smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc(/N=C\c2cc(Br)cc(Br)c2[O-])cc1-c1nc2ccccc2s1 ZINC000012360461 553359180 /nfs/dbraw/zinc/35/91/80/553359180.db2.gz WIYGTLSXYFERNI-RMORIDSASA-N -2 1 504.203 6.650 50 30 KKEAML O=S(=O)([O-])c1ccc(N=C2C=CC(=C(c3ccc(Nc4cccc(S(=O)(=O)[O-])c4)cc3)c3ccc(Nc4cccc(S(=O)(=O)[O-])c4)cc3)C=C2)cc1 ZINC000095615192 553705811 /nfs/dbraw/zinc/70/58/11/553705811.db2.gz QEJOESQJOWWNSS-UHFFFAOYSA-N -3 1 755.852 7.615 50 30 in-vitro KKEAML O=C(C1=C([O-])C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000029747398 553847023 /nfs/dbraw/zinc/84/70/23/553847023.db2.gz IUAWEQZFBRZKSQ-QFIPXVFZSA-N -2 1 586.478 6.034 50 30 KKEAML O=S(=O)([O-])c1ccc(N=C2C=CC(=C(c3ccc(Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c3ccc(Nc4ccc(S(=O)(=O)[O-])cc4)cc3)C=C2)cc1 ZINC000095100993 553699868 /nfs/dbraw/zinc/69/98/68/553699868.db2.gz RFKJHQXSLBUONF-UHFFFAOYSA-N -3 1 755.852 7.615 50 30 in-vitro KKEAML CCCCCCCCCCCCCCCCCC(=O)Nc1cc(=O)n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)[n-]1 ZINC000095603849 553705560 /nfs/dbraw/zinc/70/55/60/553705560.db2.gz UYEZDWWGFYJUOF-UHFFFAOYSA-N -2 1 613.821 8.154 50 30 KKEAML CCCCCCCCCCCCCCCCCC1=Nn2c3ccc(C(=O)[O-])cc3nc2[C@@H]1S(=O)(=O)[O-] ZINC000098050349 554173969 /nfs/dbraw/zinc/17/39/69/554173969.db2.gz ROBQHBPXOIYPMS-RUZDIDTESA-N -2 1 519.708 7.143 50 30 KKEAML Cc1cc(/C(c2ccccc2S(=O)(=O)[O-])=C2\C=C(C)C(=O)C(Br)=C2)cc(Br)c1[O-] ZINC000064454549 554511323 /nfs/dbraw/zinc/51/13/23/554511323.db2.gz HJZFRHKAXRLQSG-RGEXLXHISA-N -2 1 540.229 5.320 50 30 KKEAML Cc1cc(/C(c2ccccc2S(=O)(=O)[O-])=C2/C=C(C)C(=O)C(Br)=C2)cc(Br)c1[O-] ZINC000004256508 552452907 /nfs/dbraw/zinc/45/29/07/552452907.db2.gz HJZFRHKAXRLQSG-XMHGGMMESA-N -2 1 540.229 5.320 50 30 KKEAML Cc1ccc2oc(-c3cc(/N=C/c4cc(Cc5ccccc5Cl)cc(Br)c4[O-])ccc3[O-])nc2c1 ZINC000100539830 554412802 /nfs/dbraw/zinc/41/28/02/554412802.db2.gz IVUTZXKXTSUOFI-IBBHUPRXSA-N -2 1 547.836 7.972 50 30 KKEAML CCCCCCCCCCCCCCCCCC1=Nn2c3ccc(S(=O)(=O)[O-])cc3nc2[C@@H]1S(=O)(=O)[O-] ZINC000100664378 554439711 /nfs/dbraw/zinc/43/97/11/554439711.db2.gz ODSWOIJCXMWVDD-RUZDIDTESA-N -2 1 555.763 6.691 50 30 KKEAML CCCCCCCCCCCCCCCCCCN(C)c1ccc(C(=O)[O-])cc1NC(=O)CC(=O)c1ccc([O-])cc1 ZINC000101812546 554839992 /nfs/dbraw/zinc/83/99/92/554839992.db2.gz XPKWVKAFFLOITI-UHFFFAOYSA-N -2 1 580.810 9.000 50 30 KKEAML CCCCCCCCCCCCCCCCCC(=O)Nc1cc(=O)n(-c2ccc(Oc3ccccc3)cc2S(=O)(=O)[O-])[n-]1 ZINC000103001435 555201279 /nfs/dbraw/zinc/20/12/79/555201279.db2.gz BJVDVHHCUBDLGX-UHFFFAOYSA-N -2 1 613.821 8.154 50 30 KKEAML O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)c1 