smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2ccccc2C(=O)[O-])[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000026681030 1071167624 /nfs/dbraw/zinc/16/76/24/1071167624.db2.gz DMCYFBIKHAAKSS-VYPNEUSHSA-N -1 0 522.649 5.954 50 10 KKCARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC=C2C(=O)N(c3ccccc3)N=C2C)ccc1N1CCCCC1 ZINC000102918859 1071304877 /nfs/dbraw/zinc/30/48/77/1071304877.db2.gz YRXYBHVMBYONKT-HIXSDJFHSA-N -1 0 545.665 5.205 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1cccc(C)c1 ZINC000000640737 551506870 /nfs/dbraw/zinc/50/68/70/551506870.db2.gz DUZZPNOOIJVLBL-FYJGNVAPSA-N -1 0 507.384 5.197 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCc4ccc(Cl)cc4Cl)c(OC)c3)C2=O)cc1 ZINC000000666168 551517457 /nfs/dbraw/zinc/51/74/57/551517457.db2.gz AXZCMJJWIQXKMZ-DJKKODMXSA-N -1 0 561.805 6.750 50 10 KKCARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000000693760 551527749 /nfs/dbraw/zinc/52/77/49/551527749.db2.gz SZWLOQJSELMLAT-MHWRWJLKSA-N -1 0 519.829 5.678 50 10 KKCARM CCOc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(Br)cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000001406529 551661823 /nfs/dbraw/zinc/66/18/23/551661823.db2.gz PQALYMWHQMCGPR-HYARGMPZSA-N -1 0 524.440 5.927 50 10 KKCARM CCCCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)OCC)cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000002064159 551744962 /nfs/dbraw/zinc/74/49/62/551744962.db2.gz YFEUDLMKXHAFNM-NLRVBDNBSA-N -1 0 529.662 5.445 50 10 KKCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccc(C(C)(C)C)cc4)c4ccccc34)C2=O)c1 ZINC000002149596 551777800 /nfs/dbraw/zinc/77/78/00/551777800.db2.gz MYLPIMHAUWESOI-ZXVVBBHZSA-N -1 0 521.617 6.833 50 10 KKCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cc(Br)ccc1OCCCOc1ccc(Cl)cc1 ZINC000002180227 551784952 /nfs/dbraw/zinc/78/49/52/551784952.db2.gz NWWDJEKVEDJPJY-CJLVFECKSA-N -1 0 527.802 5.412 50 10 KKCARM Cc1ccc(OCCCOc2ccc(Br)cc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000002180293 551785003 /nfs/dbraw/zinc/78/50/03/551785003.db2.gz BCMDOCDXSOVGHT-HAVVHWLPSA-N -1 0 507.384 5.067 50 10 KKCARM Cc1cc(C)c(N2C(=O)N=C([O-])/C(=C\c3c(C)c4cc5c6c(c4oc3=O)CCCN6CCC5)C2=O)c(C)c1 ZINC000002256735 551803057 /nfs/dbraw/zinc/80/30/57/551803057.db2.gz NSQMXXHUGRDKHX-OEAKJJBVSA-N -1 0 511.578 5.232 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4c(Cl)cccc4Cl)c4ccccc34)C2=O)cc1 ZINC000002210856 552081266 /nfs/dbraw/zinc/08/12/66/552081266.db2.gz OYHVRRACGRWTJZ-KGENOOAVSA-N -1 0 518.400 6.430 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(Br)c2ccccc21 ZINC000002314654 552092236 /nfs/dbraw/zinc/09/22/36/552092236.db2.gz PRJBBEZMBJBDMA-JCMHNJIXSA-N -1 0 520.427 5.804 50 10 KKCARM Cc1ccc(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)cc1 ZINC000002375462 552106468 /nfs/dbraw/zinc/10/64/68/552106468.db2.gz VUUBYVHYAHIVKN-UQQQWYQISA-N -1 0 513.981 5.739 50 10 KKCARM COc1cccc(N2C(=O)C(=Cc3ccc4c(c3)CCN4Cc3ccccc3Cl)C(=O)[N-]C2=S)c1 ZINC000002386091 552108013 /nfs/dbraw/zinc/10/80/13/552108013.db2.gz OSUVMBAUFKYWRF-HYARGMPZSA-N -1 0 504.011 5.583 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC1=S ZINC000002520521 552127110 /nfs/dbraw/zinc/12/71/10/552127110.db2.gz MXHRONFNLUAJTA-OYKKKHCWSA-N -1 0 545.617 5.543 50 10 KKCARM CCCOc1ccc2cc(-c3csc([N-]S(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)n3)c(=O)oc2c1 ZINC000002629298 552139524 /nfs/dbraw/zinc/13/95/24/552139524.db2.gz UVKWLLADFZTORT-UHFFFAOYSA-N -1 0 544.960 6.178 50 10 KKCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(C(C)C)cc4)C3=O)c1C)CCCC2 ZINC000002873453 552207182 /nfs/dbraw/zinc/20/71/82/552207182.db2.gz NKNWDZXFJMECFC-LFVJCYFKSA-N -1 0 559.688 6.001 50 10 KKCARM COc1cc(C(=O)N[C@H](c2ccc(Cl)cc2)c2cc([N+](=O)[O-])c3cccnc3c2[O-])cc(OC)c1OC ZINC000002921358 552220670 /nfs/dbraw/zinc/22/06/70/552220670.db2.gz DMNLDBIMTXXNIL-JOCHJYFZSA-N -1 0 523.929 5.047 50 10 KKCARM O=C1/C(=C/c2cc(Br)c([O-])c(Br)c2)SC(=S)N1c1cccc(Cl)c1 ZINC000002933166 552226848 /nfs/dbraw/zinc/22/68/48/552226848.db2.gz PCFXOOBNCIJIFT-MLPAPPSSSA-N -1 0 505.640 5.976 50 10 KKCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O ZINC000002956254 552231025 /nfs/dbraw/zinc/23/10/25/552231025.db2.gz HZZFRVCNZJGCBV-IBGZPJMESA-N -1 0 529.920 5.166 50 10 KKCARM CCC(=C\c1sc2ccc3sccc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccc3sccc3c2N1CCCS(=O)(=O)[O-] ZINC000003921279 552422311 /nfs/dbraw/zinc/42/23/11/552422311.db2.gz FILVCZBPFRZKED-UHFFFAOYSA-O -1 0 693.961 7.421 50 10 KKCARM CCC(=C\c1sc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-] ZINC000004013450 552425971 /nfs/dbraw/zinc/42/59/71/552425971.db2.gz UYCPAILJNQDEKB-UHFFFAOYSA-O -1 0 733.979 8.326 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1 ZINC000004047888 552431378 /nfs/dbraw/zinc/43/13/78/552431378.db2.gz UCSBJCKGUCTKID-RRAHZORUSA-N -1 0 544.010 7.971 50 10 KKCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c1C)CCCC2 ZINC000004209207 552449290 /nfs/dbraw/zinc/44/92/90/552449290.db2.gz PDJUKYWPVAVBDW-KGENOOAVSA-N -1 0 552.052 5.531 50 10 KKCARM CCC(=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2c3ccsc3ccc2N1CCCS(=O)(=O)[O-] ZINC000004551965 552466133 /nfs/dbraw/zinc/46/61/33/552466133.db2.gz BGPHSBZIYDBWTC-UHFFFAOYSA-O -1 0 723.987 7.430 50 10 KKCARM CC/C(C=C1Sc2cc(C)ccc2N1CCCS(=O)(=O)[O-])=C/c1sc2cc(C)ccc2[n+]1CCCS(=O)(=O)[O-] ZINC000004558569 552467393 /nfs/dbraw/zinc/46/73/93/552467393.db2.gz LVTVMLLUCNYTCB-UHFFFAOYSA-O -1 0 609.837 5.609 50 10 KKCARM Cc1cc(C(=O)[C@@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)s3)cc2)c(C)n1-c1ccccc1 ZINC000006153015 552551822 /nfs/dbraw/zinc/55/18/22/552551822.db2.gz MIWSOYLYOQEBOP-GOSISDBHSA-N -1 0 543.066 6.038 50 10 KKCARM Cc1ccc(C)c(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)c1 ZINC000006269477 552575818 /nfs/dbraw/zinc/57/58/18/552575818.db2.gz OGKCHCMZLPBWIP-NRFANRHFSA-N -1 0 523.529 5.130 50 10 KKCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000006474182 552592179 /nfs/dbraw/zinc/59/21/79/552592179.db2.gz DFOJOEXNNJPONE-VFCFBJKWSA-N -1 0 544.010 7.131 50 10 KKCARM O=S(=O)([O-])c1ccc(Nc2cc3c(nc4ccccc4[n+]3-c3ccccc3)c3ccccc23)c(S(=O)(=O)[O-])c1 ZINC000006474035 552592215 /nfs/dbraw/zinc/59/22/15/552592215.db2.gz GXKORUXCMPSDOY-UHFFFAOYSA-O -1 0 558.617 5.055 50 10 KKCARM COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000006925000 552980082 /nfs/dbraw/zinc/98/00/82/552980082.db2.gz HWSFNMLIXJHTLK-NFBKMPQASA-N -1 0 520.210 6.712 50 10 KKCARM CCOc1ccccc1C(=O)NN1C(=O)c2cc(I)ccc2N[C@@H]1c1cc(Br)cc(Br)c1[O-] ZINC000008432042 553024896 /nfs/dbraw/zinc/02/48/96/553024896.db2.gz ATLRPJDZUNJZHI-NRFANRHFSA-N -1 0 687.126 5.832 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000008432768 553027114 /nfs/dbraw/zinc/02/71/14/553027114.db2.gz WTMZYVCAQXLSMD-MUXKCCDJSA-N -1 0 641.562 7.171 50 10 KKCARM Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(F)(F)F)c4)o3)C(=O)[N-]C2=S)cc1C ZINC000008444817 553052075 /nfs/dbraw/zinc/05/20/75/553052075.db2.gz CMXVSRJAZAITKK-BOPFTXTBSA-N -1 0 504.917 6.067 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000008451466 553061092 /nfs/dbraw/zinc/06/10/92/553061092.db2.gz BXKCGKNLGVHRBP-PCLIKHOPSA-N -1 0 615.180 6.771 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000008451422 553061104 /nfs/dbraw/zinc/06/11/04/553061104.db2.gz OTONYBXWKQVLLF-KOEQRZSOSA-N -1 0 615.180 6.771 50 10 KKCARM CCOC(=O)c1c(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])sc2c1CCCCCCCCCCC2 ZINC000008455483 553072560 /nfs/dbraw/zinc/07/25/60/553072560.db2.gz