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(Br)cc1/C=N/c1cccc2c(/N=C/c3cc(Br)ccc3[O-])cccc12 ZINC000002895168 552211907 /nfs/dbraw/zinc/21/19/07/552211907.db2.gz LYPOGLCDTAKORP-OCHFTUDZSA-N -2 3 524.212 7.277 50 30 KKEAHL COc1cc(Br)c(Br)c(/C=N/c2ccc(-c3nc4ccccc4o3)c([O-])c2)c1[O-] ZINC000003083390 552285840 /nfs/dbraw/zinc/28/58/40/552285840.db2.gz QZIHQQVDHNAILA-YSURURNPSA-N -2 3 518.161 6.190 50 30 KKEAHL O=[N+]([O-])c1ccc([O-])c(/C=N/c2cc(Cc3ccc([O-])c(/N=C/c4cc([N+](=O)[O-])ccc4[O-])c3)ccc2[O-])c1 ZINC000003091140 552286667 /nfs/dbraw/zinc/28/66/67/552286667.db2.gz SSECRULXHDRPDE-RABJZLPGSA-N -4 3 528.477 5.417 50 30 KKEAHL Cc1cc(Br)c([O-])c(/C=N/c2ccc(-c3ccc(/N=C/c4cc(C)cc(Br)c4[O-])c(C)c3)cc2C)c1 ZINC000004017880 552428869 /nfs/dbraw/zinc/42/88/69/552428869.db2.gz NZTLDGSTIMQBJC-KXJQYHRCSA-N -2 3 606.358 9.025 50 30 KKEAHL CC(C)(C)c1cc(Br)c([O-])c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(Br)c2[O-])c1 ZINC000008397849 552997850 /nfs/dbraw/zinc/99/78/50/552997850.db2.gz GKAZTXGRLZTVSO-OZXDELKGSA-N -2 3 592.416 8.067 50 30 KKEAHL C=C1[C@H](C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)[C@@H]1C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000008431388 553022900 /nfs/dbraw/zinc/02/29/00/553022900.db2.gz CTQDSJRNXOQIJW-RNPORBBMSA-N -2 3 630.748 5.284 50 30 KKEAHL O=C(Nc1ccccc1Cl)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cc([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000008576579 553078388 /nfs/dbraw/zinc/07/83/88/553078388.db2.gz IVWJAPWUSPRSNC-UHFFFAOYSA-N -2 3 578.018 5.856 50 30 KKEAHL COc1ccc(Nc2nc(N=NCc3ccc(-c4ccc(C(=O)[O-])cc4)o3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000008872794 553174139 /nfs/dbraw/zinc/17/41/39/553174139.db2.gz ASMYBFBBAROIAG-MWLSYYOVSA-N -2 3 566.534 5.680 50 30 KKEAHL CC1(C)SC(=S)N(/N=C/c2c([O-])ccc3ccccc32)[C@H]1N([O-])C(=O)Nc1ccc(Cl)cc1 ZINC000008951409 553193553 /nfs/dbraw/zinc/19/35/53/553193553.db2.gz IGMUVMWWKMYOIT-HMHIXTCJSA-N -2 3 501.033 5.894 50 30 KKEAHL Cc1cc(C)c(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000017198007 553590193 /nfs/dbraw/zinc/59/01/93/553590193.db2.gz OPKCTTLIKPPXMQ-HSZRJFAPSA-N -2 3 520.379 5.855 50 30 KKEAHL Cc1cc(C)c(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000017198007 553590194 /nfs/dbraw/zinc/59/01/94/553590194.db2.gz OPKCTTLIKPPXMQ-HSZRJFAPSA-N -2 3 520.379 5.855 50 30 KKEAHL CC(C)(C)c1ccc([O-])c(/N=C/c2cc(I)cc(I)c2[O-])c1 ZINC000100368518 554354462 /nfs/dbraw/zinc/35/44/62/554354462.db2.gz NEUFTQDIGCJOID-AWQFTUOYSA-N -2 3 521.136 5.355 50 30 KKEAHL CCCCCCCCCCCCCCCCCCn1c2ccc(S(=O)(=O)[O-])cc2nc1-c1ccc2ccccc2c1[O-] ZINC000102054390 554872435 /nfs/dbraw/zinc/87/24/35/554872435.db2.gz DRQKXDPEQDMJLI-UHFFFAOYSA-N -2 3 592.846 10.070 50 30 KKEAHL Cc1ccc(Nc2nc(N=NCc3cc(I)cc(I)c3[O-])nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000150350218 571461761 /nfs/dbraw/zinc/46/17/61/571461761.db2.gz QTERUPQFIDWWNY-KKMKTNMSSA-N -2 3 722.285 6.245 50 30 KKEAHL [O-]c1cc2ccccc2cc1-c1nc2cc(/N=C/c3cc(I)cc(I)c3[O-])ccc2o1 ZINC000150353363 571462688 /nfs/dbraw/zinc/46/26/88/571462688.db2.gz MFIITTNIUCNVDU-KKMKTNMSSA-N -2 3 632.195 7.019 50 30 KKEAHL CCCCCCCCCCCCCCCCCCN(C)c1ccc(C(=O)[O-])cc1NC(=O)C1=CC(=NNc2cc(C(=O)OC)ccc2[O-])c2ccccc2C1=O ZINC000150393173 571474893 /nfs/dbraw/zinc/47/48/93/571474893.db2.gz KTYHNEMOXSHJAB-QJGAVIKSSA-N -2 3 766.980 12.101 50 30 KKEAHL Cc1ccc(NC=C2C(=O)C(=O)C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4[O-])C(=CNc4ccc(C)c(C)c4)C(=O)C(=O)C5C(C)C)c([O-])c32)cc1C ZINC000150473952 571510400 /nfs/dbraw/zinc/51/04/00/571510400.db2.gz LHXHQVQUMQFBOY-NBDJWBGESA-N -2 3 724.898 10.537 50 30 KKEAHL [O-]c1c(Br)cc(Br)cc1C=Nc1ccc(-c2nc3ccc(N=Cc4cc(Br)cc(Br)c4[O-])cc3[nH]2)cc1 ZINC000252623105 572269843 /nfs/dbraw/zinc/26/98/43/572269843.db2.gz OKIKXDSJDNFRPA-UHFFFAOYSA-N -2 3 748.067 9.192 50 30 KKEAHL Cc1ccc2oc(-c3cc(N=Cc4cc(Br)c([O-])c(Br)c4[O-])ccc3Cl)nc2c1 ZINC000252624132 572270100 /nfs/dbraw/zinc/27/01/00/572270100.db2.gz PHERLOYLBGDWEJ-UHFFFAOYSA-N -2 3 536.607 7.143 50 30 KKEAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)[N-]c3ccccc3C)ccc1-2 ZINC000000910236 551570564 /nfs/dbraw/zinc/57/05/64/551570564.db2.gz PNWOKFNNUJWEBQ-UHFFFAOYSA-N -3 3 533.631 5.112 50 30 KKEAHL CC1(C)SC(=S)N(/N=C/c2c([O-])ccc3ccccc32)[C@H]1N([O-])C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000002266714 552085394 /nfs/dbraw/zinc/08/53/94/552085394.db2.gz UQUSFDNWGMJVLL-HTHFWCIQSA-N -2 3 535.478 6.548 50 30 KKEAHL COc1cccc(-c2nc3cc(/N=C/c4c(C)c(Br)c([O-])c(Br)c4[O-])ccc3o2)c1 ZINC000003083648 552285865 /nfs/dbraw/zinc/28/58/65/552285865.db2.gz SVGNXCYXZQODCB-KIBLKLHPSA-N -2 3 532.188 6.499 50 30 KKEAHL [O-]c1ccc(Br)cc1/C=N\c1ccccc1OCCOc1ccccc1/N=C\c1cc(Br)ccc1[O-] ZINC000004577412 552468719 /nfs/dbraw/zinc/46/87/19/552468719.db2.gz VVKIOXHCCYJNIZ-KUUUIRGPSA-N -2 3 610.302 7.582 50 30 KKEAHL C=C1[C@H](C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)[C@H]1C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000008431397 553022918 /nfs/dbraw/zinc/02/29/18/553022918.db2.gz CTQDSJRNXOQIJW-KYJUHHDHSA-N -2 3 630.748 5.284 50 30 KKEAHL C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c([O-])ccc3c2occ(-c2ccc([O-])cc2)c3=O)cc1Cl ZINC000096115197 553725753 /nfs/dbraw/zinc/72/57/53/553725753.db2.gz LFIFDWZNHVLGIQ-OAQYLSRUSA-N -2 3 520.965 6.175 50 30 biogenic KKEAHL CC12CC3(C)CC(C)(C1)CC(c1ccc([O-])c(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])c1)(C2)C3 ZINC000027469884 553825842 /nfs/dbraw/zinc/82/58/42/553825842.db2.gz AKIMDTZVUWOLCB-HIUVJMHLSA-N -2 3 513.432 7.157 50 30 KKEAHL [O-]c1ccc(/N=C\c2cc(I)cc(I)c2[O-])cc1-c1nc2ccccc2s1 ZINC000100044776 554193204 /nfs/dbraw/zinc/19/32/04/554193204.db2.gz NCHHDYJNJXYVOF-RMORIDSASA-N -2 3 598.203 6.334 50 30 KKEAHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNC1=NCCS1)C(=O)C(=O)C3C(C)C)C(=CNC1=NCCS1)C(=O)C(=O)C2C(C)C ZINC000150473917 571510379 /nfs/dbraw/zinc/51/03/79/571510379.db2.gz VWHSZZDXGHTBFJ-JZTLMNBPSA-N -2 3 686.856 6.464 50 30 biogenic KKEAHL CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(Nc3[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc([O-])cc3Cl)c2)C1=O ZINC000254764550 572303510 /nfs/dbraw/zinc/30/35/10/572303510.db2.gz MBZDNWOFYBFREC-DJRZPZLQSA-N -2 3 893.184 14.115 50 30 KKEAHL Cc1ccccc1NC=C1C(=O)C(=O)C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3[O-])C(=CNc3ccccc3C)C(=O)C(=O)C4C(C)C)c([O-])c21 ZINC000150341874 291989525 /nfs/dbraw/zinc/98/95/25/291989525.db2.gz MCXDMGNXXINCKU-NAZWXXJZSA-N -2 3 696.844 9.920 50 30 biogenic,in-vitro KKEAHL CCOc1cc(Br)c(Br)c(/C=N/c2ccc([O-])c(-c3nc4cc(C)ccc4o3)c2)c1[O-] ZINC000001955157 551735793 /nfs/dbraw/zinc/73/57/93/551735793.db2.gz XBIOMIZYUUBOQB-KBKYJPHKSA-N -2 3 546.215 6.889 50 30 KKEAHL COc1cc(Br)c(Br)c(/C=N/c2ccc([O-])c(-c3nc4ccccc4o3)c2)c1[O-] ZINC000002751400 552175997 /nfs/dbraw/zinc/17/59/97/552175997.db2.gz UNIZFNZVGMYOKL-YSURURNPSA-N -2 3 518.161 6.190 50 30 KKEAHL Cc1ccc2sc(-c3ccc(/N=C/c4c(C)c(Br)c([O-])c(Br)c4[O-])cc3)nc2c1 ZINC000003090325 552286727 /nfs/dbraw/zinc/28/67/27/552286727.db2.gz CFWIPDHCGKJICO-KIBLKLHPSA-N -2 3 532.257 7.267 50 30 KKEAHL O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cc(I)cc(I)c3[O-])nc(N3CCCCCC3)n2)cc1 ZINC000008403644 553006365 /nfs/dbraw/zinc/00/63/65/553006365.db2.gz KZKOOPCGOYQMNG-DHRITJCHSA-N -2 3 700.279 5.265 50 30 KKEAHL CC1(C)SC(=S)N(/N=C/c2c([O-])ccc3ccccc32)[C@@H]1N([O-])C(=O)Nc1ccc(Cl)cc1 ZINC000008951410 553193567 /nfs/dbraw/zinc/19/35/67/553193567.db2.gz IGMUVMWWKMYOIT-ORBAKXMTSA-N -2 3 501.033 5.894 50 30 KKEAHL [O-]c1ccc(/N=C\c2cc(Cl)cc(I)c2[O-])cc1-c1nc2ccccc2s1 ZINC000015134294 553528194 /nfs/dbraw/zinc/52/81/94/553528194.db2.gz KDFCGNPQKUBLQK-RMORIDSASA-N -2 3 506.752 6.383 50 30 KKEAHL O=[N+]([O-])c1c(/C=N/c2ccccc2)oc(-c2c([O-])ccc3ccccc32)c1-c1c([O-])ccc2ccccc21 ZINC000017223137 553590909 /nfs/dbraw/zinc/59/09/09/553590909.db2.gz WXDGLWDETSFPKY-KCSSXMTESA-N -2 3 500.510 7.990 50 30 KKEAHL CN(C(=O)c1ccco1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1C([O-])(C(F)(F)F)C(F)(F)F ZINC000097950363 553804001 /nfs/dbraw/zinc/80/40/01/553804001.db2.gz QCYYBPPAVYBCSU-UHFFFAOYSA-N -2 3 533.265 5.181 50 30 KKEAHL [O-]c1ccc(Cc2ccc([O-])c(/N=C/c3cc(Cl)cc(I)c3[O-])c2)cc1/N=C/c1cc(Cl)cc(I)c1[O-] ZINC000097955556 553831348 /nfs/dbraw/zinc/83/13/48/553831348.db2.gz FWQHXHYPGKGXPZ-VVKIDXDZSA-N -4 3 759.165 8.117 50 30 KKEAHL Cc1cc(C)cc(C(C(=O)N([O-])[C@@H]2CCCC[C@H]2N([O-])C(=O)C(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1 ZINC000100532471 554410833 /nfs/dbraw/zinc/41/08/33/554410833.db2.gz UXJIDQVUTGVBNI-XPSQVAKYSA-N -2 3 646.872 8.865 50 30 KKEAHL CCCCCCCCCCC/C(=N/N=C(/CCCCCCCCCCC)c1cc(Cl)ccc1[O-])c1cc(Cl)ccc1[O-] ZINC000102302290 554908622 /nfs/dbraw/zinc/90/86/22/554908622.db2.gz UXWADWRORGSQHG-LYDIVBJWSA-N -2 3 617.746 12.440 50 30 KKEAHL CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(CN3CCOCC3)c2[O-])c([O-])c(CN2CCOCC2)c1 ZINC000102320260 554911806 /nfs/dbraw/zinc/91/18/06/554911806.db2.gz ZSDPYCVORQDIHQ-DSANSEMASA-N -2 3 632.890 6.206 50 30 KKEAHL C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c3oc(-c4ccccc4)cc([O-])c-3c([O-])c(O)c2=O)cc1OC ZINC000108451032 571425486 /nfs/dbraw/zinc/42/54/86/571425486.db2.gz OOILVXIFJPWHBA-LJQANCHMSA-N -2 3 532.545 5.235 50 30 biogenic KKEAHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNc1cccnc1)C(=O)C(=O)C3C(C)C)C(=CNc1cccnc1)C(=O)C(=O)C2C(C)C ZINC000150349513 571461512 /nfs/dbraw/zinc/46/15/12/571461512.db2.gz ITNHUUOKXSRBTQ-HJTNQMAYSA-N -2 3 670.766 8.093 50 30 biogenic KKEAHL Cc1cccc(NC=C2C(=O)C(=O)C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4[O-])C(=CNc4cccc(C)c4C)C(=O)C(=O)C5C(C)C)c([O-])c32)c1C ZINC000150473978 571510385 /nfs/dbraw/zinc/51/03/85/571510385.db2.gz CATWIKIREQNSGK-CDSIFPFTSA-N -2 3 724.898 10.537 50 30 KKEAHL CCCCCCCCCCCCCCc1sc(NC(=O)c2c([O-])[n-]c3ccccc3c2=O)nc1-c1ccccc1 ZINC000299738182 572133439 /nfs/dbraw/zinc/13/34/39/572133439.db2.gz GXKNTIVEUMXIMM-UHFFFAOYSA-N -2 3 559.776 9.265 50 30 KKEAHL CCOc1cc(-c2nc3ccccn3c2N=Cc2cc(Br)cc(Br)c2[O-])ccc1[O-] ZINC000252595363 572266899 /nfs/dbraw/zinc/26/68/99/572266899.db2.gz CAJHXOCCVUZDGL-UHFFFAOYSA-N -2 3 531.204 6.087 50 30 KKEAHL CCCCN(CCCC)c1nc(N=NCc2cc(Br)cc(Br)c2[O-])nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000252616608 572268749 /nfs/dbraw/zinc/26/87/49/572268749.db2.gz KBQOVAPEXBWKTR-UHFFFAOYSA-N -2 3 636.349 6.607 50 30 KKEAHL O=C([O-])c1ccc(-c2ccc(CN=Nc3nc([N-]c4ccc([N+](=O)[O-])cc4)nc(N4CCCCCC4)n3)o2)cc1 ZINC000252623240 572269958 /nfs/dbraw/zinc/26/99/58/572269958.db2.gz ONALEAWQQAEGPY-UHFFFAOYSA-N -2 3 542.556 5.308 50 30 KKEAHL Cc1ccc2nc(-c3ccc(N=Cc4cc(Br)cc(I)c4[O-])cc3[O-])oc2c1 ZINC000252624046 572270156 /nfs/dbraw/zinc/27/01/56/572270156.db2.gz PFBTVBBQAKYIRU-UHFFFAOYSA-N -2 3 549.162 6.332 50 30 KKEAHL Cc1c(Br)c([O-])c(C(C)C)cc1C(c1ccccc1S(=O)(=O)[O-])=C1C=C(C(C)C)C(=O)C(Br)=C1C ZINC000072099786 1071207707 /nfs/dbraw/zinc/20/77/07/1071207707.db2.gz WXPNWDZVBHQEAA-LNVKXUELSA-N -2 3 624.391 7.469 50 30 KKEAHL COc1cc(-c2nc3ccccn3c2/N=C/c2cc(Br)cc(Br)c2[O-])ccc1[O-] ZINC000000805813 551543435 /nfs/dbraw/zinc/54/34/35/551543435.db2.gz VCAYMHVHJNBQOD-BHGWPJFGSA-N -2 3 517.177 5.697 50 30 KKEAHL Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=NNc2ccccc2)c2cc(S(=O)(=O)[N-]c4ccc(C)cc4)ccc2-3)cc1 ZINC000005345052 552497882 /nfs/dbraw/zinc/49/78/82/552497882.db2.gz YJFWHQAMIYPGLL-UHFFFAOYSA-N -2 3 608.745 6.750 50 30 KKEAHL CC(C)(c1ccc(Oc2ccc(/N=C/c3cc(Br)ccc3[O-])cc2)cc1)c1ccc(Oc2ccc(/N=C/c3cc(Br)ccc3[O-])cc2)cc1 ZINC000097965539 553905528 /nfs/dbraw/zinc/90/55/28/553905528.db2.gz BIFDCUHPFZLBRF-MHKBATPZSA-N -2 3 776.525 12.035 50 30 KKEAHL O=C1c2cc(Br)cc(Br)c2[N-]/C1=C1/[N-]c2c(cc(Br)cc2Br)C1=O ZINC000100035972 554189910 /nfs/dbraw/zinc/18/99/10/554189910.db2.gz PTWYQANXSNMUTI-BUHFOSPRSA-N -2 3 577.852 5.865 50 30 KKEAHL Cc1cc(C)cc(C(C(=O)N([O-])[C@H]2CCCC[C@@H]2N([O-])C(=O)C(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1 ZINC000100532469 554410789 /nfs/dbraw/zinc/41/07/89/554410789.db2.gz UXJIDQVUTGVBNI-UWXQCODUSA-N -2 3 646.872 8.865 50 30 KKEAHL CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)[N-]/N=c2\sc3ccc(S(=O)(=O)[O-])cc3n2C)cc1C(=O)[O-] ZINC000150545717 562844400 /nfs/dbraw/zinc/84/44/00/562844400.db2.gz ACLJLSKRXVFLTA-MVJHLKBCSA-N -3 3 731.981 6.234 50 30 KKEAHL CC(C)(C)c1cc(Br)c([O-])c(/C=N/[C@@H]2CCCC[C@@H]2/N=C/c2cc(C(C)(C)C)cc(Br)c2[O-])c1 ZINC000106503997 571412826 /nfs/dbraw/zinc/41/28/26/571412826.db2.gz GKAZTXGRLZTVSO-WMXIRLPISA-N -2 3 592.416 8.067 50 30 KKEAHL [O-]c1ccc(Br)cc1/C=N/c1ccc(C2(c3ccc(/N=C/c4cc(Br)ccc4[O-])cc3)c3ccccc3-c3ccccc32)cc1 ZINC000150343695 571459080 /nfs/dbraw/zinc/45/90/80/571459080.db2.gz GMHBZDUPIHUGTI-OHTZCZJBSA-N -2 3 714.457 10.487 50 30 KKEAHL COc1cc(-c2ccc(/N=C/c3cccc(I)c3[O-])c(OC)c2)ccc1/N=C/c1cccc(I)c1[O-] ZINC000150350614 571461963 /nfs/dbraw/zinc/46/19/63/571461963.db2.gz LHGANPHXBXFKKI-IHXWQEJPSA-N -2 3 704.302 7.492 50 30 KKEAHL COc1ccc(/C=N/c2cc(Cc3ccc([O-])c(/N=C/c4ccc(OC)c(Br)c4)c3)ccc2[O-])cc1Br ZINC000150426891 571491160 /nfs/dbraw/zinc/49/11/60/571491160.db2.gz AYKADYDEWZMECZ-CBLSGYJOSA-N -2 3 624.329 7.732 50 30 KKEAHL Cc1cccc(C)c1NC=C1C(=O)C(=O)C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3[O-])C(=CNc3c(C)cccc3C)C(=O)C(=O)C4C(C)C)c([O-])c21 ZINC000150473898 571510297 /nfs/dbraw/zinc/51/02/97/571510297.db2.gz YWJYSUBSSNQNNW-QXLZFTBOSA-N -2 3 724.898 10.537 50 30 KKEAHL O=C([O-])c1ccc(CN2C(=O)/C(=C/c3ccc([O-])c(I)c3)SC2=Nc2ccccc2)cc1 ZINC000245204297 572201976 /nfs/dbraw/zinc/20/19/76/572201976.db2.gz PFFWCQPOOTXNED-AFKZWVQSSA-N -2 3 556.381 5.499 50 30 KKEAHL O=C(Nc1cccc(N=Cc2cc(Br)c([O-])c(Br)c2[O-])c1)c1ccc(F)cc1 ZINC000252590183 572266627 /nfs/dbraw/zinc/26/66/27/572266627.db2.gz AQMQXSYAWQRJQJ-UHFFFAOYSA-N -2 3 508.141 5.765 50 30 KKEAHL Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)C(=N[O-])c2cc(S(=O)(=O)[N-]c4cc(C)ccc4C)ccc2-3)c1 ZINC000000675864 551522104 /nfs/dbraw/zinc/52/21/04/551522104.db2.gz GRZALDBFOBMUOW-UHFFFAOYSA-N -3 3 561.685 5.729 50 30 KKEAHL CCOC(=O)CCc1cc(/N=C/c2cc(Br)ccc2[O-])c([O-])c(/N=C/c2cc(Br)ccc2O)c1 ZINC000002160732 551780559 /nfs/dbraw/zinc/78/05/59/551780559.db2.gz ZGGLALWTOCSQNP-JOFLXYQRSA-N -2 3 590.268 6.325 50 30 KKEAHL CCOC(=O)CCc1cc(/N=C/c2cc(Br)ccc2[O-])c([O-])c(/N=C/c2cc(Br)ccc2[O-])c1 ZINC000002160732 551780563 /nfs/dbraw/zinc/78/05/63/551780563.db2.gz ZGGLALWTOCSQNP-JOFLXYQRSA-N -3 3 590.268 6.325 50 30 KKEAHL [O-]c1cc2ccccc2cc1-c1nc2cc(/N=C/c3cc(Br)cc(Br)c3[O-])ccc2o1 ZINC000003083614 552285862 /nfs/dbraw/zinc/28/58/62/552285862.db2.gz NRMHETLOMRGOQV-KKMKTNMSSA-N -2 3 538.195 7.335 50 30 KKEAHL O=[N+]([O-])c1ccc(/C=N/c2ccc(-c3ccc([N-]c4c([N+](=O)[O-])cc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([O-])c1 ZINC000008386876 552992819 /nfs/dbraw/zinc/99/28/19/552992819.db2.gz WVRUEYVUZBNLHI-VULFUBBASA-N -2 3 544.436 6.186 50 30 KKEAHL COc1ccc(NC(=O)c2cc([N-]S(=O)(=O)c3ccc(F)cc3)cc([N-]S(=O)(=O)c3ccc(F)cc3)c2)cc1 ZINC000008576245 553078064 /nfs/dbraw/zinc/07/80/64/553078064.db2.gz ZMGPGDWUDXSHQJ-UHFFFAOYSA-N -2 3 