smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2c(Nc3ccccc3)ccc(Nc3ccc(S(=O)(=O)[O-])cc3)c21 ZINC000004522856 552462657 /nfs/dbraw/zinc/46/26/57/552462657.db2.gz ZHKAOCCDESRMIJ-UHFFFAOYSA-N -2 0 550.570 4.443 40 10 KICBRL CC(=O)Nc1ccc(NN=C2C(=O)c3c(cc(S(=O)(=O)[O-])cc3OC(=O)c3ccc(N)cc3)C=C2S(=O)(=O)[O-])cc1 ZINC000004523163 552462854 /nfs/dbraw/zinc/46/28/54/552462854.db2.gz FXVSFWGJQNDQDU-ZQHSETAFSA-N -2 0 600.587 4.214 40 10 KICBRL CC(=O)Nc1cc(/N=N\c2cc(/N=N\c3cc(NC(C)=O)cc(S(=O)(=O)[O-])c3)c(N)cc2N)cc(S(=O)(=O)[O-])c1 ZINC000004701179 552472000 /nfs/dbraw/zinc/47/20/00/552472000.db2.gz WNLRSKGBJFLFCB-ZUELCTOOSA-N -2 0 590.600 4.092 40 10 KICBRL O=c1c(Br)cc2c(-c3ccccc3S(=O)(=O)[O-])c3cc(Br)c([O-])c(O)c3oc-2c1O ZINC000005226106 552495736 /nfs/dbraw/zinc/49/57/36/552495736.db2.gz NZBIQVXBGVBMFU-UHFFFAOYSA-N -2 0 558.156 4.453 40 10 KICBRL O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc23)c1 ZINC000006089031 552531076 /nfs/dbraw/zinc/53/10/76/552531076.db2.gz HGOCOMPTXFNHQS-UHFFFAOYSA-N -2 0 528.524 4.258 40 10 KICBRL CCOc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000006508337 552596917 /nfs/dbraw/zinc/59/69/17/552596917.db2.gz AYWSOTDHBNFIEV-HMAPJEAMSA-N -2 0 532.574 4.202 40 10 KICBRL CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000009260116 553227963 /nfs/dbraw/zinc/22/79/63/553227963.db2.gz YOVBEYVORJHANU-UNOMPAQXSA-N -2 0 504.495 4.239 40 10 KICBRL COc1ccc(N2C(=O)/C(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C(=O)[N-]C2=S)c(OC)c1 ZINC000009263190 553228708 /nfs/dbraw/zinc/22/87/08/553228708.db2.gz GKZVYUJPEPDXTB-YBEGLDIGSA-N -2 0 512.927 4.147 40 10 KICBRL COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000009310854 553239068 /nfs/dbraw/zinc/23/90/68/553239068.db2.gz CLSIRBQMSXAGPB-BKUYFWCQSA-N -2 0 502.548 4.112 40 10 KICBRL O=C([O-])CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)[O-])c3ccccc32)SC1=S ZINC000011565461 553338972 /nfs/dbraw/zinc/33/89/72/553338972.db2.gz WXDBJKWRBKWZBJ-MRCUWXFGSA-N -2 0 504.630 4.285 40 10 KICBRL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000015012478 553525543 /nfs/dbraw/zinc/52/55/43/553525543.db2.gz OSZMOTIILJKSQD-PXNMLYILSA-N -2 0 517.332 4.435 40 10 KICBRL COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000015223735 553529085 /nfs/dbraw/zinc/52/90/85/553529085.db2.gz GNSVAKUEPXWQSP-XKZIYDEJSA-N -2 0 516.575 4.421 40 10 KICBRL COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(C(=O)[O-])c1OCc1ccccc1 ZINC000016195727 553556642 /nfs/dbraw/zinc/55/66/42/553556642.db2.gz BEUJHKIHCULCSA-JAIQZWGSSA-N -2 0 517.450 4.387 40 10 KICBRL Cc1ccc(S(=O)(=O)[N-]c2nc(-c3csc([N-]S(=O)(=O)c4ccc(C)cc4)n3)cs2)cc1 ZINC000016310671 553559734 /nfs/dbraw/zinc/55/97/34/553559734.db2.gz QAVOLXHARWUQSK-UHFFFAOYSA-N -2 0 506.656 4.485 