CTANUYONGFORHF-VXKWHMMOSA-N -1 0 503.705 6.920 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 ZINC000008712157 553126174 /nfs/dbraw/zinc/12/61/74/553126174.db2.gz LDQKZVSTPQABGX-GIJQJNRQSA-N -1 0 503.288 5.517 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000008739555 553131378 /nfs/dbraw/zinc/13/13/78/553131378.db2.gz ZJQVCYODMVMGSP-XNTDXEJSSA-N -1 0 506.139 5.887 50 10 KKCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCCOc4ccc(C5CCCCC5)cc4)cc3)C2=O)c1 ZINC000008860841 553170235 /nfs/dbraw/zinc/17/02/35/553170235.db2.gz HEVNEZXSESUCEP-ANYBSYGZSA-N -1 0 524.617 6.167 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1ccc(C)cc1 ZINC000008984176 553196206 /nfs/dbraw/zinc/19/62/06/553196206.db2.gz LAIJTZOZCUFNSL-XQNSMLJCSA-N -1 0 506.986 5.356 50 10 KKCARM C[C@@H](COc1ccccc1)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000008984807 553196453 /nfs/dbraw/zinc/19/64/53/553196453.db2.gz YKWOBAAPHJCCEQ-KWXFCVSUSA-N -1 0 513.981 5.881 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1Cl ZINC000009076539 553207943 /nfs/dbraw/zinc/20/79/43/553207943.db2.gz HGDBICGMDPXLAS-UUYOSTAYSA-N -1 0 504.373 5.971 50 10 KKCARM CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4Cl)c4ccccc34)C2=O)cc1 ZINC000009076352 553207967 /nfs/dbraw/zinc/20/79/67/553207967.db2.gz CHCBKVKAMQAIBB-LIAPLOTISA-N -1 0 512.009 6.523 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4cccc(C)c4)c4ccccc34)C2=O)cc1 ZINC000009076578 553207971 /nfs/dbraw/zinc/20/79/71/553207971.db2.gz ADAQNWAIOMBGAM-DIBXZPPDSA-N -1 0 507.590 5.648 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCCOc1ccc(Cl)cc1 ZINC000009169400 553215941 /nfs/dbraw/zinc/21/59/41/553215941.db2.gz DIXXQXURYHRFFL-KGENOOAVSA-N -1 0 510.930 5.292 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000009296620 553236020 /nfs/dbraw/zinc/23/60/20/553236020.db2.gz CYLVCCYWDYTJRH-RGVLZGJSSA-N -1 0 511.361 5.556 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12 ZINC000009309381 553238309 /nfs/dbraw/zinc/23/83/09/553238309.db2.gz BWMFAHNYGOOFML-HYARGMPZSA-N -1 0 516.420 5.695 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccccc4C)c4ccccc34)C2=O)cc1 ZINC000009428560 553260531 /nfs/dbraw/zinc/26/05/31/553260531.db2.gz OJVDBEHXVQMDLC-XHPQRKPJSA-N -1 0 507.590 5.648 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1Cl ZINC000009434710 553263970 /nfs/dbraw/zinc/26/39/70/553263970.db2.gz RBKPECPAEYNOOZ-MOSHPQCFSA-N -1 0 511.361 5.638 50 10 KKCARM CCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)c1 ZINC000009456404 553266556 /nfs/dbraw/zinc/26/65/56/553266556.db2.gz SRLDHIDIEVNPJK-JWGURIENSA-N -1 0 507.637 5.394 50 10 KKCARM COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c1 ZINC000009460738 553266950 /nfs/dbraw/zinc/26/69/50/553266950.db2.gz OVPPZKJZGVTFNQ-JWGURIENSA-N -1 0 507.637 5.394 50 10 KKCARM O=C1[N-]C(=S)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000009466070 553269567 /nfs/dbraw/zinc/26/95/67/553269567.db2.gz SUSFWEQZQALULC-HZHRSRAPSA-N -1 0 521.564 5.490 50 10 KKCARM CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccc(C)cc4)c4ccccc34)C2=O)cc1 ZINC000009477389 553272473 /nfs/dbraw/zinc/27/24/73/553272473.db2.gz SKDVKKJURSALRA-DCLYXHRQSA-N -1 0 521.617 6.209 50 10 KKCARM CCOC(=O)[C@H]1CCCN(c2cc(Nc3ccc(C(=O)[O-])cc3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009780560 553307604 /nfs/dbraw/zinc/30/76/04/553307604.db2.gz FIKXVSNSWXUAOG-KRWDZBQOSA-N -1 0 511.534 5.261 50 10 KKCARM CN(C)c1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccccc2C(=O)[O-])[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000012560313 553394315 /nfs/dbraw/zinc/39/43/15/553394315.db2.gz DMCYFBIKHAAKSS-XHUKUQTCSA-N -1 0 522.649 5.954 50 10 KKCARM CCCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)c1 ZINC000013514303 553468313 /nfs/dbraw/zinc/46/83/13/553468313.db2.gz KDDWRURTTQLXNE-QJOMJCCJSA-N -1 0 521.664 5.784 50 10 KKCARM COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=Cc1c(C)[n-]n(-c2cccc(Cl)c2)c1=O ZINC000013575959 553475119 /nfs/dbraw/zinc/47/51/19/553475119.db2.gz YQUQGMFCSGCCEF-PXLXIMEGSA-N -1 0 511.003 5.176 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000013939933 553495967 /nfs/dbraw/zinc/49/59/67/553495967.db2.gz YBTJZDBMBXLVHI-BWAHOGKJSA-N -1 0 528.605 5.425 50 10 KKCARM Cc1ccc(-n2cccc2C=C2C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1 ZINC000014011025 553499272 /nfs/dbraw/zinc/49/92/72/553499272.db2.gz RICRNPYAPVFBTH-LQKURTRISA-N -1 0 505.618 6.124 50 10 KKCARM COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2cccc(Cl)c2)c1=O ZINC000017752432 553599546 /nfs/dbraw/zinc/59/95/46/553599546.db2.gz CJNFQOYUGCECFM-RCCKNPSSSA-N -1 0 511.003 5.176 50 10 KKCARM CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4cc(C)cc(C)c4)C3=O)c2C)cc1 ZINC000020169032 553601709 /nfs/dbraw/zinc/60/17/09/553601709.db2.gz WWJHOQRFSSOSBN-IWIPYMOSSA-N -1 0 501.608 5.559 50 10 KKCARM CCCOC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(CN4CCN(CC)CC4)c3oc2C(F)(F)F)cc1 ZINC000019367815 553614213 /nfs/dbraw/zinc/61/42/13/553614213.db2.gz IBCGKHDASABYJC-UHFFFAOYSA-N -1 0 534.531 5.014 50 10 KKCARM COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCCC2)cc(OC)c1OC ZINC000085876515 553688940 /nfs/dbraw/zinc/68/89/40/553688940.db2.gz UYSYSBVKTQXYRQ-UHFFFAOYSA-N -1 0 505.527 5.233 50 10 biogenic KKCARM CCCCCCc1cc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c(CN2C[C@H](C)O[C@@H](C)C2)c1[O-] ZINC000095663427 553706717 /nfs/dbraw/zinc/70/67/17/553706717.db2.gz HGQQZUZXPOBSOV-SFTDATJTSA-N -1 0 561.641 7.659 50 10 KKCARM COC(=O)C[C@H](c1ccc(OC(C)C)c(OC)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221550 553730676 /nfs/dbraw/zinc/73/06/76/553730676.db2.gz PJYSBULDKRGUNQ-GOSISDBHSA-N -1 0 520.534 5.068 50 10 biogenic KKCARM O=C1C[C@H](c2ccc(Cl)cc2Cl)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221527 553730715 /nfs/dbraw/zinc/73/07/15/553730715.db2.gz JYRXBRKGUJGYPK-GFCCVEGCSA-N -1 0 501.274 5.030 50 10 biogenic KKCARM COC(=O)C[C@@H](c1cccc(OC)c1OC(C)C)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222063 553730875 /nfs/dbraw/zinc/73/08/75/553730875.db2.gz APKTVAXJXJTEFF-SFHVURJKSA-N -1 0 520.534 5.068 50 10 biogenic KKCARM COc1ccc(N2CCN([C@@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3ccccc3Cl)CC2)cc1 ZINC000022851879 553760950 /nfs/dbraw/zinc/76/09/50/553760950.db2.gz XIYOKCCIOJXIGE-JOCHJYFZSA-N -1 0 522.030 5.330 50 10 KKCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)cc1Cl ZINC000097946513 553780066 /nfs/dbraw/zinc/78/00/66/553780066.db2.gz NGHDOQRHROUIBN-HFTWOUSFSA-N -1 0 626.244 8.388 50 10 KKCARM CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1 ZINC000097947229 553784739 /nfs/dbraw/zinc/78/47/39/553784739.db2.gz IFTKFWYWGCDKNQ-MOHJPFBDSA-N -1 0 551.759 6.888 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCCOc4ccc(C(C)(C)C)cc4)cc3)C2=O)cc1 ZINC000027527819 553830944 /nfs/dbraw/zinc/83/09/44/553830944.db2.gz FLDAXBMDEHPVSO-XHPQRKPJSA-N -1 0 514.578 5.957 50 10 KKCARM CC(C)(C)c1ccc(OCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)c3ccccc32)cc1 ZINC000097957811 553848412 /nfs/dbraw/zinc/84/84/12/553848412.db2.gz CUSWUXHCTQFHAH-ITYLOYPMSA-N -1 0 586.486 7.287 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000097957778 553848437 /nfs/dbraw/zinc/84/84/37/553848437.db2.gz YLZGPCKWADBNCW-BKUYFWCQSA-N -1 0 585.838 6.384 50 10 KKCARM Cc1cccc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2)c1 ZINC000097957837 553848865 /nfs/dbraw/zinc/84/88/65/553848865.db2.gz CQWQUALZVLCQNK-XQNSMLJCSA-N -1 0 521.367 5.722 