 KHEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)[O-] ZINC000409310868 1066792300 /nfs/dbraw/zinc/79/23/00/1066792300.db2.gz CHYMUPKKXNZGPF-LBPRGKRZSA-N -1 0 503.309 3.926 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)[O-] ZINC000409311181 1066792351 /nfs/dbraw/zinc/79/23/51/1066792351.db2.gz FRIPDIHWYLRJBN-GFCCVEGCSA-N -1 0 503.309 3.754 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)[O-] ZINC000409311183 1066792224 /nfs/dbraw/zinc/79/22/24/1066792224.db2.gz FRIPDIHWYLRJBN-LBPRGKRZSA-N -1 0 503.309 3.754 40 30 KHEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC000409314071 1066791855 /nfs/dbraw/zinc/79/18/55/1066791855.db2.gz QHLZPHVMZIDJAU-UHFFFAOYSA-N -1 0 503.309 3.755 40 30 KHEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC000409314426 1066791834 /nfs/dbraw/zinc/79/18/34/1066791834.db2.gz SSHFVTUITLBRTC-GFCCVEGCSA-N -1 0 503.309 3.926 40 30 KHEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC000409314432 1066791798 /nfs/dbraw/zinc/79/17/98/1066791798.db2.gz SSHFVTUITLBRTC-LBPRGKRZSA-N -1 0 503.309 3.926 40 30 KHEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)[O-] ZINC000409319079 1066794388 /nfs/dbraw/zinc/79/43/88/1066794388.db2.gz ZURAJZGTQJWCRP-UHFFFAOYSA-N -1 0 501.381 3.913 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)[O-])c(OC)c1 ZINC000409319242 1066794410 /nfs/dbraw/zinc/79/44/10/1066794410.db2.gz CNJLVSGEGIDVFF-CYBMUJFWSA-N -1 0 518.364 3.863 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)[O-])c(OC)c1 ZINC000409319243 1066794280 /nfs/dbraw/zinc/79/42/80/1066794280.db2.gz CNJLVSGEGIDVFF-ZDUSSCGKSA-N -1 0 518.364 3.863 40 30 KHEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)[O-] ZINC000409319527 1066794421 /nfs/dbraw/zinc/79/44/21/1066794421.db2.gz HRWDLJWVBCSAIH-UHFFFAOYSA-N -1 0 503.309 3.755 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000409321893 1066280414 /nfs/dbraw/zinc/28/04/14/1066280414.db2.gz HWWWBVWYXYQFHZ-GFCCVEGCSA-N -1 0 503.309 3.754 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000409321894 1066793984 /nfs/dbraw/zinc/79/39/84/1066793984.db2.gz HWWWBVWYXYQFHZ-LBPRGKRZSA-N -1 0 503.309 3.754 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)[O-] ZINC000409322663 1066793835 /nfs/dbraw/zinc/79/38/35/1066793835.db2.gz LFEAHHLCZJJRQM-GFCCVEGCSA-N -1 0 503.309 3.754 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)[O-] ZINC000409322666 1066793996 /nfs/dbraw/zinc/79/39/96/1066793996.db2.gz LFEAHHLCZJJRQM-LBPRGKRZSA-N -1 0 503.309 3.754 40 30 KHEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)[O-] ZINC000409322695 1066793930 /nfs/dbraw/zinc/79/39/30/1066793930.db2.gz LKAADQLYDRHRKW-UHFFFAOYSA-N -1 0 503.309 3.755 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000409323650 1066280314 /nfs/dbraw/zinc/28/03/14/1066280314.db2.gz OXOHTYIMHIGBIH-GFCCVEGCSA-N -1 0 533.335 3.762 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000409323652 1066793427 /nfs/dbraw/zinc/79/34/27/1066793427.db2.gz OXOHTYIMHIGBIH-LBPRGKRZSA-N -1 0 