573.599 5.211 50 30 KKEAHL Cc1ccc(Nc2nc(N=NCc3ccc(-c4cccc(C(=O)[O-])c4)o3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872101 553172206 /nfs/dbraw/zinc/17/22/06/553172206.db2.gz FYIMQBIQHTYBBO-UHBFCERESA-N -2 3 564.562 6.288 50 30 KKEAHL O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000009019504 553200992 /nfs/dbraw/zinc/20/09/92/553200992.db2.gz DOQOTQDKVINXDS-PZVJUEDKSA-N -2 3 504.336 5.330 50 30 KKEAHL [O-]c1ccccc1C=NN=c1nc(NN=Cc2ccccc2O)nc(N(c2ccccc2)c2ccccc2)[n-]1 ZINC000009519978 553276873 /nfs/dbraw/zinc/27/68/73/553276873.db2.gz YIYSHMXLISGXNO-LVXWCJCWSA-N -2 3 516.565 5.645 50 30 KKEAHL Cc1cc(C)c(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000017198010 553590257 /nfs/dbraw/zinc/59/02/57/553590257.db2.gz OPKCTTLIKPPXMQ-QHCPKHFHSA-N -2 3 520.379 5.855 50 30 KKEAHL Cc1cc(C)c(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000017198010 553590259 /nfs/dbraw/zinc/59/02/59/553590259.db2.gz OPKCTTLIKPPXMQ-QHCPKHFHSA-N -2 3 520.379 5.855 50 30 KKEAHL C=C(C)COc1ccc([C@H](CC(=O)OC)c2c([O-])ccc3c2occ(-c2ccc([O-])cc2)c3=O)cc1OC ZINC000096113773 553724282 /nfs/dbraw/zinc/72/42/82/553724282.db2.gz AYCPDCRNRSLQIC-QFIPXVFZSA-N -2 3 516.546 5.530 50 30 biogenic KKEAHL COc1ccc(-c2csc(C(C#N)=C([O-])c3cc(S(=O)(=O)[N-]c4ccc(C)cc4)ccc3C)n2)cc1OC ZINC000097982669 554004825 /nfs/dbraw/zinc/00/48/25/554004825.db2.gz XEPZSKZJBMOEQA-QHCPKHFHSA-N -2 3 547.658 5.735 50 30 KKEAHL CC(C)(C)c1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(C)(C)C)cc(CN3CCOCC3)c2[O-])c([O-])c(CN2CCOCC2)c1 ZINC000060290845 554504978 /nfs/dbraw/zinc/50/49/78/554504978.db2.gz ZSDPYCVORQDIHQ-JNQSWXLUSA-N -2 3 632.890 6.206 50 30 KKEAHL CCc1ccc2oc(-c3cc(/N=C\c4cc(Br)c([O-])c(Br)c4[O-])ccc3[O-])nc2c1 ZINC000100992015 554550342 /nfs/dbraw/zinc/55/03/42/554550342.db2.gz MEGYUWQWIXFLHK-MRUKODCESA-N -3 3 532.188 6.450 50 30 KKEAHL CCCCCCCCCCCCCCCC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1[O-] ZINC000101016434 554560410 /nfs/dbraw/zinc/56/04/10/554560410.db2.gz RCFORVWNBSQWFZ-UHFFFAOYSA-N -2 3 547.718 7.521 50 30 KKEAHL Cc1cc(I)c([O-])c(/C=N/c2ccc(Cc3ccc(/N=C/c4cc(C)cc(I)c4[O-])cc3)cc2)c1 ZINC000150350063 571461619 /nfs/dbraw/zinc/46/16/19/571461619.db2.gz QKCNTHCUJROOGX-CBLSGYJOSA-N -2 3 686.331 8.016 50 30 KKEAHL CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1\cc(-c2ccc(Oc3ccc(C)cc3)cc2)n(C)c2ccc(S(=O)(=O)[O-])cc21 ZINC000150559889 571520968 /nfs/dbraw/zinc/52/09/68/571520968.db2.gz FYZLJPDJXZUTCA-UKRDSVFVSA-N -2 3 724.002 9.409 50 30 KKEAHL CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1/cc(-c2ccc(-c3ccccc3)cc2)n(C)c2ccc(S(=O)(=O)[O-])cc21 ZINC000150579126 571521743 /nfs/dbraw/zinc/52/17/43/571521743.db2.gz YQLVOGYGHCNOAF-HYLXNHFUSA-N -2 3 693.976 8.975 50 30 KKEAHL O=[N+]([O-])c1ccc([N-]c2nc([N-]N=Cc3ccc(-c4ccc(Cl)cc4)o3)nc(Nc3ccccc3)n2)cc1 ZINC000334160646 572153887 /nfs/dbraw/zinc/15/38/87/572153887.db2.gz JHRNMDQUYCWSFV-LQKURTRISA-N -2 3 526.944 6.048 50 30 KKEAHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(/C=N/N5CCN(C)CC5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)C[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000253388494 572282928 /nfs/dbraw/zinc/28/29/28/572282928.db2.gz YZTXXSCFLBMQBH-FTIOSYNASA-N -2 3 806.954 5.365 50 30 KKEAHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(/C=N/N5CCN(C)CC5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)C[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000253388495 572282933 /nfs/dbraw/zinc/28/29/33/572282933.db2.gz YZTXXSCFLBMQBH-GSJMROEWSA-N -2 3 806.954 5.365 50 30 KKEAHL Cc1c(Br)c([O-])c(Br)c([O-])c1/C=N/c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1 ZINC000003113194 552289889 /nfs/dbraw/zinc/28/98/89/552289889.db2.gz WOOIBJDBBYJBLJ-MWRNPHMMSA-N -2 3 571.052 7.797 50 30 KKEAHL Cc1c(Br)c([O-])c(Br)c([O-])c1/C=N/c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 ZINC000003113784 552290220 /nfs/dbraw/zinc/29/02/20/552290220.db2.gz DYFGWOGJLPIKRU-MWRNPHMMSA-N -2 3 571.052 7.797 50 30 KKEAHL O=C1C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000003669738 552410667 /nfs/dbraw/zinc/41/06/67/552410667.db2.gz HAEARVJRGZVNOH-QFIPXVFZSA-N -2 3 552.033 5.380 50 30 KKEAHL O=C(C1=C([O-])C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000003669738 552410669 /nfs/dbraw/zinc/41/06/69/552410669.db2.gz HAEARVJRGZVNOH-QFIPXVFZSA-N -2 3 552.033 5.380 50 30 KKEAHL Cc1c(Br)c([O-])c(C(C)C)cc1C(c1ccccc1S(=O)(=O)[O-])=C1C=C(C(C)C)C(=O)C(Br)=C1C ZINC000004261799 552454161 /nfs/dbraw/zinc/45/41/61/552454161.db2.gz WXPNWDZVBHQEAA-XTQSDGFTSA-N -2 3 624.391 7.469 50 30 in-vitro KKEAHL Cc1ccc(Nc2nc(N=NCc3ccc(-c4ccc(C(=O)[O-])cc4)o3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872782 553174155 /nfs/dbraw/zinc/17/41/55/553174155.db2.gz RRIWPSOVKRGTDL-UHBFCERESA-N -2 3 564.562 6.288 50 30 KKEAHL O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccc(Br)cc2)c1 ZINC000009019954 553201125 /nfs/dbraw/zinc/20/11/25/553201125.db2.gz DOQOTQDKVINXDS-VTJDKEBTSA-N -2 3 504.336 5.330 50 30 KKEAHL CC1=CC(=O)C=C/C1=C(/c1ccc([O-])cc1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-] ZINC000012412647 553364177 /nfs/dbraw/zinc/36/41/77/553364177.db2.gz OTUSJCWFMCWBIQ-SDNWHVSQSA-N -2 3 504.580 7.245 50 30 KKEAHL C=C(C)COc1ccc([C@H](CC(=O)OC)c2c([O-])ccc3c2occ(-c2ccc([O-])cc2)c3=O)cc1Cl ZINC000096115198 553725676 /nfs/dbraw/zinc/72/56/76/553725676.db2.gz LFIFDWZNHVLGIQ-NRFANRHFSA-N -2 3 520.965 6.175 50 30 biogenic KKEAHL COc1cc(Br)c(Br)c(/C=N/c2ccc([O-])c(-c3nc4cc(C)c(C)cc4o3)c2)c1[O-] ZINC000097958502 553855154 /nfs/dbraw/zinc/85/51/54/553855154.db2.gz HTHVHCYOHSUDMZ-NSKAYECMSA-N -2 3 546.215 6.807 50 30 KKEAHL [O-]c1ccc(-c2ccccc2)cc1/N=C/c1cc(I)cc(I)c1[O-] ZINC000033353067 553922919 /nfs/dbraw/zinc/92/29/19/553922919.db2.gz SDFPITRRLRXYHA-SSDVNMTOSA-N -2 3 541.126 5.725 50 30 KKEAHL Cc1ccc2[nH]c(-c3cc(N=Cc4cc(I)cc(I)c4[O-])ccc3[O-])nc2c1 ZINC000100033387 554187359 /nfs/dbraw/zinc/18/73/59/554187359.db2.gz KOORXRCFBXCLGD-YSURURNPSA-N -2 3 595.178 5.909 50 30 KKEAHL Cc1ccc2nc(-c3cc(N=Cc4cc(I)cc(I)c4[O-])ccc3[O-])[nH]c2c1 ZINC000100033387 554187362 /nfs/dbraw/zinc/18/73/62/554187362.db2.gz KOORXRCFBXCLGD-YSURURNPSA-N -2 3 595.178 5.909 50 30 KKEAHL Cc1cc2nc(-c3cc(/N=C\c4cc(Br)cc(I)c4[O-])ccc3[O-])oc2cc1C ZINC000100954579 554538665 /nfs/dbraw/zinc/53/86/65/554538665.db2.gz UYFMMQYWAUSUIX-MRUKODCESA-N -2 3 563.189 6.641 50 30 KKEAHL CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1\cc(-c2ccccc2)n(C)c2cccc(S(=O)(=O)[O-])c21 ZINC000102313671 554910234 /nfs/dbraw/zinc/91/02/34/554910234.db2.gz FTNJIQJWILMFMG-PJJLUWSFSA-N -2 3 617.878 7.308 50 30 KKEAHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNCCCCCC(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CNCCCCCC(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150346232 562843231 /nfs/dbraw/zinc/84/32/31/562843231.db2.gz FUPDMJQIVFSMNG-RSSRHXQMSA-N -4 3 744.882 7.548 50 30 biogenic KKEAHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CN[C@@H](C)c1ccccc1)C(=O)C(=O)C3C(C)C)C(=CN[C@H](C)c1ccccc1)C(=O)C(=O)C2C(C)C ZINC000150473910 571510319 /nfs/dbraw/zinc/51/03/19/571510319.db2.gz QZMZXIWBPGRBOD-BDCGSQRTSA-N -2 3 724.898 9.781 50 30 KKEAHL CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)[N-]/N=c2\sc3ccc(S(=O)(=O)[O-])cc3n2C)cc1NC(C)=O ZINC000150586238 571522017 /nfs/dbraw/zinc/52/20/17/571522017.db2.gz GJXVHKZTLTZQGD-YJKCNMNRSA-N -2 3 745.024 6.494 50 30 KKEAHL CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(-n2[n-]c(NC(=O)c3ccccc3S(=O)(=O)[O-])c(N=Nc3ccc([O-])cc3Cl)c2=O)cc1 