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000097957973 553850131 /nfs/dbraw/zinc/85/01/31/553850131.db2.gz XBXIWBBENLZFGL-ULJHMMPZSA-N -1 0 593.474 6.720 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1c(C)cccc1C ZINC000097958461 553854779 /nfs/dbraw/zinc/85/47/79/553854779.db2.gz ALKRPEAUDIXKAT-HYARGMPZSA-N -1 0 613.892 7.083 50 10 KKCARM Cc1cc(C)cc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2)c1 ZINC000097958532 553855524 /nfs/dbraw/zinc/85/55/24/553855524.db2.gz KMURIXSWDVCIFT-LFVJCYFKSA-N -1 0 535.394 6.030 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000097958551 553855586 /nfs/dbraw/zinc/85/55/86/553855586.db2.gz INDKGTOPSHTLSY-ULJHMMPZSA-N -1 0 549.023 6.611 50 10 KKCARM CCCCCCOc1ccc(OCCOc2c(Cl)cc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)cc2OCC)cc1 ZINC000097958603 553856198 /nfs/dbraw/zinc/85/61/98/553856198.db2.gz DQIFOYDXTVETDS-NHFJDJAPSA-N -1 0 579.093 6.617 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCCOc1ccc(Cl)cc1 ZINC000097958835 553858005 /nfs/dbraw/zinc/85/80/05/553858005.db2.gz WGPZEGYKVQPMOO-KQWNVCNZSA-N -1 0 599.865 6.856 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000097958864 553858426 /nfs/dbraw/zinc/85/84/26/553858426.db2.gz VTTAPFYCQMGEMG-VXLYETTFSA-N -1 0 590.257 7.240 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1cc(C)cc(CC)c1 ZINC000097958916 553858773 /nfs/dbraw/zinc/85/87/73/553858773.db2.gz IYFSFYMTFQZKMH-UQQQWYQISA-N -1 0 549.023 6.574 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccc(C2CCCCC2)cc1 ZINC000097958972 553859360 /nfs/dbraw/zinc/85/93/60/553859360.db2.gz HPGWYDUJBRRTDY-ZXVVBBHZSA-N -1 0 561.078 6.706 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccccc1Cl ZINC000097959053 553860001 /nfs/dbraw/zinc/86/00/01/553860001.db2.gz ZZIZBUWEPGEKKX-QGOAFFKASA-N -1 0 543.801 5.030 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000097959058 553860334 /nfs/dbraw/zinc/86/03/34/553860334.db2.gz PCMQXAOCPSTUJW-VXLYETTFSA-N -1 0 623.230 6.692 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000097959076 553860338 /nfs/dbraw/zinc/86/03/38/553860338.db2.gz NQFHUJFTEAHIFN-JAIQZWGSSA-N -1 0 555.812 6.505 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000097959092 553860730 /nfs/dbraw/zinc/86/07/30/553860730.db2.gz PYYDDQVUXQBNKS-STZFKDTASA-N -1 0 551.393 5.731 50 10 KKCARM CC[C@H](C)c1ccc(OCCOc2c(Cl)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)cc2OC)cc1 ZINC000097959203 553861778 /nfs/dbraw/zinc/86/17/78/553861778.db2.gz ONGYOYZOJAAHKX-HBAFHOPNSA-N -1 0 563.050 7.135 50 10 KKCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=Cc1ccc(OCc2ccc(Br)cc2)c(Br)c1 ZINC000097960524 553871956 /nfs/dbraw/zinc/87/19/56/553871956.db2.gz CMRNPUZUTHEKIY-UNOMPAQXSA-N -1 0 556.210 6.297 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000097960550 553872199 /nfs/dbraw/zinc/87/21/99/553872199.db2.gz MAHGSEWARQDUCM-FDVSRXAVSA-N -1 0 598.725 5.716 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1ccccc1 ZINC000097960568 553872681 /nfs/dbraw/zinc/87/26/81/553872681.db2.gz JURKSPWRDTZDSJ-ODLFYWEKSA-N -1 0 588.785 6.039 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)cc(I)c1O ZINC000097960828 553873638 /nfs/dbraw/zinc/87/36/38/553873638.db2.gz CZDDGXYNHMPKCP-KPKJPENVSA-N -1 0 542.782 5.029 50 10 KKCARM CCOc1c(I)cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000097960805 553873696 /nfs/dbraw/zinc/87/36/96/553873696.db2.gz QQFDZFACITWCRT-RIYZIHGNSA-N -1 0 542.782 5.024 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(C)n1N(Cc1ccc(Br)cc1)C(=O)c1ccccc1 ZINC000097961104 553875382 /nfs/dbraw/zinc/87/53/82/553875382.db2.gz AIPFOXKTCCLCPB-VEILYXNESA-N -1 0 641.591 7.134 50 10 KKCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000097966446 553908990 /nfs/dbraw/zinc/90/89/90/553908990.db2.gz FIEAWWWQOAXIIU-QRVIBDJDSA-N -1 0 553.493 5.758 50 10 KKCARM Cc1ccc(C(C)C)c(OCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)c1 ZINC000097967165 553914307 /nfs/dbraw/zinc/91/43/07/553914307.db2.gz MRRBBWMZIDXWAT-ONUIUJJFSA-N -1 0 542.035 7.312 50 10 KKCARM CC[C@H](C)c1ccccc1OCCCn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000097967163 553914519 /nfs/dbraw/zinc/91/45/19/553914519.db2.gz SUNYBMOTUQNYSM-GGMSWHNTSA-N -1 0 539.607 6.634 50 10 KKCARM Cc1ccc(C(C)C)c(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000097967167 553914764 /nfs/dbraw/zinc/91/47/64/553914764.db2.gz KOCCIHDEQZQAFD-IMRQLAEWSA-N -1 0 539.607 6.552 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=Cc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000097968037 553926625 /nfs/dbraw/zinc/92/66/25/553926625.db2.gz QIPZWEIHGHRGSG-XQNSMLJCSA-N -1 0 563.395 5.115 50 10 KKCARM O=C(Nc1ccc(C(=O)c2ccc(Cl)cc2)c(Cl)c1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000033353747 553926801 /nfs/dbraw/zinc/92/68/01/553926801.db2.gz FOYJNJWQRAITRE-UHFFFAOYSA-N -1 0 617.923 6.936 50 10 KKCARM Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(Br)cc3)C2=O)ccc1Br ZINC000097968483 553932912 /nfs/dbraw/zinc/93/29/12/553932912.db2.gz GZNFKPSHOMQRFN-PDGQHHTCSA-N -1 0 529.188 5.817 50 10 KKCARM Cc1ccc(OCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)c3ccccc32)cc1 ZINC000097970974 553959974 /nfs/dbraw/zinc/95/99/74/553959974.db2.gz CIUZPMOJVQXBJM-JLPGSUDCSA-N -1 0 544.405 5.662 50 10 KKCARM CC(C)c1ccc(COc2ccccc2[C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000097972040 553965419 /nfs/dbraw/zinc/96/54/19/553965419.db2.gz IOTXKPBEVUCBFN-HSZRJFAPSA-N -1 0 564.590 6.720 50 10 biogenic KKCARM COc1ccc(CCOc2c(OC)cccc2[C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000097972090 553966069 /nfs/dbraw/zinc/96/60/69/553966069.db2.gz VRLHVIVWHPGRFY-QFIPXVFZSA-N -1 0 596.588 5.657 50 10 biogenic KKCARM O=C([O-])c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4cc(Cl)ccc4Cl)cc3[C@H]3C=CC[C@@H]32)cc1 ZINC000035403565 554048600 /nfs/dbraw/zinc/04/86/00/554048600.db2.gz FPQCCFCUNVFXNC-JXQFQVJHSA-N -1 0 515.418 6.319 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000098086609 554176594 /nfs/dbraw/zinc/17/65/94/554176594.db2.gz UFAIGLGRVAQRIS-FYJGNVAPSA-N -1 0 510.421 6.365 50 10 KKCARM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3ccc(C)cc3)N=C2C)ccc1Cl ZINC000100041020 554192172 /nfs/dbraw/zinc/19/21/72/554192172.db2.gz HEUUMPOEQBYKBJ-XPKSCPAASA-N -1 0 539.039 6.394 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000100072364 554202229 /nfs/dbraw/zinc/20/22/29/554202229.db2.gz IXMSZXRRGFEZEO-OQLLNIDSSA-N -1 0 539.271 6.539 50 10 KKCARM CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C/c1cc(Br)cc(Br)c1OC(C)C ZINC000100087723 554209483 /nfs/dbraw/zinc/20/94/83/554209483.db2.gz XEOJIKCXWHQNGU-RQZCQDPDSA-N -1 0 522.193 5.503 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCSc1cccc2ccccc21 ZINC000100098957 554219493 /nfs/dbraw/zinc/21/94/93/554219493.db2.gz XQNQNDBIZXFJNE-XHPQRKPJSA-N -1 0 552.652 6.384 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000100115327 554223205 /nfs/dbraw/zinc/22/32/05/554223205.db2.gz BXKCGKNLGVHRBP-XYGWBWBKSA-N -1 0 615.180 6.771 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)C2=O)cc1 ZINC000100137035 554226923 /nfs/dbraw/zinc/22/69/23/554226923.db2.gz XRQAIQIJQHYQOR-BRPDVVIDSA-N -1 0 568.589 6.694 50 10 KKCARM CC[C@H](C)c1ccc(OCCOc2c(Br)cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)cc2OC)cc1 ZINC000100156537 554233185 /nfs/dbraw/zinc/23/31/85/554233185.db2.gz NQDLJLZMYTYHGX-LIAPLOTISA-N -1 0 623.500 6.104 50 10 KKCARM CC1=NN(c2cc(Cl)ccc2Cl)C(=O)/C1=C\c1ccc(-c2ccc(Br)cc2C(=O)[O-])o1 ZINC000100165614 554236558 /nfs/dbraw/zinc/23/65/58/554236558.db2.gz