533.335 3.762 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)C(=O)[O-] ZINC000409324143 1066793418 /nfs/dbraw/zinc/79/34/18/1066793418.db2.gz RHXMUBWLQATHNF-AWEZNQCLSA-N -1 0 501.381 3.912 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)C(=O)[O-] ZINC000409324145 1066793548 /nfs/dbraw/zinc/79/35/48/1066793548.db2.gz RHXMUBWLQATHNF-CQSZACIVSA-N -1 0 501.381 3.912 40 30 KHEBRM C=CCN1C(=O)/C(=C/c2cc(I)c([O-])c(I)c2)SC1=S ZINC000409330028 1066796595 /nfs/dbraw/zinc/79/65/95/1066796595.db2.gz JSGXOIQAGJFJMM-POHAHGRESA-N -1 0 529.162 3.989 40 30 KHEBRM C#CCOc1c(I)cc(/C=C2/SC(=S)N([N-]C(=O)c3cccs3)C2=O)cc1OC ZINC000409333431 1066795679 /nfs/dbraw/zinc/79/56/79/1066795679.db2.gz SZWBVNYCJQIWJV-XNTDXEJSSA-N -1 0 556.428 3.920 40 30 KHEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC000409335815 1066280782 /nfs/dbraw/zinc/28/07/82/1066280782.db2.gz YOIHZEWMIFSHID-GFCCVEGCSA-N -1 0 533.335 3.935 40 30 KHEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC000409335816 1066794771 /nfs/dbraw/zinc/79/47/71/1066794771.db2.gz YOIHZEWMIFSHID-LBPRGKRZSA-N -1 0 533.335 3.935 40 30 KHEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC000409337064 1066797151 /nfs/dbraw/zinc/79/71/51/1066797151.db2.gz WIKFYMZJQGGKOW-UHFFFAOYSA-N -1 0 533.335 3.764 40 30 KHEBRM COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(-c5ccc(C(=O)[O-])cc5)o4)c(=O)n32)cc1 ZINC000409337135 1066280867 /nfs/dbraw/zinc/28/08/67/1066280867.db2.gz XNTDVLFGXASCEF-AQIZGWBQSA-N -1 0 514.559 3.791 40 30 KHEBRM COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(-c5ccc(C(=O)[O-])cc5)o4)c(=O)n32)cc1 ZINC000409337136 1066797058 /nfs/dbraw/zinc/79/70/58/1066797058.db2.gz XNTDVLFGXASCEF-ZDGAQAAHSA-N -1 0 514.559 3.791 40 30 KHEBRM CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2[O-])cc(Br)c1OCC(N)=O ZINC000409337500 1066799789 /nfs/dbraw/zinc/79/97/89/1066799789.db2.gz VRZHYVGTBITKRG-KIWHJPBCSA-N -1 0 511.423 3.544 40 30 KHEBRM CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2[O-])cc(Br)c1OCC(N)=O ZINC000409337501 1066280995 /nfs/dbraw/zinc/28/09/95/1066280995.db2.gz VRZHYVGTBITKRG-POLLKESBSA-N -1 0 511.423 3.544 40 30 KHEBRM O=C([O-])c1ccc(COc2c(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc(Br)cc2[N+](=O)[O-])cc1 ZINC000409346428 1066797245 /nfs/dbraw/zinc/79/72/45/1066797245.db2.gz NXERUIFVHZRSHL-UHFFFAOYSA-N -1 0 539.298 3.932 40 30 KHEBRM COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409349359 1066281503 /nfs/dbraw/zinc/28/15/03/1066281503.db2.gz QDOSCJQGGMEOBE-UHFFFAOYSA-N -1 0 571.327 3.875 40 30 KHEBRM CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(C(=O)[O-])cc1 ZINC000409352215 1066802128 /nfs/dbraw/zinc/80/21/28/1066802128.db2.gz ZGYIQLHWNZSSNX-UHFFFAOYSA-N -1 0 504.455 3.568 40 30 KHEBRM O=c1[nH]c2ccccc2c(=O)n1N=Cc1c(Br)cc(Br)c([O-])c1Br ZINC000409353394 1066282222 /nfs/dbraw/zinc/28/22/22/1066282222.db2.gz KAZAGQVHSVHDBX-UHFFFAOYSA-N -1 0 517.959 3.977 40 30 KHEBRM CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)c(Cl)c1O[C@@H](C)C(=O)[O-] ZINC000409356307 