ZINC000150594975 571522331 /nfs/dbraw/zinc/52/23/31/571522331.db2.gz AAFSBMVDPXCRIT-ANTMBVTHSA-N -3 3 802.416 8.790 50 30 KKEAHL CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1\cc(-c2ccc([N+](=O)[O-])cc2)n(C)c2ccc(S(=O)(=O)[O-])cc21 ZINC000150638145 571524427 /nfs/dbraw/zinc/52/44/27/571524427.db2.gz BLRYACZMFBZAKT-KKYHWDRJSA-N -2 3 662.875 7.217 50 30 KKEAHL Cc1cccc2oc(-c3ccc(/N=C/c4c(C)c(Br)c([O-])c(Br)c4[O-])cc3)nc21 ZINC000003661620 552407513 /nfs/dbraw/zinc/40/75/13/552407513.db2.gz PABVBNKWUUKQSE-KIBLKLHPSA-N -2 3 516.189 6.798 50 30 KKEAHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)[O-])C4=O)C3=O ZINC000003933041 552422801 /nfs/dbraw/zinc/42/28/01/552422801.db2.gz GEZHEQNLKAOMCA-RRZNCOCZSA-N -2 3 628.762 7.239 50 30 biogenic,in-vitro KKEAHL [O-]c1cc(/N=C/c2cc(Br)c([O-])c(Br)c2[O-])ccc1-c1nc2ccccc2s1 ZINC000004017842 552428811 /nfs/dbraw/zinc/42/88/11/552428811.db2.gz LKWXFQQTGKTKBL-NUGSKGIGSA-N -3 3 520.202 6.356 50 30 KKEAHL O=C(NCc1ccccc1Cl)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cc([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000008576313 553078413 /nfs/dbraw/zinc/07/84/13/553078413.db2.gz ZOFSREGMKSVXOO-UHFFFAOYSA-N -2 3 592.045 5.725 50 30 KKEAHL [O-]c1ccc(Br)cc1/C=N/c1ccc2cc3ccc(/N=C/c4cc(Br)ccc4[O-])cc3nc2c1 ZINC000100009320 554180602 /nfs/dbraw/zinc/18/06/02/554180602.db2.gz FAVVRJPDJNEVEI-WCZMLVOGSA-N -2 3 575.260 7.825 50 30 KKEAHL CC1(C)SC(=S)N(/N=C/c2cc(Br)ccc2[O-])[C@H]1N([O-])C(=O)Nc1ccc(Cl)cc1 ZINC000100099322 554219506 /nfs/dbraw/zinc/21/95/06/554219506.db2.gz OFDWDWFEZUCUMS-CPHRPENTSA-N -2 3 529.869 5.504 50 30 KKEAHL CC1(C)SC(=S)N(/N=C/c2cc(Br)ccc2[O-])[C@@H]1N([O-])C(=O)Nc1ccc(Cl)cc1 ZINC000100099314 554219620 /nfs/dbraw/zinc/21/96/20/554219620.db2.gz OFDWDWFEZUCUMS-YJCKXXIQSA-N -2 3 529.869 5.504 50 30 KKEAHL [O-]c1ccc(Br)c(/C=N/c2ccc(-c3ccc(/N=C/c4cc(Br)ccc4[O-])cc3)cc2)c1 ZINC000100461810 554397747 /nfs/dbraw/zinc/39/77/47/554397747.db2.gz KQCQEQTWWPWAEZ-CMNXJCJSSA-N -2 3 550.250 7.791 50 30 KKEAHL CCCCCCCCCCCCCCCCCCNC(=O)c1cc(OCCSCC(=O)[O-])c2ccccc2c1[O-] ZINC000100725403 554456685 /nfs/dbraw/zinc/45/66/85/554456685.db2.gz LYBKSADJDRQGLT-UHFFFAOYSA-N -2 3 573.840 8.733 50 30 KKEAHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)[O-])C4=O)C3=O ZINC000101658547 554820260 /nfs/dbraw/zinc/82/02/60/554820260.db2.gz GEZHEQNLKAOMCA-GXSDCXQCSA-N -2 3 628.762 7.239 50 30 biogenic,in-vitro KKEAHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNCc1cccnc1)C(=O)C(=O)C3C(C)C)C(=CNCc1cccnc1)C(=O)C(=O)C2C(C)C ZINC000150341524 565200023 /nfs/dbraw/zinc/20/00/23/565200023.db2.gz DJHCDIWLAHHXHW-NAZWXXJZSA-N -2 3 698.820 7.449 50 30 biogenic,in-vitro KKEAHL CC(C)(C)c1cc(Br)c([O-])c(/C=N\[C@@H]2CCCC[C@@H]2/N=C\c2cc(C(C)(C)C)cc(Br)c2[O-])c1 ZINC000106503991 571412822 /nfs/dbraw/zinc/41/28/22/571412822.db2.gz GKAZTXGRLZTVSO-XSBLGQSASA-N -2 3 592.416 8.067 50 30 KKEAHL C=C(C)COc1ccc([C@H](CC(=O)OC)c2c3oc(-c4ccccc4)cc([O-])c-3c([O-])c(O)c2=O)cc1OC ZINC000108451036 571425506 /nfs/dbraw/zinc/42/55/06/571425506.db2.gz OOILVXIFJPWHBA-IBGZPJMESA-N -2 3 532.545 5.235 50 30 biogenic KKEAHL COc1cc(Br)cc(/C=N/c2cc(Cc3ccc([O-])c(/N=C/c4cc(Br)cc(OC)c4O)c3)ccc2[O-])c1O ZINC000150351353 571462189 /nfs/dbraw/zinc/46/21/89/571462189.db2.gz FEDKSFAIFIJRDH-KBVBXEEASA-N -2 3 656.327 7.143 50 30 KKEAHL CCCCCCCCOc1ccc(Nc2cc([N-]c3ccccc3/N=C/c3c([O-])ccc4ccccc43)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000150399516 571477722 /nfs/dbraw/zinc/47/77/22/571477722.db2.gz VOYFLIZRLADAMC-XPGZBYHPSA-N -2 3 647.732 10.339 50 30 KKEAHL CCOC(=O)c1c(N=Cc2cc(Br)c([O-])c(Br)c2[O-])sc2c1CCCC2 ZINC000242614851 572198741 /nfs/dbraw/zinc/19/87/41/572198741.db2.gz PKJIWSJIPHXNDV-UHFFFAOYSA-N -2 3 503.212 5.490 50 30 KKEAHL Cc1cc(Br)c([O-])c(C=Nc2ccc(-c3ccc(N=Cc4cc(C)cc(Br)c4[O-])c(C)c3)cc2C)c1 ZINC000252622656 572269915 /nfs/dbraw/zinc/26/99/15/572269915.db2.gz NZTLDGSTIMQBJC-UHFFFAOYSA-N -2 3 606.358 9.025 50 30 KKEAHL CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc([O-])cc1Cl ZINC000254904501 572303892 /nfs/dbraw/zinc/30/38/92/572303892.db2.gz OCZQGYGKQXWLRB-QNGWXLTQSA-N -3 3 768.377 10.275 50 30 KKEAHL CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc([O-])cc1Cl ZINC000254904497 572303909 /nfs/dbraw/zinc/30/39/09/572303909.db2.gz OCZQGYGKQXWLRB-DIPNUNPCSA-N -3 3 768.377 10.275 50 30 KKEAHL Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=N[O-])c2cc(S(=O)(=O)[N-]c4ccc(C)cc4)ccc2-3)cc1 ZINC000001216365 551626564 /nfs/dbraw/zinc/62/65/64/551626564.db2.gz LOYXTSRKPJUCKY-UHFFFAOYSA-N -3 3 533.631 5.112 50 30 KKEAHL C=C1[C@@H](C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)[C@@H]1C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000008431392 553022908 /nfs/dbraw/zinc/02/29/08/553022908.db2.gz CTQDSJRNXOQIJW-LOYHVIPDSA-N -2 3 630.748 5.284 50 30 KKEAHL CCOC(=O)c1ccc(O/C(=C/N(C)Cc2ccccc2)C(=O)c2ccc([O-])c(CN(C)Cc3ccccc3)c2[O-])cc1 ZINC000071382578 553635288 /nfs/dbraw/zinc/63/52/88/553635288.db2.gz XIHVCWFQYXZKHJ-FEZSWGLMSA-N -2 3 580.681 6.142 50 30 KKEAHL Cc1ccc2[nH]c(-c3cc(N=Cc4cc(Cl)cc(I)c4[O-])ccc3[O-])nc2c1 ZINC000020075300 553676335 /nfs/dbraw/zinc/67/63/35/553676335.db2.gz HABYDYAEHJLDIE-YSURURNPSA-N -2 3 503.727 5.958 50 30 KKEAHL Cc1ccc2nc(-c3cc(N=Cc4cc(Cl)cc(I)c4[O-])ccc3[O-])[nH]c2c1 ZINC000020075300 553676338 /nfs/dbraw/zinc/67/63/38/553676338.db2.gz HABYDYAEHJLDIE-YSURURNPSA-N -2 3 503.727 5.958 50 30 KKEAHL CCOC(=O)[C@]([O-])(c1ccc([N-]C(NC(=O)c2ccccc2OCC)(C(F)(F)F)C(F)(F)F)c(OC)c1)C(F)(F)F ZINC000095725691 553710643 /nfs/dbraw/zinc/71/06/43/553710643.db2.gz KPBHWSLEACNTPG-HXUWFJFHSA-N -2 3 606.438 5.070 50 30 KKEAHL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1cccc([O-])c1 ZINC000097964156 553896576 /nfs/dbraw/zinc/89/65/76/553896576.db2.gz SLKDIELTMYEAMJ-DUUIQBMXSA-N -3 3 690.907 10.548 50 30 KKEAHL COC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)c(/N=C/c3c([O-])ccc4ccccc43)c2)cc(C(=O)OC)c1 ZINC000033355039 553932836 /nfs/dbraw/zinc/93/28/36/553932836.db2.gz BPYSVOPMUMPLQY-WKULSOCRSA-N -2 3 552.992 5.323 50 30 KKEAHL CCCCCCCCCCCCCCCCNC(=O)c1cc(OCCC(=S)CC(=O)[O-])c2ccccc2c1[O-] ZINC000098050360 554173954 /nfs/dbraw/zinc/17/39/54/554173954.db2.gz DPLSPYKZEVEWNW-UHFFFAOYSA-N -2 3 557.797 8.370 50 30 KKEAHL O=C([O-])c1cccc(-c2ccc(CN=Nc3nc([N-]c4ccc([N+](=O)[O-])cc4)nc(Nc4ccccc4)n3)o2)c1 ZINC000100033393 554187382 /nfs/dbraw/zinc/18/73/82/554187382.db2.gz MKPZMILRBUICGV-LQKURTRISA-N -2 3 536.508 5.671 50 30 KKEAHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNCCCN1CCOCC1)C(=O)C(=O)C3C(C)C)C(=CNCCCN1CCOCC1)C(=O)C(=O)C2C(C)C ZINC000150346004 562843213 /nfs/dbraw/zinc/84/32/13/562843213.db2.gz GBBGYMDPZSCBLJ-PUHRYQSPSA-N -2 3 770.968 5.703 50 30 biogenic KKEAHL O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)N([O-])[C@H]1CCCC[C@@H]1N([O-])C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000150340894 571457929 /nfs/dbraw/zinc/45/79/29/571457929.db2.gz VWHFLRGVWVBFFY-CXNSMIOJSA-N -2 3 714.906 9.583 50 30 KKEAHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNc1cccc(C(F)(F)F)c1)C(=O)C(=O)C3C(C)C)C(=CNc1cccc(C(F)(F)F)c1)C(=O)C(=O)C2C(C)C ZINC000150349572 571461543 /nfs/dbraw/zinc/46/15/43/571461543.db2.gz GHELLSJQQXPCOS-LZUTUTKMSA-N -2 3 804.784 11.341 50 30 biogenic KKEAHL CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc([O-])cc1Cl ZINC000150386539 571469413 /nfs/dbraw/zinc/46/94/13/571469413.db2.gz OCZQGYGKQXWLRB-MQRJFLCVSA-N -3 3 768.377 10.275 50 30 KKEAHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CN[C@H](C)c1ccccc1)C(=O)C(=O)C3C(C)C)C(=CN[C@H](C)c1ccccc1)C(=O)C(=O)C2C(C)C