VDKNMQVRYJBBPJ-YBEGLDIGSA-N -1 0 520.166 6.520 50 10 KKCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)C2=O)c1 ZINC000100192526 554245183 /nfs/dbraw/zinc/24/51/83/554245183.db2.gz NXRMEDYZEZDQSH-COEJQBHMSA-N -1 0 582.616 7.003 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1 ZINC000100206630 554248087 /nfs/dbraw/zinc/24/80/87/554248087.db2.gz GGVVUPJOENQZAE-AUWJEWJLSA-N -1 0 600.720 7.033 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCCOc1ccc([C@H](C)CC)cc1 ZINC000100229210 554254587 /nfs/dbraw/zinc/25/45/87/554254587.db2.gz YBLBTYUVTIAXBY-OSWZSTQVSA-N -1 0 558.631 5.732 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000100229146 554254673 /nfs/dbraw/zinc/25/46/73/554254673.db2.gz IUDQVVBGSOWTMF-XHPQRKPJSA-N -1 0 542.632 5.815 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccccc1OC ZINC000100230114 554255833 /nfs/dbraw/zinc/25/58/33/554255833.db2.gz CRYBADAWHGYYRA-QNGOZBTKSA-N -1 0 595.446 5.289 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc(Br)c1OCCOc1ccccc1C ZINC000100230318 554256103 /nfs/dbraw/zinc/25/61/03/554256103.db2.gz OEMKCTLTUIQMCS-JCMHNJIXSA-N -1 0 595.446 5.289 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCCOc1ccc([C@H](C)CC)cc1 ZINC000100230188 554256246 /nfs/dbraw/zinc/25/62/46/554256246.db2.gz ITYUPXUEJRXEBE-XOASYVKCSA-N -1 0 621.528 6.794 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000100230410 554256250 /nfs/dbraw/zinc/25/62/50/554256250.db2.gz BTALHQVXAJSDKD-JAIQZWGSSA-N -1 0 616.331 6.021 50 10 KKCARM CCOc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)c(Br)c(Br)c1OCc1ccccc1 ZINC000100230613 554256364 /nfs/dbraw/zinc/25/63/64/554256364.db2.gz HSNOIUMXNJVEMX-FYJGNVAPSA-N -1 0 614.290 6.694 50 10 KKCARM CN1C(=O)/C(=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)c2cc(Br)ccc21 ZINC000100259820 554264991 /nfs/dbraw/zinc/26/49/91/554264991.db2.gz ZUXYUUCZLKXUSG-VXPUYCOJSA-N -1 0 539.517 5.592 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000100313080 554301855 /nfs/dbraw/zinc/30/18/55/554301855.db2.gz LVDXAIACBKRWAB-NDENLUEZSA-N -1 0 541.398 5.007 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(I)cc1 ZINC000053225869 554330041 /nfs/dbraw/zinc/33/00/41/554330041.db2.gz BBGPCBRYOLWPDV-BKUYFWCQSA-N -1 0 525.346 5.514 50 10 KKCARM COC(=O)c1ccc([C@H]2N=C(c3ccc(OC)cc3)C[C@@H](c3cc(Br)cc(Br)c3[O-])N2)cc1 ZINC000053364130 554346643 /nfs/dbraw/zinc/34/66/43/554346643.db2.gz IDMLNEFDSBHAFS-UPVQGACJSA-N -1 0 574.269 5.935 50 10 KKCARM Cc1cc(C)c(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)cc1C ZINC000100821951 554481267 /nfs/dbraw/zinc/48/12/67/554481267.db2.gz YMSBSKQQGHVULD-JOCHJYFZSA-N -1 0 537.556 5.438 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S ZINC000100837896 554484652 /nfs/dbraw/zinc/48/46/52/554484652.db2.gz KAWMIWRENQBHSL-OYKKKHCWSA-N -1 0 562.072 6.058 50 10 KKCARM O=C([O-])CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S ZINC000100838529 554486154 /nfs/dbraw/zinc/48/61/54/554486154.db2.gz NDTXIGNWCBMONH-USHMODERSA-N -1 0 618.180 7.618 50 10 KKCARM O=C([O-])CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC1=S ZINC000100840509 554489232 /nfs/dbraw/zinc/48/92/32/554489232.db2.gz QLORNXJPBRBQDF-ONUIUJJFSA-N -1 0 573.671 6.323 50 10 KKCARM COc1cc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000100856621 554493643 /nfs/dbraw/zinc/49/36/43/554493643.db2.gz HMPUVVRMANGWEC-XUKJQLKWSA-N -1 0 526.035 5.955 50 10 KKCARM O=C(Nc1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000100981728 554547671 /nfs/dbraw/zinc/54/76/71/554547671.db2.gz HOHFRKVAYDBTKO-UHFFFAOYSA-N -1 0 534.952 5.308 50 10 KKCARM CC(C)CNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCCCCCCCCC(=O)[O-])C1=O ZINC000100999450 554552103 /nfs/dbraw/zinc/55/21/03/554552103.db2.gz DTIDEHDFOYVWJI-FXBPSFAMSA-N -1 0 544.743 5.559 50 10 KKCARM CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1Cl ZINC000101030474 554564853 /nfs/dbraw/zinc/56/48/53/554564853.db2.gz BNSRTMZAFZFLDU-BKUYFWCQSA-N -1 0 528.055 5.657 50 10 KKCARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1c(Br)cc(Br)cc1Br ZINC000101055468 554569227 /nfs/dbraw/zinc/56/92/27/554569227.db2.gz OVXNQFZPAYZSHP-YYZBOFOMSA-N -1 0 515.003 5.849 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCCOc1ccc(Cl)cc1 ZINC000101396570 554758103 /nfs/dbraw/zinc/75/81/03/554758103.db2.gz XXFYDSCLFGOEFZ-STZFKDTASA-N -1 0 557.828 5.420 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000101738411 554833963 /nfs/dbraw/zinc/83/39/63/554833963.db2.gz FZEOQGMHLAZRRK-PDGQHHTCSA-N -1 0 520.330 5.090 50 10 KKCARM CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Br)c2[O-])N3)C1 ZINC000102087552 554876763 /nfs/dbraw/zinc/87/67/63/554876763.db2.gz UHDKTRRTXGCXTQ-MGNBDDOMSA-N -1 0 528.310 6.949 50 10 KKCARM CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Br)c2[O-])N3)C1 ZINC000102087566 554876768 /nfs/dbraw/zinc/87/67/68/554876768.db2.gz UHDKTRRTXGCXTQ-XTZNXHDOSA-N -1 0 528.310 6.949 50 10 KKCARM CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c([O-])c(Br)c2O)N3)C1 ZINC000102088504 554876988 /nfs/dbraw/zinc/87/69/88/554876988.db2.gz KSGJPHCSDGFVTG-YYSFKGJASA-N -1 0 544.309 6.654 50 10 KKCARM C[C@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)s1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000102975432 555185727 /nfs/dbraw/zinc/18/57/27/555185727.db2.gz RQCLSTYQLGVMIE-HNNXBMFYSA-N -1 0 595.054 5.162 50 10 KKCARM [O-]c1c(Cl)cc(Cl)cc1[C@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000104169264 571375906 /nfs/dbraw/zinc/37/59/06/571375906.db2.gz NICQFJFTWROAPK-ZEQKJWHPSA-N -1 0 530.238 8.401 50 10 KKCARM COC(=O)C[C@@H](c1cc2ccccc2n(CC(C)C)c1=O)c1c([O-])c(O)c(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000108447456 571423773 /nfs/dbraw/zinc/42/37/73/571423773.db2.gz FFSANPLSDXKSJI-FQEVSTJZSA-N -1 0 555.583 5.243 50 10 biogenic KKCARM O=C1C[C@@H](c2ccccc2OCCc2ccccc2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108449076 571424497 /nfs/dbraw/zinc/42/44/97/571424497.db2.gz KIRMHYWZANMALI-FQEVSTJZSA-N -1 0 552.535 5.345 50 10 biogenic KKCARM CC(C)(C)c1cc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc(C(C)(C)C)c1O ZINC000108450535 571425365 /nfs/dbraw/zinc/42/53/65/571425365.db2.gz SLUFWZNJHDLUDB-MRXNPFEDSA-N -1 0 560.599 6.024 50 10 biogenic KKCARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCCc1ccc2c(c1)CCO2 ZINC000108451300 571425626 /nfs/dbraw/zinc/42/56/26/571425626.db2.gz XLRHKPTXMXNAGC-NRFANRHFSA-N -1 0 624.598 5.288 50 10 biogenic KKCARM Cc1[n-]n(-c2cccc3ccccc32)c(=O)c1C=C1C(=O)N(c2ccc(I)cc2)N=C1C ZINC000109684806 571429835 /nfs/dbraw/zinc/42/98/35/571429835.db2.gz OUOCNGXEDNYHTL-KGENOOAVSA-N -1 0 534.357 5.450 50 10 KKCARM Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(-c3nc4ccccc4s3)c2)cc1 ZINC000138165157 571451097 /nfs/dbraw/zinc/45/10/97/571451097.db2.gz XDGPGMOBYOJCHJ-UHFFFAOYSA-N -1 0 549.699 6.182 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000150343952 571459204 /nfs/dbraw/zinc/45/92/04/571459204.db2.gz XWXGNIOSLRIAQC-UQQQWYQISA-N -1 0 659.631 6.881 50 10 KKCARM CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(OC)cc3)c2)c(C(C)(C)CC)c1 ZINC000150345574 571459913 /nfs/dbraw/zinc/45/99/13/571459913.db2.gz GKFRFXGNFWGAEB-HXCDDTQOSA-N -1 0 806.191 10.291 50 10 KKCARM Cc1ccc(N2C(=O)/C(=C\c3cc(-c4ccccc4)n(-c4ccc(Br)cc4)c3-c3ccccc3)C(=O)[N-]C2=S)cc1C ZINC000150360044 571463712 /nfs/dbraw/zinc/46/37/12/571463712.db2.gz TXNVCDCWNZCCCX-COEJQBHMSA-N -1 0 632.583 8.022 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000150367093 571464963 /nfs/dbraw/zinc/46/49/63/571464963.db2.gz