ZINC000009374259 553250697 /nfs/dbraw/zinc/25/06/97/553250697.db2.gz CTBCQTAEALPDIT-YDJIHCHBSA-N -2 1 512.743 5.427 50 30 KKEAML O=C([O-])c1cccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)c1 ZINC000009374259 553250699 /nfs/dbraw/zinc/25/06/99/553250699.db2.gz CTBCQTAEALPDIT-YDJIHCHBSA-N -2 1 512.743 5.427 50 30 KKEAML CCCCCCCCCCCCCCCCCC[C@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1)C(=O)[O-] ZINC000100725386 554456614 /nfs/dbraw/zinc/45/66/14/554456614.db2.gz SUQOUTWTBDDPGD-AREMUKBSSA-N -2 1 527.750 7.596 50 30 KKEAML [O-]c1c(Br)cc(/C=N/c2ccc(Cl)c(-c3nc4ccccc4o3)c2)c([O-])c1Br ZINC000003657993 552405599 /nfs/dbraw/zinc/40/55/99/552405599.db2.gz LUUNDCWYEBCSOK-PGGKNCGUSA-N -2 1 522.580 6.835 50 30 KKEAML O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000020357564 553642633 /nfs/dbraw/zinc/64/26/33/553642633.db2.gz KARUIJNHIKDQSY-FQEVSTJZSA-N -2 1 512.743 5.584 50 30 KKEAML O=C([O-])c1cccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000020357564 553642637 /nfs/dbraw/zinc/64/26/37/553642637.db2.gz KARUIJNHIKDQSY-FQEVSTJZSA-N -2 1 512.743 5.584 50 30 KKEAML CCCCCCCCCCCCCCCCCC1=Nn2c3ccc(C(=O)[O-])cc3nc2[C@H]1S(=O)(=O)[O-] ZINC000098050350 554174072 /nfs/dbraw/zinc/17/40/72/554174072.db2.gz ROBQHBPXOIYPMS-VWLOTQADSA-N -2 1 519.708 7.143 50 30 KKEAML CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccccc1[O-] ZINC000150386533 571469333 /nfs/dbraw/zinc/46/93/33/571469333.db2.gz ILDRBWILVNXPIH-LBLSPRKJSA-N -3 1 690.907 10.548 50 30 KKEAML CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)[O-])cc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1 ZINC000150596850 571522323 /nfs/dbraw/zinc/52/23/23/571522323.db2.gz XNMBKMGERKILAH-UHFFFAOYSA-N -2 1 722.970 10.000 50 30 KKEAML CCCCCCCCCCC/C=C/CCCCC[C@@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1)C(=O)[O-] ZINC000097950065 553803449 /nfs/dbraw/zinc/80/34/49/553803449.db2.gz ZTJKYXYHCNKSJH-JYSHFMIGSA-N -2 1 525.734 7.372 50 30 KKEAML CCCCCCCCCCCCCCCCCc1cc(=O)n(-c2ccc(Oc3ccc(OCC)cc3)c(S(=O)(=O)[O-])c2)[n-]1 ZINC000043587302 554298770 /nfs/dbraw/zinc/29/87/70/554298770.db2.gz NXAUEXYFBZEKAE-UHFFFAOYSA-N -2 1 614.849 9.479 50 30 KKEAML Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNCCCCCC(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CNCCCCCC(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150346232 562843229 /nfs/dbraw/zinc/84/32/29/562843229.db2.gz FUPDMJQIVFSMNG-RSSRHXQMSA-N -3 1 744.882 7.548 50 30 biogenic KKEAML [O-]c1c(Br)cc(/C=N/c2ccc3oc(-c4cccc(I)c4)nc3c2)c([O-])c1Br ZINC000150351450 571462258 /nfs/dbraw/zinc/46/22/58/571462258.db2.gz TXUNGPOIRBGQIR-PGGKNCGUSA-N -2 1 614.031 6.786 50 30 KKEAML O=C(CCCOc1ccc(Cl)cc1Cl)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3Cl)cc2)cc1 ZINC000097940305 553764323 /nfs/dbraw/zinc/76/43/23/553764323.db2.gz FAWGVQOPDOVRDA-UHFFFAOYSA-N -2 1 789.543 8.403 50 30 KKEAML O=C([O-])c1cccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000097966764 553909976 /nfs/dbraw/zinc/90/99/76/553909976.db2.gz ZGHGHFROYVJYFM-FQEVSTJZSA-N -2 1 557.194 5.693 50 30 KKEAML Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNCc1cccnc1)C(=O)C(=O)C3C(C)C)C(=CNCc1cccnc1)C(=O)C(=O)C2C(C)C ZINC000150341524 565200015 /nfs/dbraw/zinc/20/00/15/565200015.db2.gz DJHCDIWLAHHXHW-NAZWXXJZSA-N -2 1 698.820 7.449 50 30 biogenic,in-vitro KKEAML Cc1ccc2oc(-c3ccc(N=Cc4cc(Br)cc(Br)c4[O-])cc3[O-])nc2c1 ZINC000252628794 572271011 /nfs/dbraw/zinc/27/10/11/572271011.db2.gz SYAFGPAMPAUXCG-UHFFFAOYSA-N -2 1 502.162 6.490 50 30 KKEAML CCCCCCCCCCCCCCCCCCN(C(=O)c1ccc2ccccc2c1[O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000100308834 554297914 /nfs/dbraw/zinc/29/79/14/554297914.db2.gz OBCOPYLXZAHBGX-UHFFFAOYSA-N -3 1 603.800 9.850 50 30 KKEAML CCCCCCCCCCCCCCCCCc1cc(=O)n(-c2ccc(Cl)c(S(=O)(=O)[O-])c2)[n-]1 ZINC000100686825 554449513 /nfs/dbraw/zinc/44/95/13/554449513.db2.gz WVUGJBXYJIKLKA-UHFFFAOYSA-N -2 1 513.144 7.941 50 30 KKEAML CCCCCCCCCCCCCCCCCCN(C(=O)c1cc(Br)c2ccccc2c1O)c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000150390420 571472694 /nfs/dbraw/zinc/47/26/94/571472694.db2.gz BWFPPIJUUNGFFU-UHFFFAOYSA-N -2 1 682.696 10.613 50 30 KKEAML COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1c(c(=O)[n-]n1C(C)C)[C@H]2c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1 ZINC000824567290 1071282203 /nfs/dbraw/zinc/28/22/03/1071282203.db2.gz PVDVRLSYSLDBAN-SXQDCVFXSA-N -2 1 694.524 6.886 50 30 KKEAML Cc1ccc(-c2nc3cc(/N=C/c4cc(Br)c([O-])c(Br)c4[O-])ccc3o2)cc1C ZINC000003113632 552290092 /nfs/dbraw/zinc/29/00/92/552290092.db2.gz SAMQDDMIOXDPFY-KIBLKLHPSA-N -2 1 516.189 6.798 50 30 KKEAML O=C([O-])c1cccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccc(Br)cc2)c1 ZINC000006445360 552587656 /nfs/dbraw/zinc/58/76/56/552587656.db2.gz XBZFFYMTISFXMQ-YDJIHCHBSA-N -2 1 557.194 5.536 50 30 KKEAML O=S(=O)([O-])c1ccccc1Nc1ccc(C(c2ccc(Nc3ccccc3S(=O)(=O)[O-])cc2)=C2C=CC(=[NH+]c3ccccc3S(=O)(=O)[O-])C=C2)cc1 ZINC000095851114 553713946 /nfs/dbraw/zinc/71/39/46/553713946.db2.gz MVPQGXLTLMQOIQ-UHFFFAOYSA-N -2 1 755.852 7.615 50 30 KKEAML O=C(C1=C([O-])C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000029747397 