ZINC000150473904 571510364 /nfs/dbraw/zinc/51/03/64/571510364.db2.gz QZMZXIWBPGRBOD-OTGXODOQSA-N -2 3 724.898 9.781 50 30 KKEAHL O=C([O-])c1ccc(CN2C(=O)/C(=C\c3ccc([O-])c(I)c3)SC2=Nc2ccccc2)cc1 ZINC000252624058 572270125 /nfs/dbraw/zinc/27/01/25/572270125.db2.gz PFFWCQPOOTXNED-TVWUMHKZSA-N -2 3 556.381 5.499 50 30 KKEAHL CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(c2ccc(Cl)c(Nc3[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc([O-])cc3Cl)c2)C1=O ZINC000254764570 572303529 /nfs/dbraw/zinc/30/35/29/572303529.db2.gz MBZDNWOFYBFREC-MRFARIQKSA-N -2 3 893.184 14.115 50 30 KKEAHL [O-]c1ccc(Br)cc1/C=N/c1ccc(Oc2ccc(/N=C/c3cc(Br)ccc3[O-])cc2)cc1 ZINC000001614335 551686242 /nfs/dbraw/zinc/68/62/42/551686242.db2.gz PHERVYAPPVPBKT-CMNXJCJSSA-N -2 3 566.249 7.916 50 30 biogenic KKEAHL CCOc1cc(Br)c(Br)c(/C=N/c2cc(C(C)(C)C)cc(Cl)c2[O-])c1[O-] ZINC000001879412 551723842 /nfs/dbraw/zinc/72/38/42/551723842.db2.gz YGBLCQDHHQLPJG-NUGSKGIGSA-N -2 3 505.634 6.723 50 30 KKEAHL Cc1ccccc1NC(=O)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cc([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000008576279 553078403 /nfs/dbraw/zinc/07/84/03/553078403.db2.gz JFZKJZFGXRSCTC-UHFFFAOYSA-N -2 3 557.600 5.511 50 30 KKEAHL Cc1ccc(Nc2nc(N=NCc3cc(Cl)cc(Cl)c3[O-])nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872107 553172221 /nfs/dbraw/zinc/17/22/21/553172221.db2.gz POXXYQRBGFYSLD-KKMKTNMSSA-N -2 3 539.383 6.342 50 30 KKEAHL C=C(C)COc1ccc([C@H](CC(=O)OC)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1OC ZINC000096115568 553726211 /nfs/dbraw/zinc/72/62/11/553726211.db2.gz SKHKIGGIAUBFPO-FQEVSTJZSA-N -2 3 516.546 5.530 50 30 biogenic KKEAHL CC(C)(C)c1cc(Cl)c([O-])c(/C=N/[C@@H]2CCCC[C@@H]2/N=C/c2cc(C(C)(C)C)cc(Cl)c2[O-])c1 ZINC000096563440 553755892 /nfs/dbraw/zinc/75/58/92/553755892.db2.gz DBYQQOUSHXHMFK-WMXIRLPISA-N -2 3 503.514 7.849 50 30 KKEAHL O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cc(Br)ccc3[O-])nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1 ZINC000101057613 554569724 /nfs/dbraw/zinc/56/97/24/554569724.db2.gz GQVPUNNDSQPNCV-FLUNURKVSA-N -2 3 596.242 5.310 50 30 KKEAHL Cc1cc(C)c(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000101072716 554576177 /nfs/dbraw/zinc/57/61/77/554576177.db2.gz VILVYIOMSARIFZ-ZHHPLPSFSA-N -2 3 520.379 5.699 50 30 KKEAHL Cc1cc(C)c(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000101072716 554576179 /nfs/dbraw/zinc/57/61/79/554576179.db2.gz VILVYIOMSARIFZ-ZHHPLPSFSA-N -2 3 520.379 5.699 50 30 KKEAHL CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1/cc(-c2ccc(F)cc2)n(C)c2ccc(S(=O)(=O)[O-])cc21 ZINC000102313187 554910272 /nfs/dbraw/zinc/91/02/72/554910272.db2.gz MBHPYCSVJGFAFV-BVNFUTIRSA-N -2 3 635.868 7.448 50 30 KKEAHL CC(C)(C)c1cc(Br)c([O-])c(/C=N/[C@@H]2CCCC[C@@H]2/N=C\c2cc(C(C)(C)C)cc(Br)c2[O-])c1 ZINC000106503993 571412706 /nfs/dbraw/zinc/41/27/06/571412706.db2.gz GKAZTXGRLZTVSO-LKAOFKDASA-N -2 3 592.416 8.067 50 30 KKEAHL CC(C)(C)c1cc(Br)c([O-])c(/C=N/[C@H]2CCCC[C@H]2/N=C\c2cc(C(C)(C)C)cc(Br)c2[O-])c1 ZINC000106503995 571412715 /nfs/dbraw/zinc/41/27/15/571412715.db2.gz GKAZTXGRLZTVSO-FPIGSHBCSA-N -2 3 592.416 8.067 50 30 KKEAHL C=C(C)COc1cc([C@@H](CC(=O)OC)c2c3oc(-c4ccccc4)cc([O-])c-3c([O-])c(O)c2=O)ccc1OC ZINC000108451408 571425710 /nfs/dbraw/zinc/42/57/10/571425710.db2.gz HGQPXDPYODWARJ-LJQANCHMSA-N -2 3 532.545 5.235 50 30 biogenic KKEAHL CC(=O)c1ccc(NC=C2C(=O)C(=O)C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4[O-])C(=CNc4ccc(C(C)=O)cc4)C(=O)C(=O)C5C(C)C)c([O-])c32)cc1 ZINC000150341869 571458350 /nfs/dbraw/zinc/45/83/50/571458350.db2.gz TXQYWGDKCCXXID-NBDJWBGESA-N -2 3 752.864 9.708 50 30 biogenic,in-vitro KKEAHL O=S(=O)([N-]c1ccc(F)cc1)c1ccc(/N=C/c2ccc(/C=N/c3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3)cc2)cc1 ZINC000150343349 571458899 /nfs/dbraw/zinc/45/88/99/571458899.db2.gz YQQGXMIMZUXMIM-JTOYJDTJSA-N -2 3 630.698 7.068 50 30 KKEAHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNCc1ccccn1)C(=O)C(=O)C3C(C)C)C(=CNCc1ccccn1)C(=O)C(=O)C2C(C)C ZINC000150345405 571459906 /nfs/dbraw/zinc/45/99/06/571459906.db2.gz LLBYFXJEGLPRRY-NAZWXXJZSA-N -2 3 698.820 7.449 50 30 biogenic KKEAHL COc1cc(-c2ccc(/N=C/c3cc(C)cc(I)c3[O-])c(OC)c2)ccc1/N=C/c1cc(C)cc(I)c1[O-] ZINC000150350075 571461756 /nfs/dbraw/zinc/46/17/56/571461756.db2.gz JPSPXZFDAHWLNG-KXJQYHRCSA-N -2 3 732.356 8.109 50 30 KKEAHL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1cccc([O-])c1 ZINC000150386765 571469501 /nfs/dbraw/zinc/46/95/01/571469501.db2.gz SLKDIELTMYEAMJ-LBLSPRKJSA-N -3 3 690.907 10.548 50 30 KKEAHL Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)/C(=N\[O-])c2cc(S(=O)(=O)[N-]c4cc(C)ccc4C)ccc2-3)c(C)c1 ZINC000198698741 571568553 /nfs/dbraw/zinc/56/85/53/571568553.db2.gz JWVHDPYOAJMMSJ-QVIHXGFCSA-N -3 3 561.685 5.729 50 30 KKEAHL Cc1ccc(NS(=O)(=O)c2ccc3c(c2)/C(=N\[O-])c2cc(S(=O)(=O)[N-]c4cc(C)ccc4C)ccc2-3)c(C)c1 ZINC000198698741 571568554 /nfs/dbraw/zinc/56/85/54/571568554.db2.gz JWVHDPYOAJMMSJ-QVIHXGFCSA-N -2 3 561.685 5.729 50 30 KKEAHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(/C=N/N5CCN(C)CC5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)C[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000253388497 572282949 /nfs/dbraw/zinc/28/29/49/572282949.db2.gz YZTXXSCFLBMQBH-WOTAFULESA-N -2 3 806.954 5.365 50 30 KKEAHL CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(Nc3[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc([O-])cc3Cl)c2)C1=O ZINC000254764560 572303495 /nfs/dbraw/zinc/30/34/95/572303495.db2.gz MBZDNWOFYBFREC-FEJAXNNGSA-N -2 3 893.184 14.115 50 30 KKEAHL Cc1cccc2oc(-c3cc(/N=C/c4cc(Br)c([O-])c(Br)c4[O-])ccc3[O-])nc21 ZINC000003114193 552290063 /nfs/dbraw/zinc/29/00/63/552290063.db2.gz NMWWZIZASLESPI-PGGKNCGUSA-N -3 3 518.161 6.196 50 30 KKEAHL COc1ccc(C(C2=C([O-])c3cccc4cccc(c43)C2=O)C2=C([O-])c3cccc4cccc(c43)C2=O)cc1 ZINC000006924867 552979899 /nfs/dbraw/zinc/97/98/99/552979899.db2.gz UJSCYWCZDBZGDH-UHFFFAOYSA-N -2 3 510.545 7.416 50 30 KKEAHL Cc1ccc(C)c([N-]S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)[N-]c4cc(C)ccc4C)cc2[N+](=O)[O-])C3=N[O-])c1 ZINC000008387182 552993713 /nfs/dbraw/zinc/99/37/13/552993713.db2.gz XNWJYLFZOBOXSH-UHFFFAOYSA-N -3 3 651.679 5.545 50 30 KKEAHL C=CCSc1nc(N)c(C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c2c(N)nc(SCC=C)[n-]c2=O)c(=O)[n-]1 ZINC000008426385 553018438 /nfs/dbraw/zinc/01/84/38/553018438.db2.gz QKZKKWUZAQVYPH-UHFFFAOYSA-N -2 3 631.187 5.260 50 30 KKEAHL Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/c2cccc(/N=C/c3ccccc3[N-]S(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000097959225 553862028 /nfs/dbraw/zinc/86/20/28/553862028.db2.gz GNJHMRHGEUIVCN-VJTPSNAYSA-N -2 3 622.772 7.406 50 30 KKEAHL O=C([O-])c1ccc(CN2C(=O)/C(=C\c3ccc([O-])c(I)c3)S/C2=N/c2ccccc2)cc1 ZINC000097960159 553868626 /nfs/dbraw/zinc/86/86/26/553868626.db2.gz PFFWCQPOOTXNED-GAGNVJRZSA-N -2 3 556.381 5.499 50 30 KKEAHL CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)cc1 ZINC000108450397 571425150 /nfs/dbraw/zinc/42/51/50/571425150.db2.gz UKCODXSOGCMAQW-DEOSSOPVSA-N -2 3 560.643 7.011 50 30 biogenic KKEAHL O=C1C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000108490856 571426025 /nfs/dbraw/zinc/42/60/25/571426025.db2.gz WRZPTNITMAHYLD-QFIPXVFZSA-N -2 3 552.033 5.380 50 30 KKEAHL O=C(C1=C([O-])C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000108490856 571426026 /nfs/dbraw/zinc/42/60/26/571426026.db2.gz WRZPTNITMAHYLD-QFIPXVFZSA-N -2 3 552.033 