MQSXPJKIWXQOAQ-TURZUDJPSA-N -1 0 638.974 8.059 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S ZINC000150399596 571477688 /nfs/dbraw/zinc/47/76/88/571477688.db2.gz QJAVGAMTWXDOBO-GIBOGKFOSA-N -1 0 688.315 9.568 50 10 KKCARM CCOC(=O)c1ccc(NC(=O)COc2c(I)cc(/C=C3/C(=O)N(c4cccc(C(=O)[O-])c4)N=C3C)cc2OCC)cc1 ZINC000150413775 571484977 /nfs/dbraw/zinc/48/49/77/571484977.db2.gz FJBWBJKFYGVQPR-ZMOGYAJESA-N -1 0 697.482 5.388 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(I)c1OCC(=O)Nc1ccccc1 ZINC000150496597 571518126 /nfs/dbraw/zinc/51/81/26/571518126.db2.gz YJHTXZGSVQVMFH-FDVSRXAVSA-N -1 0 745.614 6.842 50 10 KKCARM Cc1cc(C=c2sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000252668869 572274189 /nfs/dbraw/zinc/27/41/89/572274189.db2.gz FVECHVOSYPIOPB-WJOKGBTCSA-N -1 0 575.665 5.564 50 10 KKCARM O=C1C(=NNc2c(O)c3ccc(Nc4ccccc4)cc3cc2S(=O)(=O)[O-])C=C(Cl)C=C1[N+](=O)[O-] ZINC000257347291 572320772 /nfs/dbraw/zinc/32/07/72/572320772.db2.gz CNBWKGYULVCNBV-UHFFFAOYSA-N -1 0 514.903 6.218 50 10 KKCARM O=C1C(=NNc2c(O)ccc3ccccc32)C=C(S(=O)(=O)[O-])CC1=NNc1c(O)ccc2ccccc21 ZINC000257347529 572320987 /nfs/dbraw/zinc/32/09/87/572320987.db2.gz KKEBIVWATSSYDF-OAQYLSRUSA-N -1 0 516.535 6.585 50 10 KKCARM O=C1c2cccc(N3CCN(Cc4cc(Cl)ccc4O)CC3)c2C(=O)N1Cc1nc(-c2ccccc2)cs1 ZINC000012042017 1071236221 /nfs/dbraw/zinc/23/62/21/1071236221.db2.gz JEARDWJXAMLZJK-UHFFFAOYSA-N -1 0 545.064 5.288 50 10 KKCARM COC(=O)Cc1c(-c2ccc(OC)c(OC)c2)oc2c1c1oc(-c3ccccc3)cc(=O)c1c([O-])c2O ZINC000604404924 1071271285 /nfs/dbraw/zinc/27/12/85/1071271285.db2.gz MAJSXAYRVKKFJI-UHFFFAOYSA-N -1 0 502.475 5.017 50 10 KKCARM O=C1C[C@H](c2ccc(OCCc3ccc4c(c3)CCO4)cc2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000217786803 1071292724 /nfs/dbraw/zinc/29/27/24/1071292724.db2.gz LBMMFSKGSSXHGA-JOCHJYFZSA-N -1 0 594.572 5.280 50 10 biogenic KKCARM CC(=O)Oc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4ccc(Br)cc4)C3=O)c2C)cc1 ZINC000000843383 551547774 /nfs/dbraw/zinc/54/77/74/551547774.db2.gz MGMMNNNMKCFBIH-LPYMAVHISA-N -1 0 538.423 5.454 50 10 KKCARM CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4cccc(Br)c4)C3=O)c2C)c1 ZINC000000977425 551591333 /nfs/dbraw/zinc/59/13/33/551591333.db2.gz DGEQXIXEBGUHBB-LPYMAVHISA-N -1 0 536.382 5.540 50 10 KKCARM O=C([O-])CCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2Cl)SC1=S ZINC000001783339 551698718 /nfs/dbraw/zinc/69/87/18/551698718.db2.gz XQYAZIGKIKCCQX-LICLKQGHSA-N -1 0 512.834 5.357 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000002185086 551786089 /nfs/dbraw/zinc/78/60/89/551786089.db2.gz KHOKGJRTPOZMMD-UDWIEESQSA-N -1 0 585.907 6.220 50 10 KKCARM O=C([O-])CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S ZINC000002367985 552104631 /nfs/dbraw/zinc/10/46/31/552104631.db2.gz XIVSWKDHUADJLS-QNGOZBTKSA-N -1 0 512.056 6.039 50 10 KKCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)CCN4Cc3ccccc3Cl)C2=O)cc1 ZINC000002383596 552107781 /nfs/dbraw/zinc/10/77/81/552107781.db2.gz KQQFOYDOARKIDI-XQNSMLJCSA-N -1 0 501.970 5.172 50 10 KKCARM CC[C@H](C)c1ccccc1OCCCn1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000002594560 552134020 /nfs/dbraw/zinc/13/40/20/552134020.db2.gz XNTSPDSEYLAPTF-HUBZVCNYSA-N -1 0 525.605 6.719 50 10 KKCARM O=C(COC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O)N1c2ccccc2Sc2ccccc21 ZINC000003244984 552320190 /nfs/dbraw/zinc/32/01/90/552320190.db2.gz WAGVWIMVICBQOC-UHFFFAOYSA-N -1 0 538.628 5.241 50 10 KKCARM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000003325766 552357063 /nfs/dbraw/zinc/35/70/63/552357063.db2.gz FOBAHPKXDNBHKQ-UHFFFAOYSA-N -1 0 561.479 5.603 50 10 KKCARM O=C([O-])c1ccc(Nc2cc(N3CCN(c4ccccc4F)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003742038 552413537 /nfs/dbraw/zinc/41/35/37/552413537.db2.gz AZWWTDMCQQINIW-UHFFFAOYSA-N -1 0 534.547 5.947 50 10 KKCARM O=C([O-])c1cccc(Nc2cc(N3CCN(c4ccccc4F)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000003742037 552413564 /nfs/dbraw/zinc/41/35/64/552413564.db2.gz NKYOBPSKBNMQJX-UHFFFAOYSA-N -1 0 534.547 5.947 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C\c2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)SC1=S ZINC000004180192 552446613 /nfs/dbraw/zinc/44/66/13/552446613.db2.gz PXJSDGKYVGIXED-LHHJGKSTSA-N -1 0 642.225 6.217 50 10 KKCARM CCC(=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccc(C)cc2N1CCCS(=O)(=O)[O-] ZINC000004551957 552465874 /nfs/dbraw/zinc/46/58/74/552465874.db2.gz XGADRHYGJJYSPG-UHFFFAOYSA-O -1 0 681.925 6.523 50 10 KKCARM O=S(=O)([O-])c1ccc(Nc2cc3c(nc4ccccc4[n+]3-c3ccccc3)c3ccc(S(=O)(=O)[O-])cc23)cc1 ZINC000004806184 552487568 /nfs/dbraw/zinc/48/75/68/552487568.db2.gz IBIWIZFYQXMEJP-UHFFFAOYSA-O -1 0 558.617 5.055 50 10 in-vitro KKCARM Cc1cc(C)c(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)c(C)c1 ZINC000006088819 552530670 /nfs/dbraw/zinc/53/06/70/552530670.db2.gz LATCUVNGESRTJD-NRFANRHFSA-N -1 0 537.556 5.438 50 10 KKCARM Cc1ccc(C)c(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)c1 ZINC000006269485 552575809 /nfs/dbraw/zinc/57/58/09/552575809.db2.gz OGKCHCMZLPBWIP-OAQYLSRUSA-N -1 0 523.529 5.130 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000006474205 552592433 /nfs/dbraw/zinc/59/24/33/552592433.db2.gz MLWMTRKVPGADCV-TURZUDJPSA-N -1 0 605.075 7.204 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)c(Br)cc1OCc1ccccc1 ZINC000006600322 552602499 /nfs/dbraw/zinc/60/24/99/552602499.db2.gz PRLKLKSSMRVYJQ-HZHRSRAPSA-N -1 0 577.475 6.391 50 10 KKCARM CCOC(=O)c1ccc(-c2ccc(/C=C3/C=C(c4ccccc4)N(c4ccc(C(=O)[O-])cc4)C3=O)o2)cc1 ZINC000008425377 553015164 /nfs/dbraw/zinc/01/51/64/553015164.db2.gz OQCPJLSSYDYAPS-MOHJPFBDSA-N -1 0 505.526 6.293 50 10 KKCARM COc1cc(/C=C/c2nc3c(c(-c4ccc(F)cc4)c2C(=O)[O-])C(=O)c2ccccc2-3)cc(OC)c1OC ZINC000008430940 553022203 /nfs/dbraw/zinc/02/22/03/553022203.db2.gz ZYFYRMVSWVWRFX-MDWZMJQESA-N -1 0 511.505 5.994 50 10 KKCARM COc1cccc(N2C(=O)c3cc(I)ccc3N[C@@H]2c2cc(Br)cc(Br)c2[O-])c1 ZINC000008432140 553025136 /nfs/dbraw/zinc/02/51/36/553025136.db2.gz PYPPZVAVXWEELW-FQEVSTJZSA-N -1 0 630.074 6.302 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000008432771 553027149 /nfs/dbraw/zinc/02/71/49/553027149.db2.gz SAUVIWMOKJHWOD-MWLSYYOVSA-N -1 0 605.691 5.847 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000008436990 553031133 /nfs/dbraw/zinc/03/11/33/553031133.db2.gz SQWJWPRKTHZYHU-MFKUBSTISA-N -1 0 622.703 5.990 50 10 KKCARM CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(Br)cc4)C3=O)c2-c2ccccc2)cc1 ZINC000008451295 553060529 /nfs/dbraw/zinc/06/05/29/553060529.db2.gz OXAHTJDRXGEGIB-OFWBYEQRSA-N -1 0 676.592 7.582 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1ccc(Cl)cc1 ZINC000008453148 553065712 /nfs/dbraw/zinc/06/57/12/553065712.db2.gz GQYGLEFYNHEVGA-KGENOOAVSA-N -1 0 513.377 5.311 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccc(Cl)c(C)c1 ZINC000008495300 553077063 /nfs/dbraw/zinc/07/70/63/553077063.db2.gz XOWUEBSVXRGUSF-DEDYPNTBSA-N -1 0 513.377 5.230 50 10 KKCARM Cc1ccc(N2C(=O)/C(=C\c3cc(-c4ccccc4)n(-c4ccc(Br)cc4)c3-c3ccccc3)C(=O)[N-]C2=S)cc1 ZINC000008695549 553121938 /nfs/dbraw/zinc/12/19/38/553121938.db2.gz UXFNPHWWIIKRHY-BRPDVVIDSA-N -1 0 618.556 7.714 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 ZINC000008712146 553126197 /nfs/dbraw/zinc/12/61/97/553126197.db2.gz UDBACNLPZCPDDF-RQZCQDPDSA-N -1 0 519.743 6.031 50 10 KKCARM Cc1ccc(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1C ZINC000008739638 553131544 /nfs/dbraw/zinc/13/15/44/553131544.db2.gz XSXDRVKFKQPLSY-YZSQISJMSA-N -1 0 511.553 