553846895 /nfs/dbraw/zinc/84/68/95/553846895.db2.gz IUAWEQZFBRZKSQ-JOCHJYFZSA-N -2 1 586.478 6.034 50 30 KKEAML CCCCCCCCCCCCCCCCCC[C@@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1)C(=O)[O-] ZINC000100725389 554456711 /nfs/dbraw/zinc/45/67/11/554456711.db2.gz SUQOUTWTBDDPGD-SANMLTNESA-N -2 1 527.750 7.596 50 30 KKEAML CCCCCCCCCCCCCCCCCc1cc(=O)n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)[n-]1 ZINC000100307640 554296053 /nfs/dbraw/zinc/29/60/53/554296053.db2.gz NUVIBPSQTHIMKV-UHFFFAOYSA-N -2 1 570.796 9.080 50 30 KKEAML CCCCCCCCCCCCc1ccc(N(C(=O)c2ccc3ccccc3c2[O-])c2ccc(C(=O)[O-])cc2)cc1 ZINC000102054379 554872409 /nfs/dbraw/zinc/87/24/09/554872409.db2.gz MJGRJOBTBCIKCK-UHFFFAOYSA-N -2 1 551.727 9.686 50 30 KKEAML CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccccc1[O-] ZINC000150386534 571469372 /nfs/dbraw/zinc/46/93/72/571469372.db2.gz ILDRBWILVNXPIH-DUUIQBMXSA-N -3 1 690.907 10.548 50 30 KKEAML CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)CC(=O)Nc1cc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cc(C(=O)[O-])c2)ccc1Cl ZINC000150390437 571472752 /nfs/dbraw/zinc/47/27/52/571472752.db2.gz REKKSJAUNZHFPZ-UHFFFAOYSA-N -3 1 785.400 10.389 50 30 KKEAML CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)[O-])c2ccccc2c1O ZINC000150393863 571475371 /nfs/dbraw/zinc/47/53/71/571475371.db2.gz DYKYJDVKAMTRED-UHFFFAOYSA-N -2 1 704.952 8.989 50 30 KKEAML O=C([O-])C[C@@H](c1cccc(OCc2ccccn2)c1)c1c2c(ccc1[O-])C(=O)/C(=C/c1cc(F)c(F)c(F)c1)O2 ZINC000253415185 572289117 /nfs/dbraw/zinc/28/91/17/572289117.db2.gz ZXRGSNGFAOIGPQ-WHSZKSQWSA-N -2 1 547.485 6.006 50 30 KKEAML CCCCCCCCCCCCCCCCCCN(C(=O)c1ccc2ccccc2c1[O-])c1cccc(C(=O)[O-])c1 ZINC000103001657 1070932395 /nfs/dbraw/zinc/93/23/95/1070932395.db2.gz KKCWFAKLNYKZEC-UHFFFAOYSA-N -2 1 559.791 10.152 50 30 KKEAML [O-]c1c(Br)cc(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c([O-])c1Br ZINC000003115214 552290359 /nfs/dbraw/zinc/29/03/59/552290359.db2.gz OWFYAYPHPMBUAK-ZNLRHDTNSA-N -2 1 557.025 7.488 50 30 KKEAML CCCCCCCCCCC/C=C/CCCCC[C@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1)C(=O)[O-] ZINC000097950066 553803420 /nfs/dbraw/zinc/80/34/20/553803420.db2.gz ZTJKYXYHCNKSJH-WUZNFDRSSA-N -2 1 525.734 7.372 50 30 KKEAML Cc1cccc2oc(-c3ccc(/N=C/c4cc(Br)c([O-])c(Br)c4[O-])cc3)nc21 ZINC000003114057 552290120 /nfs/dbraw/zinc/29/01/20/552290120.db2.gz OTPAQVVNTZOOQE-YSURURNPSA-N -2 1 502.162 6.490 50 30 KKEAML O=C([O-])c1cccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000006445374 552587653 /nfs/dbraw/zinc/58/76/53/552587653.db2.gz XBZFFYMTISFXMQ-NHFXJNLRSA-N -2 1 557.194 5.536 50 30 KKEAML O=C([O-])c1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C([O-])C(=O)N2c2ccc(Br)cc2)c1 ZINC000008385606 552991158 /nfs/dbraw/zinc/99/11/58/552991158.db2.gz BYKPKSAUTPHETQ-HXUWFJFHSA-N -2 1 557.194 5.693 50 30 KKEAML O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000009374262 553250672 /nfs/dbraw/zinc/25/06/72/553250672.db2.gz CTBCQTAEALPDIT-NHFXJNLRSA-N -2 1 512.743 5.427 50 30 KKEAML O=C([O-])c1cccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000009374262 553250673 /nfs/dbraw/zinc/25/06/73/553250673.db2.gz CTBCQTAEALPDIT-NHFXJNLRSA-N -2 1 512.743 5.427 50 30 KKEAML O=C([O-])c1cccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccc(Br)cc2)c1 ZINC000097966763 553910006 /nfs/dbraw/zinc/91/00/06/553910006.db2.gz ZGHGHFROYVJYFM-HXUWFJFHSA-N -2 1 557.194 5.693 50 30 KKEAML [O-]C(c1ccc2c(c1)C=Cc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1N2)(C(F)(F)F)C(F)(F)F ZINC000103542917 555439347 /nfs/dbraw/zinc/43/93/47/555439347.db2.gz OLPSZVBYLVEAGY-UHFFFAOYSA-N -2 1 525.289 6.538 50 30 KKEAML O=C([O-])C[C@H](c1cccc(OCc2ccccn2)c1)c1c2c(ccc1[O-])C(=O)/C(=C/c1cc(F)c(F)c(F)c1)O2 ZINC000253415184 572289185 /nfs/dbraw/zinc/28/91/85/572289185.db2.gz ZXRGSNGFAOIGPQ-NJCFKQHQSA-N -2 1 547.485 6.006 50 30 KKEAML [O-]c1c(Br)cc(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)c([O-])c1Br ZINC000003113101 552289899 /nfs/dbraw/zinc/28/98/99/552289899.db2.gz GEEYOIPECIZCHS-PGGKNCGUSA-N -2 1 506.125 6.321 50 30 KKEAML CCCCCCCCCCCCCCCCCCOc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc3ccccc3c2[O-])c1 ZINC000097950609 553805041 /nfs/dbraw/zinc/80/50/41/553805041.db2.gz MPOWTFWMINMSNX-UHFFFAOYSA-N -2 1 721.404 11.892 50 30 KKEAML [O-]c1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])cc1-c1nc2ccccc2o1 ZINC000100539823 554412783 /nfs/dbraw/zinc/41/27/83/554412783.db2.gz ROYLLRNWCLAIQL-FJEPWZHXSA-N -2 1 533.809 7.663 50 30 KKEAML CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)CC(=O)Nc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)ccc1Cl ZINC000150496488 571518134 /nfs/dbraw/zinc/51/81/34/571518134.db2.gz QOBYUJJXLJICGY-UHFFFAOYSA-N -3 1 785.400 10.389 50 30 KKEAML COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1c(c(=O)[n-]n1C(C)C)[C@@H]2c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1 ZINC000824567283 1071282167 /nfs/dbraw/zinc/28/21/67/1071282167.db2.gz PVDVRLSYSLDBAN-DEVWWYPJSA-N -2 1 694.524 6.886 50 30 KKEAML [O-]c1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])cc1-c1nc2ccccc2s1 ZINC000009553718 553278527 /nfs/dbraw/zinc/27/85/27/553278527.db2.gz