40 10 KICBRL CC(=Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000020286492 553632466 /nfs/dbraw/zinc/63/24/66/553632466.db2.gz OCEGCNCDGPDIFR-QNGOZBTKSA-N -2 0 519.612 4.304 40 10 KICBRL CC(=Nc1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000020286506 553632418 /nfs/dbraw/zinc/63/24/18/553632418.db2.gz QOWABQLYXYDGBH-QNGOZBTKSA-N -2 0 510.532 4.109 40 10 KICBRL COc1ccc(S(=O)(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc(C(C)C)c2[O-])cc1 ZINC000026787047 553821681 /nfs/dbraw/zinc/82/16/81/553821681.db2.gz BIYAXLPYCRSHIN-UHFFFAOYSA-N -2 0 506.558 4.066 40 10 KICBRL COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4)c(C(=O)[O-])c3)C2=O)cc1 ZINC000032115626 553864689 /nfs/dbraw/zinc/86/46/89/553864689.db2.gz XSTKQXZIKKEKIM-STZFKDTASA-N -2 0 500.463 4.257 40 10 KICBRL COc1cccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c1OCc1cccc(C(=O)[O-])c1 ZINC000032193772 553867008 /nfs/dbraw/zinc/86/70/08/553867008.db2.gz IZPKLWGQHWFMGO-DEDYPNTBSA-N -2 0 506.898 4.292 40 10 KICBRL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C2=O)cc1 ZINC000033321548 553921080 /nfs/dbraw/zinc/92/10/80/553921080.db2.gz OTPNJEIYSANAED-BKUYFWCQSA-N -2 0 502.479 4.488 40 10 KICBRL Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O ZINC000044359329 554301805 /nfs/dbraw/zinc/30/18/05/554301805.db2.gz RZKYWROKRXTQRR-UHFFFAOYSA-N -2 0 565.585 4.025 40 10 in-vivo KICBRL COc1cccc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c1OCc1cccc(C(=O)[O-])c1 ZINC000059104294 554379647 /nfs/dbraw/zinc/37/96/47/554379647.db2.gz STFJJOUDFBDXSQ-YBFXNURJSA-N -2 0 516.462 4.208 40 10 KICBRL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000059198210 193890806 /nfs/dbraw/zinc/89/08/06/193890806.db2.gz STJQJZJUSRMRSF-AWNIVKPZSA-N -2 0 509.696 4.081 40 10 KICBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059248671 554386922 /nfs/dbraw/zinc/38/69/22/554386922.db2.gz BLGPUSBKLKUTRK-LPYMAVHISA-N -2 0 500.507 4.256 40 10 KICBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059248733 554387138 /nfs/dbraw/zinc/38/71/38/554387138.db2.gz UMKIPOITHJGOFJ-UDWIEESQSA-N -2 0 506.898 4.292 40 10 KICBRL CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O ZINC000059302441 554388138 /nfs/dbraw/zinc/38/81/38/554388138.db2.gz JYTMYEPVMLZNFO-KGENOOAVSA-N -2 0 500.507 4.201 40 10 KICBRL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059302789 554388143 /nfs/dbraw/zinc/38/81/43/554388143.db2.gz HJZVPUGDPCEOLD-FYJGNVAPSA-N -2 0 516.575 4.421 40 10 KICBRL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059302865 554388112 /nfs/dbraw/zinc/38/81/12/554388112.db2.gz WRTJULQQALNMHC-FYJGNVAPSA-N -2 0 502.548 4.112 40 10 KICBRL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059303067 554388060 /nfs/dbraw/zinc/38/80/60/554388060.db2.gz