1066799577 /nfs/dbraw/zinc/79/95/77/1066799577.db2.gz MEGRWNKAMWIQGB-JTQLQIEISA-N -1 0 510.728 3.651 40 30 KHEBRM CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)c(Cl)c1O[C@H](C)C(=O)[O-] ZINC000409356310 1066800118 /nfs/dbraw/zinc/80/01/18/1066800118.db2.gz MEGRWNKAMWIQGB-SNVBAGLBSA-N -1 0 510.728 3.651 40 30 KHEBRM CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)c(Br)c1O[C@@H](C)C(=O)[O-] ZINC000409357429 1066803702 /nfs/dbraw/zinc/80/37/02/1066803702.db2.gz IYNOSNDHHWXQCC-JTQLQIEISA-N -1 0 555.179 3.760 40 30 KHEBRM CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)c(Br)c1O[C@H](C)C(=O)[O-] ZINC000409357435 1066803984 /nfs/dbraw/zinc/80/39/84/1066803984.db2.gz IYNOSNDHHWXQCC-SNVBAGLBSA-N -1 0 555.179 3.760 40 30 KHEBRM O=C([O-])c1ccc(COc2c(Br)cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc2[N+](=O)[O-])cc1 ZINC000409357987 1066803171 /nfs/dbraw/zinc/80/31/71/1066803171.db2.gz SMBLPSLTTROBPX-UHFFFAOYSA-N -1 0 539.298 3.932 40 30 KHEBRM COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409358171 1066807389 /nfs/dbraw/zinc/80/73/89/1066807389.db2.gz KLBQEJGZFODMOY-UHFFFAOYSA-N -1 0 571.327 3.875 40 30 KHEBRM O=C([O-])c1ccc(COc2ccc(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc2I)cc1 ZINC000409358697 1066806929 /nfs/dbraw/zinc/80/69/29/1066806929.db2.gz LGRVEDVPHFOQAB-UHFFFAOYSA-N -1 0 541.301 3.866 40 30 KHEBRM O=C([O-])c1cccc(COc2c(Br)cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc2[N+](=O)[O-])c1 ZINC000409359428 1066807038 /nfs/dbraw/zinc/80/70/38/1066807038.db2.gz OAEOJBMBLQKRMK-UHFFFAOYSA-N -1 0 539.298 3.932 40 30 KHEBRM O=C([O-])c1cccc(COc2c(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc(Br)cc2[N+](=O)[O-])c1 ZINC000409359989 1066806312 /nfs/dbraw/zinc/80/63/12/1066806312.db2.gz OOIZBGNPXCVPSY-UHFFFAOYSA-N -1 0 539.298 3.932 40 30 KHEBRM CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(C(=O)[O-])c1 ZINC000409361291 1066806430 /nfs/dbraw/zinc/80/64/30/1066806430.db2.gz RDJWKKNWPQHSLZ-UHFFFAOYSA-N -1 0 504.455 3.568 40 30 KHEBRM O=C([O-])c1cccc(COc2ccc(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc2I)c1 ZINC000409366019 1066803961 /nfs/dbraw/zinc/80/39/61/1066803961.db2.gz ZCCIUAWIJODQEC-UHFFFAOYSA-N -1 0 541.301 3.866 40 30 KHEBRM C=CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1I ZINC000409371671 1066811164 /nfs/dbraw/zinc/81/11/64/1066811164.db2.gz FXWVKYCYJMUGRM-NTUHNPAUSA-N -1 0 604.138 3.716 40 30 KHEBRM CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc(C(=O)[O-])cc2)c(OCC)c1 ZINC000409372264 1066283622 /nfs/dbraw/zinc/28/36/22/1066283622.db2.gz JSJAFMOOJJARSY-FOKLQQMPSA-N -1 0 527.384 3.785 40 30 KHEBRM N#Cc1ccccc1COc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1I ZINC000409372542 1066810472 /nfs/dbraw/zinc/81/04/72/1066810472.db2.gz LQCAHTXVJYBZCS-VXLYETTFSA-N -1 0 553.312 3.997 40 30 KHEBRM CCNC(=S)N/N=C/c1cc(I)c(OCc2cccc(C(=O)[O-])c2)c(OCC)c1 ZINC000409372856 1066810336 /nfs/dbraw/zinc/81/03/36/1066810336.db2.gz