6.373 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccccc4OC)c4ccccc34)C2=O)cc1 ZINC000008744499 553134220 /nfs/dbraw/zinc/13/42/20/553134220.db2.gz AGEHLDGKQGGRHS-NCELDCMTSA-N -1 0 523.589 6.188 50 10 KKCARM Cc1ccc2nc(-c3ccc(N=Cc4c(=O)n(-c5nc6ccccc6s5)[n-]c4C(F)(F)F)cc3)sc2c1 ZINC000008751330 553135406 /nfs/dbraw/zinc/13/54/06/553135406.db2.gz LYSRBKHBXIYZEU-GHRIWEEISA-N -1 0 535.576 7.142 50 10 KKCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCC(=O)[O-])C3=O)c(N3CCC(Cc4ccccc4)CC3)nc12 ZINC000008872584 553173516 /nfs/dbraw/zinc/17/35/16/553173516.db2.gz UYPLAKCQSSGNEV-QQTULTPQSA-N -1 0 590.771 5.308 50 10 KKCARM Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)cc1C ZINC000008984466 553196285 /nfs/dbraw/zinc/19/62/85/553196285.db2.gz PJOQDSWSSITRAU-SRZZPIQSSA-N -1 0 510.955 5.590 50 10 KKCARM CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)[N-]C(=O)N(C)C3=O)c2-c2ccccc2)cc1 ZINC000009015844 553200587 /nfs/dbraw/zinc/20/05/87/553200587.db2.gz YRPAHHYUNNNCNV-XIEYBQDHSA-N -1 0 519.557 5.920 50 10 KKCARM CCc1ccc(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000009076077 553207649 /nfs/dbraw/zinc/20/76/49/553207649.db2.gz YSKVUGHCDPGPEW-ITYLOYPMSA-N -1 0 511.553 5.478 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)C2=O)cc1 ZINC000009076103 553207666 /nfs/dbraw/zinc/20/76/66/553207666.db2.gz OOZVXKGCHCHNKT-QRVIBDJDSA-N -1 0 518.400 6.225 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccc(C)c(C)c4)c4ccccc34)C2=O)cc1 ZINC000009076044 553207710 /nfs/dbraw/zinc/20/77/10/553207710.db2.gz UWFYMJYOPUNQNG-USHMODERSA-N -1 0 521.617 5.956 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4F)c4ccccc34)C2=O)cc1Cl ZINC000009076603 553207963 /nfs/dbraw/zinc/20/79/63/553207963.db2.gz PDMWAKFWSNANGL-NDENLUEZSA-N -1 0 503.917 5.157 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(OCCCOc2ccc(Cl)cc2)cc1 ZINC000009137148 553213679 /nfs/dbraw/zinc/21/36/79/553213679.db2.gz UZQQPVHYZJLHEW-KQWNVCNZSA-N -1 0 511.361 5.508 50 10 KKCARM CCCCc1ccc(N2C(=O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C(=O)[N-]C2=S)cc1 ZINC000009295820 553235683 /nfs/dbraw/zinc/23/56/83/553235683.db2.gz IZNJJHVNCHMXMM-ZHZULCJRSA-N -1 0 509.971 5.682 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(F)cc4)c(Br)c3)C2=O)cc1 ZINC000009310944 553239254 /nfs/dbraw/zinc/23/92/54/553239254.db2.gz UAQQKRHAENRESQ-UDWIEESQSA-N -1 0 509.331 5.142 50 10 KKCARM CCCCc1ccc(N2C(=O)/C(=C\c3cn(Cc4cccc(C)c4)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000009311133 553239280 /nfs/dbraw/zinc/23/92/80/553239280.db2.gz BEUAGTGCMQRGHL-IMRQLAEWSA-N -1 0 507.659 6.172 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccc(C)c(C)c4)c4ccccc34)C2=O)cc1 ZINC000009425285 553259350 /nfs/dbraw/zinc/25/93/50/553259350.db2.gz RPNZJMSPOYNAFG-IMRQLAEWSA-N -1 0 507.590 5.566 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4cc(C)cc(C)c4)c4ccccc34)C2=O)cc1 ZINC000009477709 553272500 /nfs/dbraw/zinc/27/25/00/553272500.db2.gz RPBFDFREAJOPKK-IMRQLAEWSA-N -1 0 507.590 5.566 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 ZINC000009510887 553276236 /nfs/dbraw/zinc/27/62/36/553276236.db2.gz PIDZYLHZHCBNSN-HAHDFKILSA-N -1 0 506.986 5.275 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccccc1 ZINC000009659367 553293014 /nfs/dbraw/zinc/29/30/14/553293014.db2.gz FRWICELZYOLJOO-NDENLUEZSA-N -1 0 511.361 5.638 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000009659739 553293269 /nfs/dbraw/zinc/29/32/69/553293269.db2.gz CEVGITKJTQJJLB-BWAHOGKJSA-N -1 0 528.605 5.425 50 10 KKCARM CN(C)c1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccccc2C(=O)[O-])[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000012560318 553394340 /nfs/dbraw/zinc/39/43/40/553394340.db2.gz DMCYFBIKHAAKSS-PPBNCCFRSA-N -1 0 522.649 5.954 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 ZINC000013551684 553470450 /nfs/dbraw/zinc/47/04/50/553470450.db2.gz FWXHAWKYFJEXEV-UDWIEESQSA-N -1 0 508.336 5.802 50 10 KKCARM CC(C)(C)c1ccc(OCCn2cc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000013685221 553485073 /nfs/dbraw/zinc/48/50/73/553485073.db2.gz JDRVQFKMXKBPBT-UQQQWYQISA-N -1 0 511.578 6.113 50 10 KKCARM CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4cccc(C)c4C)C3=O)c2C)c1 ZINC000013800138 553491262 /nfs/dbraw/zinc/49/12/62/553491262.db2.gz XNMNJPDVUQJYSG-HAHDFKILSA-N -1 0 501.608 5.559 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCSc1ccc(C)cc1 ZINC000013899111 553495187 /nfs/dbraw/zinc/49/51/87/553495187.db2.gz VQJUHWCRSMMDEP-KQWNVCNZSA-N -1 0 502.592 5.150 50 10 KKCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000017028444 553586848 /nfs/dbraw/zinc/58/68/48/553586848.db2.gz YLGNHQRVYSDJMV-YDZHTSKRSA-N -1 0 519.941 5.393 50 10 KKCARM COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000017161391 553589611 /nfs/dbraw/zinc/58/96/11/553589611.db2.gz IUNSBADLPSNJHA-STZFKDTASA-N -1 0 519.554 5.043 50 10 KKCARM O=C([O-])c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4cc(Cl)ccc4Cl)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000018190834 553608178 /nfs/dbraw/zinc/60/81/78/553608178.db2.gz FPQCCFCUNVFXNC-GLDPYIMESA-N -1 0 515.418 6.319 50 10 KKCARM Cc1cc(C)n(CCOc2ccc(-c3c4oc5c(ccc(O)c5[O-])c4nc4c3c(=O)[nH]n4C(C)C)cc2)n1 ZINC000095479183 553701870 /nfs/dbraw/zinc/70/18/70/553701870.db2.gz AVIMPCSPUMSILA-UHFFFAOYSA-N -1 0 513.554 5.588 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(Br)c2ccccc21 ZINC000023382858 553774841 /nfs/dbraw/zinc/77/48/41/553774841.db2.gz LJQJLNWYBXCGGV-BKUYFWCQSA-N -1 0 518.367 6.105 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S ZINC000097946476 553779837 /nfs/dbraw/zinc/77/98/37/553779837.db2.gz LQYHDNIRIZMWFH-NVMPUMLXSA-N -1 0 722.760 10.222 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C2\C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)SC1=S ZINC000097947085 553783593 /nfs/dbraw/zinc/78/35/93/553783593.db2.gz KUTDMRBHSROZAM-CYYJNZCTSA-N -1 0 647.741 6.858 50 10 KKCARM O=C([O-])CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S ZINC000097947211 553784732 /nfs/dbraw/zinc/78/47/32/553784732.db2.gz GUABKDBJTIGCSY-ITYLOYPMSA-N -1 0 555.681 6.184 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCCOc4ccc(C(C)(C)C)cc4)c3)C2=O)cc1 ZINC000027527824 553831014 /nfs/dbraw/zinc/83/10/14/553831014.db2.gz OISSRTUAQNTTQO-XHPQRKPJSA-N -1 0 514.578 5.957 50 10 KKCARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(C(=O)[O-])cc4)c3C)c(=O)n2[C@@H]1c1c(OC)ccc2ccc(OC)cc21 ZINC000097956073 553836032 /nfs/dbraw/zinc/83/60/32/553836032.db2.gz LFWYATFUIDFYCM-GORIGYSASA-N -1 0 651.741 5.074 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccccc1F ZINC000097957831 553848845 /nfs/dbraw/zinc/84/88/45/553848845.db2.gz WGAFGPXYBHMDPN-ODLFYWEKSA-N -1 0 529.351 6.617 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccccc1C ZINC000097957967 553850111 /nfs/dbraw/zinc/85/01/11/553850111.db2.gz WHGHRZOPAAMWDA-JWGURIENSA-N -1 0 565.420 6.121 50 10 KKCARM CC[C@@H](C)c1ccc(OCCOc2c(I)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2OC)cc1 ZINC000097957976 553850225 /nfs/dbraw/zinc/85/02/25/553850225.db2.gz HNOHAMOQSSMKAI-BEXDPUPVSA-N -1 0 719.370 7.540 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(C(C)(C)c2ccccc2)cc1 ZINC000097958101 553851108 /nfs/dbraw/zinc/85/11/08/553851108.db2.gz YTVYFAPWMVCJBE-XHLNEMQHSA-N -1 0 611.094 7.639 50 10 KKCARM CCC(=Nc1cc(Cl)ccc1Oc1ccccc1)c1c(CSc2ccc(C)cc2)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000097958110 553851447 /nfs/dbraw/zinc/85/14/47/553851447.db2.gz OTMVIFYKDSZKFO-QCKNELIISA-N -1 0 