HJTHSVHGFLTNGZ-LPYMAVHISA-N -2 0 516.575 4.421 40 10 KICBRL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059303294 554388126 /nfs/dbraw/zinc/38/81/26/554388126.db2.gz ZUWUTGSGAYLTPD-DEDYPNTBSA-N -2 0 502.548 4.112 40 10 KICBRL O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)c([O-])c(Br)c1 ZINC000059426670 554395175 /nfs/dbraw/zinc/39/51/75/554395175.db2.gz XJULBDYFQAVFDI-VZUCSPMQSA-N -2 0 500.530 4.237 40 10 KICBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059678487 554424306 /nfs/dbraw/zinc/42/43/06/554424306.db2.gz SCQOTMKHXWPSEC-FYJGNVAPSA-N -2 0 500.507 4.256 40 10 KICBRL CC(=O)Nc1cc(/N=N/c2cc(/N=N\c3cc(NC(C)=O)cc(S(=O)(=O)[O-])c3)c(N)cc2N)cc(S(=O)(=O)[O-])c1 ZINC000068563398 554539069 /nfs/dbraw/zinc/53/90/69/554539069.db2.gz WNLRSKGBJFLFCB-JOKXDOCYSA-N -2 0 590.600 4.092 40 10 KICBRL Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)[O-])c3c2C(=O)c2ccc(O)c(O)c2C3=O)c(S(=O)(=O)[O-])c1 ZINC000068601187 553592413 /nfs/dbraw/zinc/59/24/13/553592413.db2.gz NHUODSVVKYFLHQ-UHFFFAOYSA-N -2 0 610.622 4.471 40 10 KICBRL COc1ccccc1NC(=O)[C@@H](N=Nc1ccc(-c2nc3ccc(C)c(S(=O)(=O)[O-])c3s2)cc1S(=O)(=O)[O-])C(C)=O ZINC000095731740 553711366 /nfs/dbraw/zinc/71/13/66/553711366.db2.gz JEPNNQGUMUZZHF-GHFCYRQVSA-N -2 0 618.671 4.454 40 10 KICBRL O=C1c2ccccc2C(=O)c2c(Nc3cccc(S(=O)(=O)[O-])c3)c(Nc3ccc(S(=O)(=O)[O-])cc3)cc(O)c21 ZINC000100047204 554193772 /nfs/dbraw/zinc/19/37/72/554193772.db2.gz QMRDMSWVJZPXDZ-UHFFFAOYSA-N -2 0 566.569 4.148 40 10 KICBRL O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(Br)c([O-])c(I)c1 ZINC000100192693 554245044 /nfs/dbraw/zinc/24/50/44/554245044.db2.gz JFPUVUCMVBDASN-WZUFQYTHSA-N -2 0 547.530 4.079 40 10 KICBRL COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000100199687 554246624 /nfs/dbraw/zinc/24/66/24/554246624.db2.gz RTPMMIUZEAXSAD-NDENLUEZSA-N -2 0 551.349 4.401 40 10 KICBRL COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000100201158 554246940 /nfs/dbraw/zinc/24/69/40/554246940.db2.gz VDLPJLHEBCLWGU-NDENLUEZSA-N -2 0 522.966 4.457 40 10 KICBRL COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000100201535 554246951 /nfs/dbraw/zinc/24/69/51/554246951.db2.gz XAXGLXSELQVVIG-JAIQZWGSSA-N -2 0 522.966 4.457 40 10 KICBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000100251991 554262952 /nfs/dbraw/zinc/26/29/52/554262952.db2.gz WYDLRNFSKJPWAR-QGMBQPNBSA-N -2 0 595.358 4.130 40 10 KICBRL Cc1ccc(NC(=O)Cn2cc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(C(=O)[O-])cc4)C3=O)c3ccccc32)cc1 ZINC000100357629 554338130 /nfs/dbraw/zinc/33/81/30/554338130.db2.gz UZDKFNNPCSOXFN-OEAKJJBVSA-N -2 0 538.585 4.118 40 10 KICBRL O=C([O-])c1ccc(N2C(=O)/C(=C/c3cn(CC(=O)Nc4ccc(Cl)cc4)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000100364603 554350052 /nfs/dbraw/zinc/35/00/52/554350052.db2.gz SVDOTJQHOWESFX-LPYMAVHISA-N -2 0 559.003 4.463 40 10 KICBRL CC(=O)Nc1cc(/N=N/c2cc(/N=N/c3cc(NC(C)=O)cc(S(=O)(=O)[O-])c3)c(N)cc2N)cc(S(=O)(=O)[O-])c1 ZINC000100368832 554354878 /nfs/dbraw/zinc/35/48/78/554354878.db2.gz WNLRSKGBJFLFCB-QAVVBOBSSA-N -2 0 590.600 4.092 40 10 KICBRL COc1ccccc1NC(=O)[C@@H](N=Nc1ccc(-c2nc3ccc(C)c(S(=O)(=O)[O-])c3s2)cc1S(=O)(=O)[O-])C(C)=O ZINC000100414958 554380227 /nfs/dbraw/zinc/38/02/27/554380227.db2.gz JEPNNQGUMUZZHF-QPGSPHQCSA-N -2 0 618.671 4.454 40 10 KICBRL COc1ccccc1NC(=O)[C@H](N=Nc1ccc(-c2nc3ccc(C)c(S(=O)(=O)[O-])c3s2)cc1S(=O)(=O)[O-])C(C)=O ZINC000100414962 554380360 /nfs/dbraw/zinc/38/03/60/554380360.db2.gz JEPNNQGUMUZZHF-KRAFASIDSA-N -2 0 618.671 4.454 40 10 KICBRL COc1ccccc1NC(=O)[C@H](N=Nc1ccc(-c2nc3ccc(C)c(S(=O)(=O)[O-])c3s2)cc1S(=O)(=O)[O-])C(C)=O ZINC000100414964 554380335 /nfs/dbraw/zinc/38/03/35/554380335.db2.gz JEPNNQGUMUZZHF-PNCZSKEESA-N -2 0 618.671 4.454 40 10 KICBRL CCc1nnc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4cccc(Cl)c4)c3=O)cc2)s1 ZINC000100507277 554408126 /nfs/dbraw/zinc/40/81/26/554408126.db2.gz SDVFVRHYJNADMV-PDGQHHTCSA-N -2 0 503.009 4.273 40 10 KICBRL Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000101112588 554642098 /nfs/dbraw/zinc/64/20/98/554642098.db2.gz BBLJDPRSGRIDOR-JZTLMNBPSA-N -2 0 619.421 4.459 40 10 KICBRL CCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C(F)(F)F)c(Br)cc1OCC(=O)[O-] ZINC000101603092 554804822 /nfs/dbraw/zinc/80/48/22/554804822.db2.gz FFTVXYQSQUBAJB-AUWJEWJLSA-N -2 0 557.275 4.358 40 10 KICBRL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(Cl)c(NS(=O)(=O)c2cc(C(=O)[O-])ccc2OC)c(Cl)c1 ZINC000101653345 554817679 /nfs/dbraw/zinc/81/76/79/554817679.db2.gz IOBOFGRZRMCAKG-UHFFFAOYSA-N -3 0 605.430 4.009 40 10 KICBRL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(Cl)c(C(=O)[O-])c4)c3C)C2=O)c(OC)c1 ZINC000101682904 554828704 /nfs/dbraw/zinc/82/87/04/554828704.db2.gz SODPEFMTCVSFJC-VXLYETTFSA-N -2 0 523.929 4.129 40 10 KICBRL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000103794288 555481556 /nfs/dbraw/zinc/48/15/56/555481556.db2.gz YZZWEZTYNDGKDA-UDWIEESQSA-N -2 0 522.966 4.457 40 10 KICBRL CCOc1cccc(N2C(=O)/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C(=O)[N-]C2=S)c1 ZINC000103794531 555481625 /nfs/dbraw/zinc/48/16/25/555481625.db2.gz ZBAJKNQPGOGYLZ-LPYMAVHISA-N -2 0 532.574 4.202 40 10 KICBRL CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3ccc(C(=O)[O-])cc3)C2=O)c1 ZINC000103843771 571362784 /nfs/dbraw/zinc/36/27/84/571362784.db2.gz LEJDZWVTNGDZSV-PXLXIMEGSA-N -2 0 530.533 4.428 40 10 KICBRL O=C([O-])c1ccc(COc2ccccc2/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1 ZINC000103845678 571363208 /nfs/dbraw/zinc/36/32/08/571363208.db2.gz