5.380 50 30 KKEAHL [O-]c1ccc(Cc2ccc([O-])c(/N=C/c3cc(I)cc(I)c3[O-])c2)cc1/N=C/c1cc(I)cc(I)c1[O-] ZINC000150351847 571462198 /nfs/dbraw/zinc/46/21/98/571462198.db2.gz WIYQOGVJPVYXME-VVKIDXDZSA-N -4 3 942.067 8.019 50 30 KKEAHL Cc1c(Cl)c(C)c(/C=N/c2cc(Cc3ccc([O-])c(/N=C/c4c(C)c(Cl)c(C)c(Br)c4[O-])c3)ccc2[O-])c([O-])c1Br ZINC000150352651 571462493 /nfs/dbraw/zinc/46/24/93/571462493.db2.gz DFTJGPYZCDWOHE-XBXNGHAHSA-N -4 3 721.273 9.666 50 30 KKEAHL COc1ccc(/C=N/c2cc(Cc3ccc([O-])c(/N=C/c4ccc(OC)c(Cl)c4)c3)ccc2[O-])cc1Cl ZINC000003086797 552286092 /nfs/dbraw/zinc/28/60/92/552286092.db2.gz NKPHCTWQNNDOLG-CBLSGYJOSA-N -2 3 535.427 7.514 50 30 KKEAHL O=[N+]([O-])c1cccc(/C=N/c2cc(Cc3ccc([O-])c(/N=C/c4cccc([N+](=O)[O-])c4[O-])c3)ccc2[O-])c1[O-] ZINC000003091136 552286710 /nfs/dbraw/zinc/28/67/10/552286710.db2.gz SKCYXHWQMKRBOX-RABJZLPGSA-N -4 3 528.477 5.417 50 30 KKEAHL Cc1cc(C2(c3cc(C)c([O-])c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1[O-] ZINC000003860914 552420875 /nfs/dbraw/zinc/42/08/75/552420875.db2.gz ABIUHPWEYMSGSR-UHFFFAOYSA-N -2 3 540.229 5.250 50 30 in-vitro KKEAHL Cc1ccccc1Nc1nc(N=NCc2cc(Br)cc(Br)c2[O-])nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000008872106 553172203 /nfs/dbraw/zinc/17/22/03/553172203.db2.gz PWEIFUFWIFPELW-RPPGKUMJSA-N -2 3 614.258 6.252 50 30 KKEAHL O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cc(I)cc(I)c3[O-])nc(Nc3ccccc3)n2)cc1 ZINC000033354078 553928536 /nfs/dbraw/zinc/92/85/36/553928536.db2.gz SXIYPAVJLCEZCR-BRJLIKDPSA-N -2 3 694.231 5.628 50 30 KKEAHL [O-]c1ccc(/N=C\c2cc(Br)c([O-])c(Br)c2[O-])cc1-c1nc2ccccc2s1 ZINC000100042517 554192587 /nfs/dbraw/zinc/19/25/87/554192587.db2.gz DALGDFVADQNEJF-AQHIEDMUSA-N -3 3 520.202 6.356 50 30 KKEAHL O=P([O-])([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100043302 554192885 /nfs/dbraw/zinc/19/28/85/554192885.db2.gz CETXMCMQEXPPLV-UHFFFAOYSA-N -2 3 528.095 5.564 50 30 KKEAHL Cc1ccc2nc(-c3cc(/N=C\c4cc(Br)c([O-])c(Br)c4[O-])ccc3Cl)oc2c1 ZINC000100046749 554193876 /nfs/dbraw/zinc/19/38/76/554193876.db2.gz KYFLDTFTFWSBLK-MWYAZZEHSA-N -2 3 536.607 7.143 50 30 KKEAHL CCOc1cc(-c2nc3ccccn3c2/N=C/c2cc(Br)cc(Br)c2[O-])ccc1[O-] ZINC000100057413 554197091 /nfs/dbraw/zinc/19/70/91/554197091.db2.gz CAJHXOCCVUZDGL-BRJLIKDPSA-N -2 3 531.204 6.087 50 30 KKEAHL O=C(c1ccccc1)C(C(=O)c1ccccc1)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1[O-] ZINC000100840735 554489111 /nfs/dbraw/zinc/48/91/11/554489111.db2.gz ZYVLBBLZTOZLTI-OCEACIFDSA-N -2 3 505.979 6.156 50 30 KKEAHL O=C1c2cc(Br)c3ccccc3c2[N-]/C1=C1/[N-]c2c(c3ccccc3cc2Br)C1=O ZINC000102312501 554909952 /nfs/dbraw/zinc/90/99/52/554909952.db2.gz QUAXLSRAIFPCNN-QURGRASLSA-N -2 3 520.180 6.646 50 30 KKEAHL COc1cc(-c2ccc(/N=C/c3cc(Br)ccc3[O-])c(OC)c2)ccc1/N=C/c1cc(Br)ccc1[O-] ZINC000102315778 554911535 /nfs/dbraw/zinc/91/15/35/554911535.db2.gz ZVLYMZGIMQBJKE-IHXWQEJPSA-N -2 3 610.302 7.808 50 30 KKEAHL O=C(c1ccccc1)C(C(=O)c1ccccc1)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1[O-] ZINC000102964806 555179926 /nfs/dbraw/zinc/17/99/26/555179926.db2.gz ZYVLBBLZTOZLTI-QPLCGJKRSA-N -2 3 505.979 6.156 50 30 KKEAHL COc1cc(/C=C2\CCC/C(=C/c3cc(Br)c([O-])c(OC)c3)C2=O)cc(Br)c1[O-] ZINC000102970837 555181430 /nfs/dbraw/zinc/18/14/30/555181430.db2.gz SXZQTZGACYKCGH-GEMWTQJRSA-N -2 3 524.205 5.860 50 30 KKEAHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CN[C@@H](C)c1ccccc1)C(=O)C(=O)C3C(C)C)C(=CN[C@@H](C)c1ccccc1)C(=O)C(=O)C2C(C)C ZINC000150346942 571460762 /nfs/dbraw/zinc/46/07/62/571460762.db2.gz QZMZXIWBPGRBOD-GDXVNCRLSA-N -2 3 724.898 9.781 50 30 biogenic KKEAHL CCc1ccc2oc(-c3cc(N=Cc4c([O-])c(OC)cc(Br)c4Br)ccc3[O-])nc2c1 ZINC000252623458 572270035 /nfs/dbraw/zinc/27/00/35/572270035.db2.gz ORYXRYJLWMUVRW-UHFFFAOYSA-N -2 3 546.215 6.753 50 30 KKEAHL Cc1ccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c(N=Cc2cc(Br)ccc2[O-])c1 ZINC000252679853 572281444 /nfs/dbraw/zinc/28/14/44/572281444.db2.gz SDOUSYDPCPDKSX-UHFFFAOYSA-N -2 3 516.264 5.682 50 30 KKEAHL CCOc1cc(Br)c(Br)c(/C=N/c2ccc([O-])c(-c3nc4ccc(C)cc4o3)c2)c1[O-] ZINC000002067484 551745668 /nfs/dbraw/zinc/74/56/68/551745668.db2.gz HAMKLIAFCVSLQN-KBKYJPHKSA-N -2 3 546.215 6.889 50 30 KKEAHL O=C([O-])c1ccc(CN2C(=O)/C(=C/c3ccc([O-])c(I)c3)S/C2=N\c2ccccc2)cc1 ZINC000002089223 551758326 /nfs/dbraw/zinc/75/83/26/551758326.db2.gz PFFWCQPOOTXNED-SVKHOINDSA-N -2 3 556.381 5.499 50 30 KKEAHL CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=NNc2ccccc2)c2cc(S(=O)(=O)[N-]c4ccc(NC(C)=O)cc4)ccc2-3)cc1 ZINC000005345059 552497902 /nfs/dbraw/zinc/49/79/02/552497902.db2.gz MHCTUFSUBWZCTE-UHFFFAOYSA-N -2 3 694.795 6.050 50 30 KKEAHL CCC(=C([O-])NC(=Nc1nc(=O)cc(CSc2ccc(C)cc2)[n-]1)Nc1cccc2ccccc21)c1ccccc1 ZINC000005928232 552513123 /nfs/dbraw/zinc/51/31/23/552513123.db2.gz ILSLPBQIRDZGAG-HHHXNRCGSA-N -2 3 561.711 7.124 50 30 KKEAHL [O-]c1c(Br)cc(Br)cc1C=Nc1ccc(-c2nc3ccc(N=Cc4cc(Br)cc(Br)c4[O-])cc3[nH]2)cc1 ZINC000008426876 553019041 /nfs/dbraw/zinc/01/90/41/553019041.db2.gz OKIKXDSJDNFRPA-VVKIDXDZSA-N -2 3 748.067 9.192 50 30 KKEAHL O=S(=O)([N-]c1cc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)cc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1 ZINC000095742567 553712175 /nfs/dbraw/zinc/71/21/75/553712175.db2.gz VHDAGWAFRZIVGX-UHFFFAOYSA-N -2 3 592.461 6.345 50 30 KKEAHL O=C1C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000033353992 553927874 /nfs/dbraw/zinc/92/78/74/553927874.db2.gz HAEARVJRGZVNOH-JOCHJYFZSA-N -2 3 552.033 5.380 50 30 KKEAHL O=C(C1=C([O-])C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000033353992 553927878 /nfs/dbraw/zinc/92/78/78/553927878.db2.gz HAEARVJRGZVNOH-JOCHJYFZSA-N -2 3 552.033 5.380 50 30 KKEAHL CCCCCCCCCCCCCCCCCC[C@@H](CC(=O)Nc1cccc(Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[n-]2)c1)C(=O)[O-] ZINC000033354588 553930271 /nfs/dbraw/zinc/93/02/71/553930271.db2.gz HBGGZKGRNDVBFB-MHZLTWQESA-N -2 3 722.198 11.490 50 30 KKEAHL COc1ccc(-c2csc(C(C#N)=C([O-])c3cc(S(=O)(=O)[N-]c4ccc(C)cc4)ccc3C)n2)cc1OC ZINC000097982668 554004671 /nfs/dbraw/zinc/00/46/71/554004671.db2.gz XEPZSKZJBMOEQA-HSZRJFAPSA-N -2 3 547.658 5.735 50 30 KKEAHL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1C(C)C ZINC000100086770 554209271 /nfs/dbraw/zinc/20/92/71/554209271.db2.gz APZVAVHTQKZAOL-UUWRZZSWSA-N -2 3 612.877 9.962 50 30 KKEAHL O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)ccc1-2 ZINC000044459988 554302191 /nfs/dbraw/zinc/30/21/91/554302191.db2.gz ZAMQCVBIJDQZRQ-UHFFFAOYSA-N -3 3 641.571 6.533 50 30 KKEAHL Cc1cc(C)c(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000101072715 554576270 /nfs/dbraw/zinc/57/62/70/554576270.db2.gz VILVYIOMSARIFZ-AYWGPLOBSA-N -2 3 520.379 5.699 50 30 KKEAHL Cc1cc(C)c(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000101072715 554576272 /nfs/dbraw/zinc/57/62/72/554576272.db2.gz VILVYIOMSARIFZ-AYWGPLOBSA-N -2 3 520.379 5.699 50 30 KKEAHL CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1/cc(-c2ccccc2F)n(C)c2ccc(S(=O)(=O)[O-])cc21 ZINC000102313191 554910267 /nfs/dbraw/zinc/91/02/67/554910267.db2.gz VIEDASWZGROVRI-BVNFUTIRSA-N -2 3 635.868 7.448 50 30 KKEAHL CC(C)(C)c1cc(Cl)c([O-])c(/C=N\[C@@H]2CCCC[C@@H]2/N=C\c2cc(C(C)(C)C)cc(Cl)c2[O-])c1 ZINC000108434774 571423563 /nfs/dbraw/zinc/42/35/63/571423563.db2.gz DBYQQOUSHXHMFK-XSBLGQSASA-N -2 3 503.514 7.849 50 30 KKEAHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNc1ccc(S(N)(=O)=O)cc1)C(=O)C(=O)C3C(C)C)C(=CNc1ccc(S(N)(=O)=O)cc1)C(=O)C(=O)C2C(C)C ZINC000150341889 571458307 /nfs/dbraw/zinc/45/83/07/571458307.db2.gz