NJSDMJXDZZQSOQ-FOKLQQMPSA-N -1 0 527.384 3.785 40 30 KHEBRM CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc(C(=O)[O-])cc2)c(I)c1 ZINC000409373803 1066283715 /nfs/dbraw/zinc/28/37/15/1066283715.db2.gz WGWGDEPFXMIQNG-LSFURLLWSA-N -1 0 609.227 3.991 40 30 KHEBRM C=CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1OCC ZINC000409374371 1066283568 /nfs/dbraw/zinc/28/35/68/1066283568.db2.gz NSURGKJCWULNCZ-OQLLNIDSSA-N -1 0 522.295 3.510 40 30 KHEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc1I ZINC000409375361 1066809353 /nfs/dbraw/zinc/80/93/53/1066809353.db2.gz JPQBNWIUXNBVDP-SFQUDFHCSA-N -1 0 516.360 3.697 40 30 KHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC(=O)OCC ZINC000409377782 1066813356 /nfs/dbraw/zinc/81/33/56/1066813356.db2.gz KSHPAWUESDPZMY-KGENOOAVSA-N -1 0 508.596 3.759 40 30 KHEBRM C#CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc1OC ZINC000409380284 1066820161 /nfs/dbraw/zinc/82/01/61/1066820161.db2.gz BCFLRVQMDNSZIE-GZTJUZNOSA-N -1 0 546.386 3.706 40 30 KHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC(=O)OC ZINC000409386254 1066814978 /nfs/dbraw/zinc/81/49/78/1066814978.db2.gz MCCYDAGQSAOADG-KGENOOAVSA-N -1 0 508.596 3.759 40 30 KHEBRM C=CCOc1c(I)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1I ZINC000409398761 1066286623 /nfs/dbraw/zinc/28/66/23/1066286623.db2.gz CMQVVEVWADKATN-ZROIWOOFSA-N -1 0 572.140 3.922 40 30 KHEBRM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(Br)c(Br)c1OCC#N ZINC000409398766 1066828979 /nfs/dbraw/zinc/82/89/79/1066828979.db2.gz CNJXKKGZIHWMHH-LCYFTJDESA-N -1 0 507.138 3.584 40 30 KHEBRM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(Br)c(Br)c1OCC#N ZINC000409398779 1066829022 /nfs/dbraw/zinc/82/90/22/1066829022.db2.gz CQHWAVDULIXANE-UVTDQMKNSA-N -1 0 521.165 3.974 40 30 KHEBRM C#CCOc1c(Br)c(Br)c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1OC ZINC000409400569 1066287116 /nfs/dbraw/zinc/28/71/16/1066287116.db2.gz UHULPNRAXACJKU-UVTDQMKNSA-N -1 0 506.150 3.694 40 30 KHEBRM C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3OC)cc2)cc1)S(C)(=O)=O ZINC000409410977 1066835235 /nfs/dbraw/zinc/83/52/35/1066835235.db2.gz BQNKFDUHFMVBMY-UHFFFAOYSA-N -1 0 545.639 3.709 40 30 KHEBRM Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)N=C3C=CC(=S(=O)([O-])N4CCCC4)C=C3)n12 ZINC000409415962 1066288757 /nfs/dbraw/zinc/28/87/57/1066288757.db2.gz AOAXDDPYNMZTIE-UHFFFAOYSA-N -1 0 509.657 3.934 40 30 KHEBRM Cc1cc2cc3c(cc2n2c(SCC(=O)N=C4C=CC(=S(=O)([O-])N5CCCCCC5)C=C4)nnc12)OCO3 ZINC000409415963 1066834027 /nfs/dbraw/zinc/83/40/27/1066834027.db2.gz XPCKPGGQAUQFJE-UHFFFAOYSA-N -1 0 553.666 3.826 40 30 KHEBRM O=C(CSc1ncnc2scc(-c3ccccc3)c21)N=C1C=CC(=S(=O)([O-])N2CCOCC2)C=C1 ZINC000409415974 1066834001 /nfs/dbraw/zinc/83/40/01/1066834001.db2.gz ZZILSZYXGFJYJK-UHFFFAOYSA-N -1 0 526.665 3.721 40 30 KHEBRM CCN(CC)S(=O)([O-])=C1C=CC(=NC(=O)CSc2nnc3c(n2)[nH]c2c3c(Cl)ccc2OC)C=C1 ZINC000409415976 1066834092 /nfs/dbraw/zinc/83/40/92/1066834092.db2.gz