VLAWJLONNQAEIJ-UDWIEESQSA-N -2 0 521.323 4.393 40 10 KICBRL CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)C2=O)c1 ZINC000103846561 571363445 /nfs/dbraw/zinc/36/34/45/571363445.db2.gz AWOSFRXEBIAQHZ-HZHRSRAPSA-N -2 0 530.533 4.428 40 10 KICBRL CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC(=O)[O-])c(Br)c3)C2=O)c1 ZINC000103846677 571363467 /nfs/dbraw/zinc/36/34/67/571363467.db2.gz DABHVRXIKOQIOG-VGOFMYFVSA-N -2 0 567.776 4.030 40 10 KICBRL O=C([O-])c1ccc(COc2ccccc2/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000103846689 571363406 /nfs/dbraw/zinc/36/34/06/571363406.db2.gz ARRJOGNOLCYNGI-DEDYPNTBSA-N -2 0 521.323 4.393 40 10 KICBRL O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)cc2I)cc1 ZINC000103849720 571364216 /nfs/dbraw/zinc/36/42/16/571364216.db2.gz FUMNDAQNAVSGNK-YBFXNURJSA-N -2 0 586.313 4.374 40 10 KICBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000103849814 571364349 /nfs/dbraw/zinc/36/43/49/571364349.db2.gz NURVXQQDPWTJPS-VXLYETTFSA-N -2 0 524.888 4.431 40 10 KICBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000103849945 571364241 /nfs/dbraw/zinc/36/42/41/571364241.db2.gz MOSOABRYQJDUBL-VXLYETTFSA-N -2 0 616.339 4.383 40 10 KICBRL O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2)cc1 ZINC000103858398 571366649 /nfs/dbraw/zinc/36/66/49/571366649.db2.gz DGLCEFHIIRNOAX-FYJGNVAPSA-N -2 0 521.323 4.393 40 10 KICBRL O=C([O-])COc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1Br ZINC000103858485 571366518 /nfs/dbraw/zinc/36/65/18/571366518.db2.gz DADJDEJNFAALKL-LFYBBSHMSA-N -2 0 603.017 4.104 40 10 KICBRL Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccccc1C(=O)[O-] ZINC000103860347 571367437 /nfs/dbraw/zinc/36/74/37/571367437.db2.gz XFEGJGXVJQYUQW-XDHOZWIPSA-N -2 0 524.396 4.386 40 10 KICBRL CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1 ZINC000103919102 571369543 /nfs/dbraw/zinc/36/95/43/571369543.db2.gz NXZXZEFAIHTQPI-MOHJPFBDSA-N -2 0 520.615 4.483 40 10 KICBRL CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1 ZINC000103919118 571369510 /nfs/dbraw/zinc/36/95/10/571369510.db2.gz ZDBUFKQSGZKKBY-QJOMJCCJSA-N -2 0 535.586 4.383 40 10 KICBRL COC(=O)Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000103920116 571369714 /nfs/dbraw/zinc/36/97/14/571369714.db2.gz HZRQKRIEJAEZPN-KQWNVCNZSA-N -2 0 580.648 4.354 40 10 KICBRL COC(=O)Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000103920181 571369652 /nfs/dbraw/zinc/36/96/52/571369652.db2.gz IHVUMDPSJSZPAG-JLPGSUDCSA-N -2 0 562.633 4.144 40 10 KICBRL COC(=O)Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)nn2)cc1 ZINC000103920205 571369712 /nfs/dbraw/zinc/36/97/12/571369712.db2.gz DFRDNPAHPZGQOD-UCQKPKSFSA-N -2 0 598.066 4.192 40 10 KICBRL