UWOSPUSBILRKLD-LZUTUTKMSA-N -2 3 826.950 6.598 50 30 biogenic,in-vitro KKEAHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNNCc1ccccc1)C(=O)C(=O)C3C(C)C)C(=CNNCc1ccccc1)C(=O)C(=O)C2C(C)C ZINC000150345920 571460159 /nfs/dbraw/zinc/46/01/59/571460159.db2.gz KLMNRCMSWIASNP-RYJWMXFHSA-N -2 3 726.874 7.668 50 30 biogenic KKEAHL O=[N+]([O-])c1cc(/C=N/c2cc(Cc3ccc([O-])c(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c3)ccc2[O-])c([O-])c([N+](=O)[O-])c1 ZINC000150351843 571462202 /nfs/dbraw/zinc/46/22/02/571462202.db2.gz SEMOWJGMXGAODI-UUYAOZHUSA-N -4 3 618.471 5.234 50 30 KKEAHL COc1cc(Br)c(Br)c(/C=N/c2ccc(Oc3ccc(/N=C/c4c([O-])c(OC)cc(Br)c4Br)cc3)cc2)c1[O-] ZINC000150352503 571462500 /nfs/dbraw/zinc/46/25/00/571462500.db2.gz KEJQZSVRIBKZLX-AWNSZPOUSA-N -2 3 784.093 9.459 50 30 KKEAHL CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc([O-])cc1Cl ZINC000150386540 571469344 /nfs/dbraw/zinc/46/93/44/571469344.db2.gz OCZQGYGKQXWLRB-DSYFWJFXSA-N -3 3 768.377 10.275 50 30 KKEAHL Cc1c(Br)c([O-])c(Br)c([O-])c1/C=N/c1ccc2oc(-c3cccc(F)c3)nc2c1 ZINC000003113127 552289857 /nfs/dbraw/zinc/28/98/57/552289857.db2.gz VNNXDCJAGITXCL-YCPBAFNGSA-N -2 3 520.152 6.629 50 30 KKEAHL COc1cc(Br)c(Br)c(/C=N/c2ccc([O-])c(-c3nc4cc(C)ccc4o3)c2)c1[O-] ZINC000003113595 552289863 /nfs/dbraw/zinc/28/98/63/552289863.db2.gz JSDCXDXPFRSNGV-KIBLKLHPSA-N -2 3 532.188 6.499 50 30 KKEAHL [O-]c1ccc(Br)cc1/C=N/c1ccc(Cc2ccc(/N=C/c3cc(Br)ccc3[O-])cc2)cc1 ZINC000003132944 552292766 /nfs/dbraw/zinc/29/27/66/552292766.db2.gz PGBVMMLNKGQETI-RVSCTIAXSA-N -2 3 564.277 7.715 50 30 KKEAHL O=S(=O)([N-]c1cccc2ccccc21)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)[N-]c3cccc4ccccc43)ccc1-2 ZINC000005344922 552497698 /nfs/dbraw/zinc/49/76/98/552497698.db2.gz SNPMBVFBYXLMRY-UHFFFAOYSA-N -3 3 605.697 6.802 50 30 KKEAHL [O-]c1c(Br)cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c([O-])c1Br ZINC000008694752 553120622 /nfs/dbraw/zinc/12/06/22/553120622.db2.gz MZYLNJPTBWJDKN-BRJLIKDPSA-N -2 3 571.233 5.741 50 30 KKEAHL CCCc1ccc([O-])c(/N=C/c2cc(I)cc(I)c2[O-])c1 ZINC000012353493 553359176 /nfs/dbraw/zinc/35/91/76/553359176.db2.gz FTZRKSBCRGSGKI-DJKKODMXSA-N -2 3 507.109 5.010 50 30 KKEAHL CCC(=C([O-])NC(=Nc1nc(=O)cc(CSc2ccc(C)cc2)[n-]1)Nc1cccc2ccccc21)c1ccccc1 ZINC000017821078 553599953 /nfs/dbraw/zinc/59/99/53/553599953.db2.gz ILSLPBQIRDZGAG-MHZLTWQESA-N -2 3 561.711 7.124 50 30 KKEAHL C=C(C)COc1cccc([C@H](CC(=O)OC)c2c3oc(-c4ccccc4)cc([O-])c-3c([O-])c(O)c2=O)c1 ZINC000096221024 553730156 /nfs/dbraw/zinc/73/01/56/553730156.db2.gz FDFJCJXRVCZZGY-FQEVSTJZSA-N -2 3 502.519 5.227 50 30 biogenic KKEAHL O=S(=O)(c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1)c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1 ZINC000100302057 554291623 /nfs/dbraw/zinc/29/16/23/554291623.db2.gz NPEVWRUTPSBGLH-CMNXJCJSSA-N -2 3 614.315 6.957 50 30 KKEAHL CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1/cc(-c2ccccc2C)n(C)c2ccc(S(=O)(=O)[O-])cc21 ZINC000102313179 554909961 /nfs/dbraw/zinc/90/99/61/554909961.db2.gz QWTSHISZWWXTEW-NMSHJFGGSA-N -2 3 631.905 7.617 50 30 KKEAHL COc1ccc(OC)c(NC=C2C(=O)C(=O)C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4[O-])C(=CNc4cc(OC)ccc4OC)C(=O)C(=O)C5C(C)C)c([O-])c32)c1 ZINC000150346888 571460693 /nfs/dbraw/zinc/46/06/93/571460693.db2.gz JKUFNLRZNPQIOW-NAZWXXJZSA-N -2 3 788.894 9.338 50 30 biogenic KKEAHL [O-]c1ccc(Cc2ccc([O-])c(/N=C/c3cc(Cl)cc(Br)c3[O-])c2)cc1/N=C/c1cc(Cl)cc(Br)c1[O-] ZINC000150351356 571462172 /nfs/dbraw/zinc/46/21/72/571462172.db2.gz WPEBDAFUTONLNL-VVKIDXDZSA-N -4 3 665.165 8.433 50 30 KKEAHL CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)[N-]/N=c2\sc3ccccc3n2C)cc1C(=O)[O-] ZINC000150389020 571471382 /nfs/dbraw/zinc/47/13/82/571471382.db2.gz DSVFBCQRKCGQME-MVJHLKBCSA-N -2 3 651.917 6.987 50 30 KKEAHL [O-]c1ccc(Cc2ccc([O-])c(/N=C/c3cc(Br)cc(Br)c3[O-])c2)cc1/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000150406260 571479609 /nfs/dbraw/zinc/47/96/09/571479609.db2.gz CBBCPPZXWPGBGH-VVKIDXDZSA-N -4 3 754.067 8.651 50 30 KKEAHL CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1/cc(-c2ccc(S(C)(=O)=O)cc2)n(C)c2ccc(S(=O)(=O)[O-])cc21 ZINC000150611119 571523083 /nfs/dbraw/zinc/52/30/83/571523083.db2.gz PZRNPUNHJDKYJT-NMSHJFGGSA-N -2 3 695.970 6.712 50 30 KKEAHL COc1cc(-c2ccc(/N=C/c3cc(Cl)ccc3[O-])c(OC)c2)ccc1/N=C/c1cc(Cl)ccc1[O-] ZINC000003143523 552296194 /nfs/dbraw/zinc/29/61/94/552296194.db2.gz GZKVUQSKNLWQOX-IHXWQEJPSA-N -2 3 521.400 7.590 50 30 KKEAHL CCOC(=O)[C@@]([O-])(c1ccc([N-]C(NC(=O)c2ccccc2OCC)(C(F)(F)F)C(F)(F)F)c(OC)c1)C(F)(F)F ZINC000095725692 553710616 /nfs/dbraw/zinc/71/06/16/553710616.db2.gz KPBHWSLEACNTPG-FQEVSTJZSA-N -2 3 606.438 5.070 50 30 KKEAHL COc1ccc(Nc2nc(N=NCc3cc([N+](=O)[O-])cc(Br)c3[O-])nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000100028057 554183838 /nfs/dbraw/zinc/18/38/38/554183838.db2.gz GTJDBACCLOVSHS-BRJLIKDPSA-N -2 3 596.358 5.098 50 30 KKEAHL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1C(C)C ZINC000100086773 554209266 /nfs/dbraw/zinc/20/92/66/554209266.db2.gz APZVAVHTQKZAOL-UMSFTDKQSA-N -2 3 612.877 9.962 50 30 KKEAHL [O-]c1ccc(Br)cc1/C=N/c1ccc(/C=C/c2ccc(/N=C/c3cc(Br)ccc3[O-])cc2)cc1 ZINC000100457328 554396603 /nfs/dbraw/zinc/39/66/03/554396603.db2.gz BHOWRCIMYCZFEB-SDZURZCKSA-N -2 3 576.288 8.294 50 30 KKEAHL Cc1ccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c(/N=C/c2cc(Br)ccc2[O-])c1 ZINC000100722451 554455938 /nfs/dbraw/zinc/45/59/38/554455938.db2.gz SDOUSYDPCPDKSX-LSHDLFTRSA-N -2 3 516.264 5.682 50 30 KKEAHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]N=C3C(=O)Nc4c3cc(Cl)cc4Cl)c([N+](=O)[O-])c2)c(C)c1 ZINC000102982045 555188364 /nfs/dbraw/zinc/18/83/64/555188364.db2.gz RHXXJJLVGFVPGC-UHFFFAOYSA-N -2 3 534.381 5.088 50 30 KKEAHL CC(C)(C)c1cc(Cl)c([O-])c(/C=N/[C@H]2CCCC[C@H]2/N=C\c2cc(C(C)(C)C)cc(Cl)c2[O-])c1 ZINC000108434781 571423653 /nfs/dbraw/zinc/42/36/53/571423653.db2.gz DBYQQOUSHXHMFK-FPIGSHBCSA-N -2 3 503.514 7.849 50 30 KKEAHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNCc1ccco1)C(=O)C(=O)C3C(C)C)C(=CNCc1ccco1)C(=O)C(=O)C2C(C)C ZINC000150346602 571460564 /nfs/dbraw/zinc/46/05/64/571460564.db2.gz CCZGPBKTHZJBCW-HJTNQMAYSA-N -2 3 676.766 7.845 50 30 biogenic KKEAHL CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1\cc(-c2ccc(OC)c(OC)c2)n(C)c2ccc(S(=O)(=O)[O-])cc21 ZINC000150591456 571521950 /nfs/dbraw/zinc/52/19/50/571521950.db2.gz OJRFYUBLTOGNAI-WUZYOQQESA-N -2 3 677.930 7.326 50 30 KKEAHL Cc1ccc2oc(-c3cc(N=Cc4cc(I)cc(I)c4[O-])ccc3[O-])nc2c1 ZINC000252630724 572271388 /nfs/dbraw/zinc/27/13/88/572271388.db2.gz VEFFUTQJVLSRCJ-UHFFFAOYSA-N -2 3 596.162 6.174 50 30 KKEAHL CCOc1cc(Br)c(Br)c(C=Nc2ccc([O-])c(-c3nc4cc(C)ccc4o3)c2)c1[O-] ZINC000252635894 572271844 /nfs/dbraw/zinc/27/18/44/572271844.db2.gz XBIOMIZYUUBOQB-UHFFFAOYSA-N -2 3 546.215 6.889 50 30 KKEAHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(/C=N/N5CCN(C)CC5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)C[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000253388496 572282937 /nfs/dbraw/zinc/28/29/37/572282937.db2.gz YZTXXSCFLBMQBH-SUQJOJFXSA-N -2 3 806.954 5.365 50 30 KKEAHL CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(c2ccc(Cl)c(Nc3[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc([O-])cc3Cl)c2)C1=O ZINC000254764566 572303484 /nfs/dbraw/zinc/30/34/84/572303484.db2.gz MBZDNWOFYBFREC-IMSFFZSHSA-N -2 3 893.184 14.115 50 30 KKEAHL [O-]C(c1cnc2cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(C([O-])(C(F)(F)F)C(F)(F)F)c2c1)(C(F)(F)F)C(F)(F)F