ODNLHBNMMOVELZ-UHFFFAOYSA-N -1 0 535.051 3.540 40 30 KHEBRM O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)N=C1C=CC(=S(=O)([O-])N2CCCC2)C=C1 ZINC000409415981 1066834090 /nfs/dbraw/zinc/83/40/90/1066834090.db2.gz OADOCFZENPVIDB-UHFFFAOYSA-N -1 0 523.640 3.713 40 30 KHEBRM O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)N=C1C=CC(=S(=O)([O-])N2CCCC2)C=C1 ZINC000409416003 1066288832 /nfs/dbraw/zinc/28/88/32/1066288832.db2.gz WFHFHYWUDYVNBP-UHFFFAOYSA-O -1 0 651.784 3.856 40 30 KHEBRM CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N=C4C=CC(=S(=O)([O-])N(C)C)C=C4)n21)CCCC3 ZINC000409416017 1066834044 /nfs/dbraw/zinc/83/40/44/1066834044.db2.gz QJMCORNMSXVYTE-UHFFFAOYSA-N -1 0 544.728 3.933 40 30 KHEBRM O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1)N=C1C=CC(=S(=O)([O-])N2CCCCC2)C=C1 ZINC000409416034 1066834069 /nfs/dbraw/zinc/83/40/69/1066834069.db2.gz JJDLJDXCJRJBHA-UHFFFAOYSA-N -1 0 692.857 3.662 40 30 KHEBRM Cc1cc2cc3c(cc2n2c(SCC(=O)N=C4C=CC(=S(=O)([O-])NCc5ccccc5)C=C4)nnc12)OCCO3 ZINC000409416040 1066288742 /nfs/dbraw/zinc/28/87/42/1066288742.db2.gz LJXIBIGVPHCQNS-UHFFFAOYSA-N -1 0 575.672 3.782 40 30 KHEBRM Cc1ccc(-n2ncc3c2ncnc3SCC(=O)N=C2C=CC(=S(=O)([O-])N3CCCCC3)C=C2)cc1 ZINC000409416076 1066834072 /nfs/dbraw/zinc/83/40/72/1066834072.db2.gz JRVJQFQEBRDTPS-UHFFFAOYSA-N -1 0 522.656 3.640 40 30 KHEBRM CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=C(NC[C@H]3CCCO3)C4=O)NC(=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]1C)C2=O ZINC001286671821 1066864609 /nfs/dbraw/zinc/86/46/09/1066864609.db2.gz MQJLPWFRJVAPSQ-XDWPDZNDSA-N -1 0 794.895 3.727 40 30 KHEBRM CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=C(NC[C@@H]3CCCO3)C4=O)NC(=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]1C)C2=O ZINC001286671822 1066864500 /nfs/dbraw/zinc/86/45/00/1066864500.db2.gz MQJLPWFRJVAPSQ-YQGIRCCLSA-N -1 0 794.895 3.727 40 30 KHEBRM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc([N+](=O)[O-])ccc1OCC(=O)[O-] ZINC001531111855 1066867162 /nfs/dbraw/zinc/86/71/62/1066867162.db2.gz BFOXPBXONMBQEN-RMORIDSASA-N -1 0 503.309 3.710 40 30 KHEBRM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cccc([N+](=O)[O-])c1OCC(=O)[O-] ZINC001531114757 1066867205 /nfs/dbraw/zinc/86/72/05/1066867205.db2.gz HPGCPUZEAGJMEA-RMORIDSASA-N -1 0 503.309 3.710 40 30 KHEBRM CN(C)c1ccc(/C=N\n2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c(OCC(=O)[O-])c1 ZINC001531123941 1066867273 /nfs/dbraw/zinc/86/72/73/1066867273.db2.gz MEOVIWQUWLGFFC-ROTLSHHCSA-N -1 0 501.381 3.868 40 30 KHEBRM COc1cc(/C=N\n2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc(OC)c1OCC(=O)[O-] ZINC001531123951 1066867231 /nfs/dbraw/zinc/86/72/31/1066867231.db2.gz QFCJJOMCRDLOGM-GATIEOLUSA-N -1 0 518.364 3.819 40 30 KHEBRM COc1cc(/C=N\n2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc([N+](=O)[O-])c1OCC(=O)[O-] ZINC001531169382 1066867921 /nfs/dbraw/zinc/86/79/21/1066867921.db2.gz CEOSNTBHNUAPFD-VROXFSQNSA-N -1 0 533.335 3.719 40 30 