O=c1c(N=Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c([O-])n(-c2ccccc2)c(=S)n1-c1ccccc1 ZINC000104240915 571377718 /nfs/dbraw/zinc/37/77/18/571377718.db2.gz ROPMBMQGOCGNSH-FLWNBWAVSA-N -2 0 557.617 4.095 40 10 KICBRL O=c1c(N=Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c([O-])n(-c2ccccc2)c(=S)n1-c1ccccc1 ZINC000104240920 571377709 /nfs/dbraw/zinc/37/77/09/571377709.db2.gz ROPMBMQGOCGNSH-QVIHXGFCSA-N -2 0 557.617 4.095 40 10 KICBRL CC(=O)Nc1ccc(NN=C2C(=O)c3c(cc(S(=O)(=O)[O-])cc3OC(=O)c3ccc(N)cc3)C=C2S(=O)(=O)[O-])cc1 ZINC000104367131 571379707 /nfs/dbraw/zinc/37/97/07/571379707.db2.gz FXVSFWGJQNDQDU-ZIADKAODSA-N -2 0 600.587 4.214 40 10 KICBRL CC(=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)nn2)cc1)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O ZINC000112299961 571438473 /nfs/dbraw/zinc/43/84/73/571438473.db2.gz CMGABGCPBYXTTK-BKUYFWCQSA-N -2 0 500.943 4.179 40 10 KICBRL COc1ccc(-n2[n-]c(C)c(C(C)=Nc3ccc(S(=O)(=O)[N-]c4ccc(Cl)nn4)cc3)c2=O)cc1 ZINC000113474685 571438818 /nfs/dbraw/zinc/43/88/18/571438818.db2.gz QZCKQBWFXJOFGP-HMAPJEAMSA-N -2 0 512.979 4.048 40 10 KICBRL O=S(=O)([O-])c1ccc2c(c1)c(Nc1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-])cc1c2nc2ccccc2[n+]1-c1ccccc1 ZINC000150356639 571463268 /nfs/dbraw/zinc/46/32/68/571463268.db2.gz AWVYDATYHKYCOW-UHFFFAOYSA-O -2 0 638.681 4.302 40 10 in-vitro KICBRL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(/N=N/N3CCN(/N=N/c4ccc(S(=O)(=O)[N-]c5nc(C)cc(C)n5)cc4)CC3)cc2)n1 ZINC000150377974 571466687 /nfs/dbraw/zinc/46/66/87/571466687.db2.gz BVPRSGMWJMMMQM-YEQLPCBTSA-N -2 0 664.778 4.417 40 10 KICBRL CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(I)c3)C2=O)cc1 ZINC000150380368 571466938 /nfs/dbraw/zinc/46/69/38/571466938.db2.gz HLBRPXDMNPCAOJ-CHHVJCJISA-N -2 0 660.202 4.149 40 10 KICBRL O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(I)c([O-])c(I)c1 ZINC000150383829 571468053 /nfs/dbraw/zinc/46/80/53/571468053.db2.gz PYLLTGYPGCUUSB-VZUCSPMQSA-N -2 0 655.049 4.195 40 10 KICBRL O=C([O-])CCN1C(=O)/C(=C/c2ccccc2OCCOc2ccccc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)SC1=S ZINC000150445494 571500437 /nfs/dbraw/zinc/50/04/37/571500437.db2.gz BVMTUTHCMHYCMV-BMJUYKDLSA-N -2 0 644.774 4.496 40 10 KICBRL CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c(I)c3)C2=O)c1 ZINC000164346746 571546343 /nfs/dbraw/zinc/54/63/43/571546343.db2.gz PIUOPGDSKUVSGH-NTUHNPAUSA-N -2 0 648.191 4.065 40 10 KICBRL O=c1c(=NNc2ccccc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(=NNc3ccccc3S(=O)(=O)[O-])c(=O)c1=2 ZINC000254797509 572303570 /nfs/dbraw/zinc/30/35/70/572303570.db2.gz ILROUJLNAZOVJV-UHFFFAOYSA-N -4 0 688.652 4.069 40 10 KICBRL Cc1[n-]n(-c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1 ZINC000263614742 1064279254 /nfs/dbraw/zinc/27/92/54/1064279254.db2.gz