611.192 9.322 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1cc(C)cc(CC)c1 ZINC000097958511 553855177 /nfs/dbraw/zinc/85/51/77/553855177.db2.gz LZIYWJGGEICWJG-IWIPYMOSSA-N -1 0 627.919 7.337 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCCOc1cccc(C)c1 ZINC000097958506 553855238 /nfs/dbraw/zinc/85/52/38/553855238.db2.gz PZLGBTCPBWHVHX-ULJHMMPZSA-N -1 0 534.996 6.402 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccccc1Cl ZINC000097958641 553856484 /nfs/dbraw/zinc/85/64/84/553856484.db2.gz QZHBEPGDMWUQPU-HMMYKYKNSA-N -1 0 585.838 6.466 50 10 KKCARM CC[C@@H](C)c1ccc(OCCOc2ccc(Cl)cc2C=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000097958735 553857437 /nfs/dbraw/zinc/85/74/37/553857437.db2.gz ONMCDFGJGUFPCU-KQAYJTRBSA-N -1 0 549.023 6.827 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000097958843 553858379 /nfs/dbraw/zinc/85/83/79/553858379.db2.gz MCQAPCDEHVPXEJ-STZFKDTASA-N -1 0 585.838 6.466 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCCOc1ccc(C2CCCCC2)cc1 ZINC000097958982 553859363 /nfs/dbraw/zinc/85/93/63/553859363.db2.gz HBVYGWUJNVBWPA-ONUIUJJFSA-N -1 0 698.408 8.232 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000097958997 553859685 /nfs/dbraw/zinc/85/96/85/553859685.db2.gz MDSHRWQJNWCMBI-OCKHKDLRSA-N -1 0 624.702 7.894 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000097959129 553861129 /nfs/dbraw/zinc/86/11/29/553861129.db2.gz XUAFUEYOPKZDQK-STZFKDTASA-N -1 0 585.838 6.466 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1c(C)cccc1C ZINC000097959177 553861384 /nfs/dbraw/zinc/86/13/84/553861384.db2.gz NHRWGZRJFXTKGY-HYARGMPZSA-N -1 0 569.441 6.973 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCCOc1ccccc1OC ZINC000097959181 553861428 /nfs/dbraw/zinc/86/14/28/553861428.db2.gz QCFDTXIMBXLYNU-QNGOZBTKSA-N -1 0 595.446 6.129 50 10 KKCARM CCOC(=O)c1c(C)c(C)sc1-n1c(C)cc(C=C2C(=O)[N-]C(=S)N(c3ccc(F)c(Cl)c3)C2=O)c1C ZINC000097960810 553873703 /nfs/dbraw/zinc/87/37/03/553873703.db2.gz VVKOCEUFACTXBF-ZDLGFXPLSA-N -1 0 560.072 6.413 50 10 KKCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1 ZINC000097960901 553873972 /nfs/dbraw/zinc/87/39/72/553873972.db2.gz FOIHOJCYOOAUFD-USHMODERSA-N -1 0 560.078 8.136 50 10 KKCARM CCOc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)[N-]C(=S)N(c4ccccc4)C3=O)c2-c2ccccc2)cc1 ZINC000097960879 553874098 /nfs/dbraw/zinc/87/40/98/553874098.db2.gz FRENWKYTJSVDPU-JBASAIQMSA-N -1 0 569.686 7.882 50 10 KKCARM Cc1ccc(N2C(=O)C(=Cc3ccc(OCc4ccc(F)cc4)c(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000097960998 553874732 /nfs/dbraw/zinc/87/47/32/553874732.db2.gz YTUKPCDESXVQNN-UDWIEESQSA-N -1 0 525.399 6.147 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000097962644 553884896 /nfs/dbraw/zinc/88/48/96/553884896.db2.gz AIVIGBCSCRAKQO-QGMBQPNBSA-N -1 0 732.221 7.928 50 10 KKCARM Cc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000097962656 553884928 /nfs/dbraw/zinc/88/49/28/553884928.db2.gz QVWPCZXMNQQWJL-JLKMOJGBSA-N -1 0 606.679 5.119 50 10 KKCARM CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4cccc(Cl)c4)C3=O)c2C)cc1 ZINC000033333377 553921589 /nfs/dbraw/zinc/92/15/89/553921589.db2.gz HWZTUZCZPNJXID-XKZIYDEJSA-N -1 0 507.999 5.596 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000033343660 553921777 /nfs/dbraw/zinc/92/17/77/553921777.db2.gz KCVBUXBOVVBARX-HMAPJEAMSA-N -1 0 507.388 5.429 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000097968488 553932871 /nfs/dbraw/zinc/93/28/71/553932871.db2.gz PUMBLMICIWMNGQ-ZHZULCJRSA-N -1 0 526.489 7.370 50 10 KKCARM COC(=O)C[C@@H](c1ccc(OCCc2ccccc2)cc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971921 553963888 /nfs/dbraw/zinc/96/38/88/553963888.db2.gz CGTMJUJUGCWZOZ-QFIPXVFZSA-N -1 0 584.577 5.305 50 10 biogenic KKCARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1OCCc1ccc2c(c1)CCO2 ZINC000097971946 553964203 /nfs/dbraw/zinc/96/42/03/553964203.db2.gz ABESYBAHLMTJFN-JOCHJYFZSA-N -1 0 608.599 5.583 50 10 biogenic KKCARM CN(C)c1ccc([C@@H]2CC(c3c(=O)[nH]c4ccccc4c3-c3ccc(Cl)cc3)=NN2C(=O)CCCC(=O)[O-])cc1 ZINC000097977184 553974636 /nfs/dbraw/zinc/97/46/36/553974636.db2.gz YOHIEFCFSRMKPI-SANMLTNESA-N -1 0 557.050 5.847 50 10 KKCARM O=C(NN1C(=O)c2cc(Br)ccc2N[C@H]1c1cc([N+](=O)[O-])ccc1[O-])c1ccc(OCc2ccccc2)cc1 ZINC000035973846 554114917 /nfs/dbraw/zinc/11/49/17/554114917.db2.gz IDNCGJNBTVSPSX-AREMUKBSSA-N -1 0 589.402 5.553 50 10 KKCARM CCc1cc(C)cc(OCCOc2ccc(Br)cc2/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c1 ZINC000100159460 554234030 /nfs/dbraw/zinc/23/40/30/554234030.db2.gz RRISVIWRAKBUFF-KOEQRZSOSA-N -1 0 563.448 5.753 50 10 KKCARM COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C(F)(F)F)cc(Br)c1OC(C)C ZINC000100164601 554235740 /nfs/dbraw/zinc/23/57/40/554235740.db2.gz HUSXJBNPJWKRQW-CHHVJCJISA-N -1 0 527.293 5.292 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000100192519 554245165 /nfs/dbraw/zinc/24/51/65/554245165.db2.gz GJUYDZUSQRMMBZ-XKZIYDEJSA-N -1 0 553.400 5.290 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1 ZINC000100192826 554245425 /nfs/dbraw/zinc/24/54/25/554245425.db2.gz GNNPARNIHMBRIY-YBFXNURJSA-N -1 0 529.749 5.487 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000100211675 554249263 /nfs/dbraw/zinc/24/92/63/554249263.db2.gz YYSBSXLCJBBXGA-SRZZPIQSSA-N -1 0 616.839 5.815 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCCSc1cccc2ccccc21 ZINC000100229416 554255003 /nfs/dbraw/zinc/25/50/03/554255003.db2.gz FZJWVWMMRGNMMZ-XHPQRKPJSA-N -1 0 552.652 6.384 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000100230526 554256456 /nfs/dbraw/zinc/25/64/56/554256456.db2.gz XXWLAUPWKHDWFM-JCMHNJIXSA-N -1 0 537.410 5.075 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000058993727 554371779 /nfs/dbraw/zinc/37/17/79/554371779.db2.gz IDZMSZDKWJMRKE-MYYYXRDXSA-N -1 0 557.002 6.350 50 10 KKCARM O=C([O-])c1ccccc1Nc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000059515004 554401647 /nfs/dbraw/zinc/40/16/47/554401647.db2.gz XHTTVUPBSWHOGM-UHFFFAOYSA-N -1 0 574.593 5.532 50 10 KKCARM CC(=O)N(C)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Br)cc4)cs3)c2=O)cc1 ZINC000100524922 554409706 /nfs/dbraw/zinc/40/97/06/554409706.db2.gz VELCCURPEAHQQP-QTJUSOIVSA-N -1 0 511.405 5.430 50 10 KKCARM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O ZINC000100535669 554412321 /nfs/dbraw/zinc/41/23/21/554412321.db2.gz RQKOFQGKWZQEEE-UHFFFAOYSA-N -1 0 514.994 5.288 50 10 KKCARM CCOc1cc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000100856633 554493736 /nfs/dbraw/zinc/49/37/36/554493736.db2.gz NCCDPJWUHMUMFC-GBQPJDALSA-N -1 0 540.062 6.345 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S ZINC000100871313 554498753 /nfs/dbraw/zinc/49/87/53/554498753.db2.gz NGOSXZOQOQJVKL-RQZHXJHFSA-N -1 0 614.189 6.492 50 10 KKCARM Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)ccc1OCC(C)C ZINC000100872060 554500212 /nfs/dbraw/zinc/50/02/12/554500212.db2.gz ABBFWCNUWDTHET-VAMRJTSQSA-N -1 0 633.880 8.679 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S ZINC000100872077 554500565 /nfs/dbraw/zinc/50/05/65/554500565.db2.gz MUNDHIQQHDCQSA-RQZHXJHFSA-N -1 0 614.189 6.492 50 10 KKCARM Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)[O-])C3=O)c3ccccc32)cc1C ZINC000100893643 554513204 /nfs/dbraw/zinc/51/32/04/554513204.db2.gz GVLWMDLTJOABCM-ZIADKAODSA-N -1 0 607.798 6.456 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1Cl ZINC000100894668 554513776 /nfs/dbraw/zinc/51/37/76/554513776.db2.gz UGPDYSLJRNCZBN-STZFKDTASA-N -1 0 528.055 5.657 