UXWBKIUTUMJRSN-MUFRIFMGSA-N -2 1 515.432 7.478 50 30 KKEAML O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)c1 ZINC000020357566 553642676 /nfs/dbraw/zinc/64/26/76/553642676.db2.gz KARUIJNHIKDQSY-HXUWFJFHSA-N -2 1 512.743 5.584 50 30 KKEAML O=C([O-])c1cccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)c1 ZINC000020357566 553642677 /nfs/dbraw/zinc/64/26/77/553642677.db2.gz KARUIJNHIKDQSY-HXUWFJFHSA-N -2 1 512.743 5.584 50 30 KKEAML CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)[O-])cc1NC(=O)c1ccc2ccccc2c1[O-] ZINC000100308904 554297852 /nfs/dbraw/zinc/29/78/52/554297852.db2.gz UGGBEBIJLHFSIP-UHFFFAOYSA-N -2 1 624.888 9.742 50 30 KKEAML CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)CC(=O)Nc1cccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c1 ZINC000150475042 571510692 /nfs/dbraw/zinc/51/06/92/571510692.db2.gz RZKRRPNSZGSDHP-UHFFFAOYSA-N -2 1 706.946 10.037 50 30 KKEAML Cc1ccc2oc(-c3cc(/N=C/c4cc(Cc5ccccc5)cc(Br)c4[O-])ccc3[O-])nc2c1 ZINC000001947855 551735175 /nfs/dbraw/zinc/73/51/75/551735175.db2.gz OGIMEFAHGRXNOU-OKCVXOCRSA-N -2 1 513.391 7.318 50 30 KKEAML O=C([O-])c1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C([O-])C(=O)N2c2ccc(Br)cc2)c1 ZINC000008385609 552991127 /nfs/dbraw/zinc/99/11/27/552991127.db2.gz BYKPKSAUTPHETQ-FQEVSTJZSA-N -2 1 557.194 5.693 50 30 KKEAML COc1ccc([N-]S(=O)(=O)c2cccc(N=NC(C(=O)c3ccccc3)=C([O-])c3ccccc3)c2)cc1Br ZINC000097982659 554004341 /nfs/dbraw/zinc/00/43/41/554004341.db2.gz BZEIFLWOWVENNZ-UHFFFAOYSA-N -2 1 592.471 5.792 50 30 KKEAML CCCCCCCCCCCCCCCCCCCCc1cc(=O)n(-c2ccc(S(=O)(=O)[O-])cc2N)[n-]1 ZINC000098050390 554174427 /nfs/dbraw/zinc/17/44/27/554174427.db2.gz PADURSPJUMDAOR-UHFFFAOYSA-N -2 1 535.795 8.040 50 30 KKEAML CCCCCCCCCCCCCCCCCC1=Nn2c3ccc(S(=O)(=O)[O-])cc3nc2[C@H]1S(=O)(=O)[O-] ZINC000100664379 554439682 /nfs/dbraw/zinc/43/96/82/554439682.db2.gz ODSWOIJCXMWVDD-VWLOTQADSA-N -2 1 555.763 6.691 50 30 KKEAML CCCCCCCCCCCCCCCCCc1cc(=O)n(-c2nc3cc(C(=O)[O-])cc(C(=O)[O-])c3s2)[nH]1 ZINC000101509280 554792047 /nfs/dbraw/zinc/79/20/47/554792047.db2.gz FJWDPUWRICSRMM-UHFFFAOYSA-N -2 1 543.730 8.047 50 30 KKEAML CCCCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)cc1S(=O)(=O)[O-] ZINC000150546552 571520784 /nfs/dbraw/zinc/52/07/84/571520784.db2.gz UEQBBRDAXXHZEH-UHFFFAOYSA-N -2 1 722.970 10.000 50 30 KKEAML Cc1cc(C(c2ccc(Nc3ccc(S(=O)(=O)[O-])cc3)cc2)=C2C=CC(=Nc3cccc(S(=O)(=O)[O-])c3)C=C2)c(S(=O)(=O)[O-])cc1N ZINC000150639697 571524553 /nfs/dbraw/zinc/52/45/53/571524553.db2.gz KRXHEIDZYPPNQW-UHFFFAOYSA-N -3 1 693.781 5.762 50 30 KKEAML