SWTAMHBAAIVEKW-UHFFFAOYSA-N -3 0 507.333 4.102 40 10 in-vitro KICBRL COc1cc(S(=O)(=O)Nc2ccccc2)ccc1NC=C1C(=O)[N-]C(=O)N(c2cc(C)c(Br)cc2C)C1=O ZINC000408530904 572174038 /nfs/dbraw/zinc/17/40/38/572174038.db2.gz JUEGGPRSODYMBV-XMHGGMMESA-N -2 0 599.463 4.454 40 10 KICBRL COc1cc(-n2[n-]c(C)c(C=Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)c2=O)ccc1Cl ZINC000408534701 572186452 /nfs/dbraw/zinc/18/64/52/572186452.db2.gz WLWFOQDVTOKPIU-MOSHPQCFSA-N -2 0 527.006 4.275 40 10 KICBRL O=C([O-])c1ccc(Cn2cc(/C=C3\C(=O)[N-]C(=S)N(c4cccc(Cl)c4)C3=O)c3ccccc32)o1 ZINC000408541178 572207753 /nfs/dbraw/zinc/20/77/53/572207753.db2.gz BUSVBAFOKCIBAX-VXLYETTFSA-N -2 0 505.939 4.466 40 10 KICBRL O=C([O-])c1ccc(Cn2cc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)c3ccccc32)o1 ZINC000408541232 572207786 /nfs/dbraw/zinc/20/77/86/572207786.db2.gz FIWUGQANQSQLRS-YBFXNURJSA-N -2 0 534.322 4.410 40 10 KICBRL O=C([O-])c1ccc(Cn2cc(/C=C3\C(=O)[N-]C(=O)N(c4cccc(Br)c4)C3=O)c3ccccc32)o1 ZINC000408542093 572209649 /nfs/dbraw/zinc/20/96/49/572209649.db2.gz GYEDEULWDUVOIY-VXLYETTFSA-N -2 0 534.322 4.410 40 10 KICBRL O=C([O-])c1ccc(Cn2cc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)o1 ZINC000408543408 572212556 /nfs/dbraw/zinc/21/25/56/572212556.db2.gz QXWITGQEHGFDND-YBFXNURJSA-N -2 0 505.939 4.466 40 10 KICBRL CCOc1cccc(N2C(=O)/C(=C/c3cn(Cc4ccc(C(=O)[O-])o4)c4ccccc34)C(=O)[N-]C2=S)c1 ZINC000408544562 572215798 /nfs/dbraw/zinc/21/57/98/572215798.db2.gz XBZCHEQBUUJFAO-CIAFOILYSA-N -2 0 515.547 4.211 40 10 KICBRL CCOc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccc(C(=O)[O-])o4)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000408544907 572216767 /nfs/dbraw/zinc/21/67/67/572216767.db2.gz VXRQYWIAJXLATQ-FYJGNVAPSA-N -2 0 515.547 4.211 40 10 KICBRL O=C([O-])COc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1I ZINC000408773382 1064290661 /nfs/dbraw/zinc/29/06/61/1064290661.db2.gz KJWFZRORQFXYRX-XCVCLJGOSA-N -2 0 687.011 4.332 40 10 KICBRL Cc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=Cc2cc(I)c(OCC(=O)[O-])c(I)c2)C1=O ZINC000408777332 1064289953 /nfs/dbraw/zinc/28/99/53/1064289953.db2.gz YRPZKQQBSMYMLP-LFYBBSHMSA-N -2 0 711.044 4.097 40 10 KICBRL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(I)c3)C2=O)cc1 ZINC000408781373 1064291556 /nfs/dbraw/zinc/29/15/56/1064291556.db2.gz BYGWCDRQGUGIFW-UDWIEESQSA-N -2 0 598.349 4.243 40 10 KICBRL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408859749 1064272204 /nfs/dbraw/zinc/27/22/04/1064272204.db2.gz YTBGPUGPTRZVRB-IZZDOVSWSA-N -2 0 574.236 4.449 40 10 KICBRL CCCOc1ccc(CN2C(=O)[N-]C(=O)/C(=C\c3cc(Br)c(OCC(=O)[O-])c(Br)c3)C2=O)cc1OC ZINC000409134433 1064276207 /nfs/dbraw/zinc/27/62/07/1064276207.db2.gz SQDOYPMTFSFYKN-VIZOYTHASA-N -2 0 626.254 4.134 40 10 KICBRL