KHEBRM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC001531169534 1066867876 /nfs/dbraw/zinc/86/78/76/1066867876.db2.gz ZIFLQHZRKCSRCH-RMORIDSASA-N -1 0 503.309 3.710 40 30 KHEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)[O-])c(OC)c1 ZINC001531227156 1066868526 /nfs/dbraw/zinc/86/85/26/1066868526.db2.gz UYZLRWHSPMNXHA-BRJLIKDPSA-N -1 0 518.364 3.864 40 30 KHEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)[O-] ZINC001531229570 1066868577 /nfs/dbraw/zinc/86/85/77/1066868577.db2.gz CEOZEUHYYVZIKH-BCFXSHNWSA-N -1 0 503.309 3.926 40 30 KHEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)[O-] ZINC001531229574 1066868536 /nfs/dbraw/zinc/86/85/36/1066868536.db2.gz CEOZEUHYYVZIKH-RPCHLKFKSA-N -1 0 503.309 3.926 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC001531231681 1066868488 /nfs/dbraw/zinc/86/84/88/1066868488.db2.gz PKFSMIZEBVOEBM-BHGWPJFGSA-N -1 0 533.335 3.764 40 30 KHEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC001531259042 1066869045 /nfs/dbraw/zinc/86/90/45/1066869045.db2.gz SSHFVTUITLBRTC-BCFXSHNWSA-N -1 0 503.309 3.926 40 30 KHEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC001531259046 1066869079 /nfs/dbraw/zinc/86/90/79/1066869079.db2.gz SSHFVTUITLBRTC-RPCHLKFKSA-N -1 0 503.309 3.926 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)[O-] ZINC001531263050 1066869162 /nfs/dbraw/zinc/86/91/62/1066869162.db2.gz FRIPDIHWYLRJBN-LITAXMHPSA-N -1 0 503.309 3.754 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)[O-] ZINC001531263051 1066869005 /nfs/dbraw/zinc/86/90/05/1066869005.db2.gz FRIPDIHWYLRJBN-MIDUAYCOSA-N -1 0 503.309 3.754 40 30 KHEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC001531269148 1066869270 /nfs/dbraw/zinc/86/92/70/1066869270.db2.gz QHLZPHVMZIDJAU-FOKLQQMPSA-N -1 0 503.309 3.755 40 30 KHEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)[O-] ZINC001531269680 1066869912 /nfs/dbraw/zinc/86/99/12/1066869912.db2.gz CHYMUPKKXNZGPF-BCFXSHNWSA-N -1 0 503.309 3.926 40 30 KHEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)[O-] ZINC001531269681 1066869817 /nfs/dbraw/zinc/86/98/17/1066869817.db2.gz CHYMUPKKXNZGPF-RPCHLKFKSA-N -1 0 503.309 3.926 40 30 KHEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(=O)[O-] ZINC001531291693 1066870263 /nfs/dbraw/zinc/87/02/63/1066870263.db2.gz ZURAJZGTQJWCRP-DHRITJCHSA-N -1 0 501.381 3.913 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)[O-])c(OC)c1 ZINC001531297020 1066870372 /nfs/dbraw/zinc/87/03/72/1066870372.db2.gz CNJLVSGEGIDVFF-CJCQAYSXSA-N -1 0 518.364 3.863 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)[O-])c(OC)c1 ZINC001531297021 1066870417 /nfs/dbraw/zinc/87/04/17/1066870417.db2.gz CNJLVSGEGIDVFF-XIXVAHAYSA-N -1 0 518.364 3.863 40 30 KHEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)[O-] ZINC001531297563 1066870310 /nfs/dbraw/zinc/87/03/10/1066870310.db2.gz HRWDLJWVBCSAIH-FOKLQQMPSA-N -1 0 503.309 3.755 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)[O-])c([N+](=O)[O-])c1 ZINC001531311887 1066871068 /nfs/dbraw/zinc/87/10/68/1066871068.db2.gz HWWWBVWYXYQFHZ-LITAXMHPSA-N -1 0 503.309 3.754 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)[O-])c([N+](=O)[O-])c1 ZINC001531311891 1066870867 /nfs/dbraw/zinc/87/08/67/1066870867.db2.gz HWWWBVWYXYQFHZ-MIDUAYCOSA-N -1 0 503.309 3.754 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)[O-])c([N+](=O)[O-])c1 ZINC001531312256 1066871073 /nfs/dbraw/zinc/87/10/73/1066871073.db2.gz OXOHTYIMHIGBIH-IVWKQIGUSA-N -1 0 533.335 3.762 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)[O-])c([N+](=O)[O-])c1 ZINC001531312257 1066870966 /nfs/dbraw/zinc/87/09/66/1066870966.db2.gz OXOHTYIMHIGBIH-ZFILKEQLSA-N -1 0 533.335 3.762 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@H](C)C(=O)[O-] ZINC001531317755 1066870900 /nfs/dbraw/zinc/87/09/00/1066870900.db2.gz RHXMUBWLQATHNF-AZRQGOPLSA-N -1 0 501.381 3.912 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@@H](C)C(=O)[O-] ZINC001531317756 1066870959 /nfs/dbraw/zinc/87/09/59/1066870959.db2.gz RHXMUBWLQATHNF-XHCMJAMOSA-N -1 0 501.381 3.912 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)[O-] ZINC001531318362 1066871026 /nfs/dbraw/zinc/87/10/26/1066871026.db2.gz LFEAHHLCZJJRQM-LITAXMHPSA-N -1 0 503.309 3.754 40 30 KHEBRM CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)[O-] ZINC001531318364 1066870880 /nfs/dbraw/zinc/87/08/80/1066870880.db2.gz LFEAHHLCZJJRQM-MIDUAYCOSA-N -1 0 503.309 3.754 40 30 KHEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)[O-] ZINC001531318366 1066871093 /nfs/dbraw/zinc/87/10/93/1066871093.db2.gz LKAADQLYDRHRKW-FOKLQQMPSA-N -1 0 503.309 3.755 40 30 KHEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC001531340917 1066872260 /nfs/dbraw/zinc/87/22/60/1066872260.db2.gz WIKFYMZJQGGKOW-BHGWPJFGSA-N -1 0 533.335 3.764 40 30 KHEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC001531351591 1066872090 /nfs/dbraw/zinc/87/20/90/1066872090.db2.gz YOIHZEWMIFSHID-LYORIEDSSA-N -1 0 533.335 3.935 40 30 KHEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC001531351596 1066872251 /nfs/dbraw/zinc/87/22/51/1066872251.db2.gz YOIHZEWMIFSHID-ZCUUTASWSA-N -1 0 533.335 3.935 40 30 KHEBRM COCn1[n-]c(Br)nc1=NCCNC(=O)C[C@@H](c1ccc(O)c(OC)c1)C1C(=O)C[C@@H](C)[C@]2(Oc3c(c(OC)cc(OC)c3Cl)C2=O)C1=O ZINC001547138354 1066874017 /nfs/dbraw/zinc/87/40/17/1066874017.db2.gz IQEDZMQHWYROPP-HXXABOLISA-N -1 0 765.014 3.588 40 30 KHEBRM COCn1[n-]c(Br)nc1=NCCNC(=O)C[C@H](c1ccc(O)c(OC)c1)C1C(=O)C[C@@H](C)[C@]2(Oc3c(c(OC)cc(OC)c3Cl)C2=O)C1=O ZINC001547138355 1066874079 /nfs/dbraw/zinc/87/40/79/1066874079.db2.gz IQEDZMQHWYROPP-NGDUDCLGSA-N -1 0 765.014 3.588 40 30 KHEBRM CC(C)(C)C(=NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)[O-] ZINC001560407525 1066878309 /nfs/dbraw/zinc/87/83/09/1066878309.db2.gz KXKSNEURYUTLJN-GKSQLLNCSA-N -1 0 511.623 3.713 40 30 KHEBRM CC(C)(C)C(=NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)[O-] ZINC001560407526 1066878350 /nfs/dbraw/zinc/87/83/50/1066878350.db2.gz KXKSNEURYUTLJN-RUXCFCHASA-N -1 0 511.623 3.713 40 30 KHEBRM