ZINC000150431715 1072903617 /nfs/dbraw/zinc/90/36/17/1072903617.db2.gz LKBPKSFGBUYBAW-UHFFFAOYSA-N -3 3 627.222 6.171 50 30 KKEAHL CCc1ccc2oc(-c3cc(/N=C/c4c([O-])c(OC)cc(Br)c4Br)ccc3[O-])nc2c1 ZINC000002071738 551747535 /nfs/dbraw/zinc/74/75/35/551747535.db2.gz ORYXRYJLWMUVRW-KBKYJPHKSA-N -2 3 546.215 6.753 50 30 KKEAHL CC(C)(C)c1cc(Cl)c([O-])c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(Cl)c2[O-])c1 ZINC000008397854 552997793 /nfs/dbraw/zinc/99/77/93/552997793.db2.gz DBYQQOUSHXHMFK-OZXDELKGSA-N -2 3 503.514 7.849 50 30 KKEAHL CCCCN(CCCC)c1nc(N=NCc2cc(Br)cc(Br)c2[O-])nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000008402461 553006496 /nfs/dbraw/zinc/00/64/96/553006496.db2.gz KBQOVAPEXBWKTR-JFLMPSFJSA-N -2 3 636.349 6.607 50 30 KKEAHL Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000016923203 553583947 /nfs/dbraw/zinc/58/39/47/553583947.db2.gz FLDBNMYJUMAXDQ-TURZUDJPSA-N -2 3 519.648 5.656 50 30 KKEAHL C=C(C)COc1cccc([C@@H](CC(=O)OC)c2c3oc(-c4ccccc4)cc([O-])c-3c([O-])c(O)c2=O)c1 ZINC000096221023 553730177 /nfs/dbraw/zinc/73/01/77/553730177.db2.gz FDFJCJXRVCZZGY-HXUWFJFHSA-N -2 3 502.519 5.227 50 30 biogenic KKEAHL CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(c2ccc([N-]S(C)(=O)=O)c([O-])c2)C1=O ZINC000097954975 553827091 /nfs/dbraw/zinc/82/70/91/553827091.db2.gz OONNEMVXTHLOPR-DEOSSOPVSA-N -2 3 536.779 7.295 50 30 KKEAHL COc1ccc(-c2oc(/N=C/c3cc(Br)c([O-])cc3[O-])c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000097958854 553858405 /nfs/dbraw/zinc/85/84/05/553858405.db2.gz SUAPBAXSENGBOZ-IPPBACCNSA-N -2 3 519.351 6.427 50 30 KKEAHL CN(C(=O)c1cccs1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1C([O-])(C(F)(F)F)C(F)(F)F ZINC000033353629 553926169 /nfs/dbraw/zinc/92/61/69/553926169.db2.gz NLMMMDXLCBEJHQ-UHFFFAOYSA-N -2 3 549.333 5.649 50 30 KKEAHL [O-]c1ccc(Cc2ccc([O-])c(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)c2)cc1/N=C/c1ccc(-c2ccc(Cl)cc2)o1 ZINC000100041964 554192630 /nfs/dbraw/zinc/19/26/30/554192630.db2.gz SQCDNIHNYVNRHW-DAGCGWHASA-N -2 3 607.493 10.017 50 30 KKEAHL C=C(C)[C@@H](CC=C(C)C)C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O ZINC000004098424 571360370 /nfs/dbraw/zinc/36/03/70/571360370.db2.gz QDKLRKZQSOQWJQ-SMDXAGPFSA-N -2 3 602.812 8.915 50 30 endogenous,in-man KKEAHL CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)cc1 ZINC000108450399 571425159 /nfs/dbraw/zinc/42/51/59/571425159.db2.gz UKCODXSOGCMAQW-XMMPIXPASA-N -2 3 560.643 7.011 50 30 biogenic KKEAHL C=C(C)COc1cc([C@H](CC(=O)OC)c2c3oc(-c4ccccc4)cc([O-])c-3c([O-])c(O)c2=O)ccc1OC ZINC000108451410 571425598 /nfs/dbraw/zinc/42/55/98/571425598.db2.gz HGQPXDPYODWARJ-IBGZPJMESA-N -2 3 532.545 5.235 50 30 biogenic KKEAHL O=C1C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000108490853 571425995 /nfs/dbraw/zinc/42/59/95/571425995.db2.gz WRZPTNITMAHYLD-JOCHJYFZSA-N -2 3 552.033 5.380 50 30 KKEAHL O=C(C1=C([O-])C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000108490853 571425997 /nfs/dbraw/zinc/42/59/97/571425997.db2.gz WRZPTNITMAHYLD-JOCHJYFZSA-N -2 3 552.033 5.380 50 30 KKEAHL O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)N([O-])[C@@H]1CCCC[C@H]1N([O-])C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000150340890 571457953 /nfs/dbraw/zinc/45/79/53/571457953.db2.gz VWHFLRGVWVBFFY-NDOUMJCMSA-N -2 3 714.906 9.583 50 30 KKEAHL O=S(=O)(c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1)c1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1 ZINC000150351869 571462297 /nfs/dbraw/zinc/46/22/97/571462297.db2.gz WDVIRVNGPYOVKZ-WCZMLVOGSA-N -2 3 693.211 7.719 50 30 biogenic KKEAHL O=P([O-])([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000158896861 571529971 /nfs/dbraw/zinc/52/99/71/571529971.db2.gz PMWXDQPVJHEZJK-UHFFFAOYSA-N -2 3 628.109 6.834 50 30 KKEAHL CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1\cc(-c2ccc(C3CCCCC3)cc2)n(C)c2ccc(S(=O)(=O)[O-])cc21 ZINC000150627696 571523814 /nfs/dbraw/zinc/52/38/14/571523814.db2.gz QPVFLHRAFZAKCK-WQBMDMGNSA-N -2 3 700.024 9.356 50 30 KKEAHL [O-]c1ccc(Br)cc1/C=N/c1ccccc1-c1ccccc1/N=C/c1cc(Br)ccc1[O-] ZINC000001951119 551735114 /nfs/dbraw/zinc/73/51/14/551735114.db2.gz OOVYKJKVBMMQSU-CMNXJCJSSA-N -2 3 550.250 7.791 50 30 KKEAHL CC1(C)SC(=S)N(/N=C/c2c([O-])ccc3ccccc32)[C@@H]1N([O-])C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000002266712 552085424 /nfs/dbraw/zinc/08/54/24/552085424.db2.gz UQUSFDNWGMJVLL-KSRKCLLLSA-N -2 3 535.478 6.548 50 30 KKEAHL [O-]c1ccccc1Oc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccccc3[O-])c(F)c2F)c(F)c1F ZINC000003015396 552260868 /nfs/dbraw/zinc/26/08/68/552260868.db2.gz BFTIIWNDUAJKAJ-UHFFFAOYSA-N -2 3 514.324 7.462 50 30 KKEAHL Cc1ccc2oc(-c3cc(/N=C\c4cc(I)cc(I)c4[O-])ccc3[O-])nc2c1 ZINC000008427081 553019343 /nfs/dbraw/zinc/01/93/43/553019343.db2.gz VEFFUTQJVLSRCJ-VROXFSQNSA-N -2 3 596.162 6.174 50 30 KKEAHL O=C(C(c1ccccc1)c1ccccc1)N([O-])[C@H]1CCCC[C@@H]1N([O-])C(=O)C(c1ccccc1)c1ccccc1 ZINC000072099480 553640050 /nfs/dbraw/zinc/64/00/50/553640050.db2.gz FSKBHXVAXWHEQT-KYJUHHDHSA-N -2 3 534.656 6.397 50 30 KKEAHL O=C(C(c1ccccc1)c1ccccc1)N([O-])[C@@H]1CCCC[C@H]1N([O-])C(=O)C(c1ccccc1)c1ccccc1 ZINC000072099479 553640101 /nfs/dbraw/zinc/64/01/01/553640101.db2.gz FSKBHXVAXWHEQT-LOYHVIPDSA-N -2 3 534.656 6.397 50 30 KKEAHL C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c([O-])ccc3c2occ(-c2ccc([O-])cc2)c3=O)cc1OC ZINC000096113772 553724270 /nfs/dbraw/zinc/72/42/70/553724270.db2.gz AYCPDCRNRSLQIC-JOCHJYFZSA-N -2 3 516.546 5.530 50 30 biogenic KKEAHL C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)cc1OC ZINC000096115567 553726183 /nfs/dbraw/zinc/72/61/83/553726183.db2.gz SKHKIGGIAUBFPO-HXUWFJFHSA-N -2 3 516.546 5.530 50 30 biogenic KKEAHL CCCCCCCCCCCCCCCCCC[C@H](CC(=O)Nc1cccc(Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[n-]2)c1)C(=O)[O-] ZINC000033354589 553930240 /nfs/dbraw/zinc/93/02/40/553930240.db2.gz HBGGZKGRNDVBFB-HHHXNRCGSA-N -2 3 722.198 11.490 50 30 KKEAHL CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc([N-]S(C)(=O)=O)c([O-])c2)C1=O ZINC000101209929 554678499 /nfs/dbraw/zinc/67/84/99/554678499.db2.gz OONNEMVXTHLOPR-XMMPIXPASA-N -2 3 536.779 7.295 50 30 KKEAHL CC(C)(C)c1cc(Cl)c([O-])c(/C=N/[C@@H]2CCCC[C@@H]2/N=C\c2cc(C(C)(C)C)cc(Cl)c2[O-])c1 ZINC000108434777 571423664 /nfs/dbraw/zinc/42/36/64/571423664.db2.gz DBYQQOUSHXHMFK-LKAOFKDASA-N -2 3 503.514 7.849 50 30 KKEAHL Cc1cc(Br)c([O-])c(/C=N/c2cc(Cc3ccc([O-])c(/N=C/c4cc(C)cc(Br)c4[O-])c3)ccc2[O-])c1 ZINC000150426487 571490734 /nfs/dbraw/zinc/49/07/34/571490734.db2.gz BTWLLALHUJLXDA-KBVBXEEASA-N -4 3 624.329 7.743 50 30 KKEAHL CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(-n2[n-]c(NC(=O)c3ccccc3S(=O)(=O)[O-])c(N=Nc3ccc([O-])cc3Cl)c2=O)cc1 ZINC000150594972 571522341 /nfs/dbraw/zinc/52/23/41/571522341.db2.gz AAFSBMVDPXCRIT-UVINTRQRSA-N -3 3 802.416 8.790 50 30 KKEAHL CCOc1cc(Br)c(Br)c(C=Nc2ccc([O-])c(-c3nc4ccc(C)cc4o3)c2)c1[O-] ZINC000252607325 572267881 /nfs/dbraw/zinc/26/78/81/572267881.db2.gz HAMKLIAFCVSLQN-UHFFFAOYSA-N -2 3 546.215 6.889 50 30 KKEAHL O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cc(I)cc(I)c3[O-])nc(N3CCCCCC3)n2)cc1 ZINC000252617753 572269033 /nfs/dbraw/zinc/26/90/33/572269033.db2.gz KZKOOPCGOYQMNG-UHFFFAOYSA-N -2 3 700.279 5.265 50 30 KKEAHL O=[N+]([O-])c1ccc(C=Nc2ccc(-c3ccc([N-]c4c([N+](=O)[O-])cc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([O-])c1 ZINC000252635227 572271715 /nfs/dbraw/zinc/27/17/15/572271715.db2.gz WVRUEYVUZBNLHI-UHFFFAOYSA-N -2 3 544.436 6.186 50 30 KKEAHL