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccccc4Cl)c4ccccc34)C2=O)cc1 ZINC000100986452 554548725 /nfs/dbraw/zinc/54/87/25/554548725.db2.gz KTHFMSTXLHCJIM-MOHJPFBDSA-N -1 0 528.008 5.993 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(Sc2cccc3ccccc32)o1 ZINC000101077076 554577794 /nfs/dbraw/zinc/57/77/94/554577794.db2.gz DPPBOCFYFPBDTA-ZHZULCJRSA-N -1 0 519.376 6.013 50 10 KKCARM Cc1[n-]n(-c2cccc3ccccc32)c(=O)c1C=C1C(=O)N(c2ccc(I)cc2)N=C1C ZINC000101123786 554644035 /nfs/dbraw/zinc/64/40/35/554644035.db2.gz OUOCNGXEDNYHTL-STZFKDTASA-N -1 0 534.357 5.450 50 10 KKCARM CN(C)c1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(F)cc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1 ZINC000102680697 555005235 /nfs/dbraw/zinc/00/52/35/555005235.db2.gz PBOCITCCQIVDRE-BGOLNKOXSA-N -1 0 527.596 6.307 50 10 KKCARM O=C([O-])CCCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S ZINC000102989016 555191896 /nfs/dbraw/zinc/19/18/96/555191896.db2.gz ZPWORYYJRHISSQ-ITYLOYPMSA-N -1 0 533.671 6.301 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(I)c1OCCCOc1ccc(Cl)cc1 ZINC000103680144 555462265 /nfs/dbraw/zinc/46/22/65/555462265.db2.gz FNMLPTIFXXYCJT-STZFKDTASA-N -1 0 604.828 5.263 50 10 KKCARM O=C1[N-]N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2F)cc1OCc1ccccc1F ZINC000103698439 555463948 /nfs/dbraw/zinc/46/39/48/555463948.db2.gz PWNNUPUIWCNEBZ-MFKUBSTISA-N -1 0 530.502 5.723 50 10 KKCARM CCCOc1ccc(CN2C(=O)[N-]C(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C2=O)cc1OC ZINC000103846767 571363439 /nfs/dbraw/zinc/36/34/39/571363439.db2.gz CYIUNZFJSLXHGM-UCQKPKSFSA-N -1 0 565.022 5.387 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C/c2ccc(-c3ccccc3Br)o2)SC1=S ZINC000105970366 571409622 /nfs/dbraw/zinc/40/96/22/571409622.db2.gz HZMLAHFLZWLGAG-XLNRJJMWSA-N -1 0 550.540 7.506 50 10 KKCARM COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000108448361 571424234 /nfs/dbraw/zinc/42/42/34/571424234.db2.gz STZBCCKTMKALQZ-QFIPXVFZSA-N -1 0 566.562 5.648 50 10 biogenic KKCARM COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108449768 571424888 /nfs/dbraw/zinc/42/48/88/571424888.db2.gz LGBNHYANENALML-VWLOTQADSA-N -1 0 582.605 5.902 50 10 biogenic KKCARM COc1ccc(CCOc2cccc([C@H]3CC(=O)Oc4cc([O-])c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)c2)cc1 ZINC000108450857 571425418 /nfs/dbraw/zinc/42/54/18/571425418.db2.gz POLDDKJVOSBXRU-JOCHJYFZSA-N -1 0 582.561 5.354 50 10 biogenic KKCARM CCC(=C\c1sc2ccc(Br)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccc(Br)cc2N1CCCS(=O)(=O)[O-] ZINC000150412696 571484514 /nfs/dbraw/zinc/48/45/14/571484514.db2.gz XSKFKESQCFSFTR-UHFFFAOYSA-O -1 0 739.575 6.517 50 10 KKCARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1c(Br)cc(Br)cc1Br ZINC000252623643 572270008 /nfs/dbraw/zinc/27/00/08/572270008.db2.gz OVXNQFZPAYZSHP-CQSZACIVSA-N -1 0 515.003 5.849 50 10 KKCARM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(C)n(-c4ccc(C(=O)[O-])cc4)c3C)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000252675672 572279256 /nfs/dbraw/zinc/27/92/56/572279256.db2.gz USCSOQWYYAMWJP-HKBQPEDESA-N -1 0 621.690 5.180 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000000659978 551515705 /nfs/dbraw/zinc/51/57/05/551515705.db2.gz FZEOQGMHLAZRRK-LDADJPATSA-N -1 0 520.330 5.090 50 10 KKCARM CC(C)OC(=O)c1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(Cl)c(Cl)c4)C3=O)o2)ccc1Cl ZINC000000975539 551591045 /nfs/dbraw/zinc/59/10/45/551591045.db2.gz MVXMFWLOSGDTQF-BOPFTXTBSA-N -1 0 519.768 5.933 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000001066817 551602104 /nfs/dbraw/zinc/60/21/04/551602104.db2.gz PPGPTPKZHWJVIE-VCHYOVAHSA-N -1 0 504.826 5.886 50 10 KKCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)c1C)CCCC2 ZINC000001254141 551633057 /nfs/dbraw/zinc/63/30/57/551633057.db2.gz NZYIKGZPNLDTKH-QNGOZBTKSA-N -1 0 517.607 5.082 50 10 KKCARM COc1cc(/C=C2\SC(=S)N([C@@H](C)C(=O)[O-])C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000001783289 551698788 /nfs/dbraw/zinc/69/87/88/551698788.db2.gz BUFNDRKAIGANBQ-PKSBALPTSA-N -1 0 542.860 5.364 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000002056189 551739913 /nfs/dbraw/zinc/73/99/13/551739913.db2.gz LKSWHRMNHPFLMK-DEDYPNTBSA-N -1 0 541.414 5.679 50 10 KKCARM CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Br)c2[O-])N3)C1 ZINC000002062242 551743418 /nfs/dbraw/zinc/74/34/18/551743418.db2.gz UPYGXEQPDWITFU-HUTHGQBESA-N -1 0 514.283 5.984 50 10 KKCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cn(Cc2ccc3ccccc3c2)c2ccccc12 ZINC000002076385 551750214 /nfs/dbraw/zinc/75/02/14/551750214.db2.gz CMUBDKNVLOHGSH-HZHRSRAPSA-N -1 0 556.474 6.981 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000002173518 551782536 /nfs/dbraw/zinc/78/25/36/551782536.db2.gz HOEBZSQYBQWWBW-NLRVBDNBSA-N -1 0 594.762 6.426 50 10 KKCARM Cc1cccc(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1C ZINC000002220985 551796002 /nfs/dbraw/zinc/79/60/02/551796002.db2.gz WGZNBXRXDMRWKX-UQQQWYQISA-N -1 0 511.553 5.533 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000002228413 551797071 /nfs/dbraw/zinc/79/70/71/551797071.db2.gz YPPGLNQDNHNYTJ-MHWRWJLKSA-N -1 0 506.139 6.523 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(CCCOc2ccc(Cl)cc2)c2ccccc12 ZINC000002231887 551797801 /nfs/dbraw/zinc/79/78/01/551797801.db2.gz TUXHXQMMRBYEIG-LFVJCYFKSA-N -1 0 517.944 5.774 50 10 KKCARM CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3cc(Cl)ccc3Cl)C2=O)cc1 ZINC000002235100 551798377 /nfs/dbraw/zinc/79/83/77/551798377.db2.gz QPFVBOZEPXMHJY-FIOICXDGSA-N -1 0 526.420 6.258 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cn(CCCOc2ccccc2)c2ccccc12 ZINC000002303194 551808440 /nfs/dbraw/zinc/80/84/40/551808440.db2.gz FFHVXCORFMPQTN-JJIBRWJFSA-N -1 0 544.405 6.380 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4cccc(C)c4)c4ccccc34)C2=O)cc1Cl ZINC000002211274 552081304 /nfs/dbraw/zinc/08/13/04/552081304.db2.gz GAYPFYKMPNJFJM-HAHDFKILSA-N -1 0 529.980 5.357 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cn(CCOc2ccccc2)c2ccccc12 ZINC000002261886 552084770 /nfs/dbraw/zinc/08/47/70/552084770.db2.gz MUDBXFXBIZZQSV-KQWNVCNZSA-N -1 0 530.378 5.354 50 10 KKCARM CCCCc1ccc(N2C(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C(=O)[N-]C2=S)cc1 ZINC000002332580 552096264 /nfs/dbraw/zinc/09/62/64/552096264.db2.gz IZNJJHVNCHMXMM-XSFVSMFZSA-N -1 0 509.971 6.522 50 10 KKCARM Cc1ccc(C)c(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000002593727 552133440 /nfs/dbraw/zinc/13/34/40/552133440.db2.gz PTBCPRUEMMSCEU-UQQQWYQISA-N -1 0 511.553 6.373 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3cc(C)ccc3C(C)C)C2=O)cc1Cl ZINC000002593715 552133471 /nfs/dbraw/zinc/13/34/71/552133471.db2.gz MUDBZSWCTYJRSS-PXLXIMEGSA-N -1 0 522.001 5.532 50 10 KKCARM CC[C@@H](C)c1ccccc1OCCCn1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000002594558 552133990 /nfs/dbraw/zinc/13/39/90/552133990.db2.gz XNTSPDSEYLAPTF-OIHNEICTSA-N -1 0 525.605 6.719 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1 ZINC000002915265 552216560 /nfs/dbraw/zinc/21/65/60/552216560.db2.gz CTWJWOWEDWEFDW-BUVRLJJBSA-N -1 0 546.479 6.899 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000002916448 552217194 /nfs/dbraw/zinc/21/71/94/552217194.db2.gz JRHSXNTVVDLAFY-VCHYOVAHSA-N -1 0 504.826 5.886 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000002920939 552220001 /nfs/dbraw/zinc/22/00/01/552220001.db2.gz ISLPVCYMSBKALC-RGVLZGJSSA-N -1 0 575.859 5.492 50 10 KKCARM COc1ccc(N2CCN(c3cc(Nc4ccc(C(=O)[O-])cc4)c4c5c3noc5-c3ccccc3C4=O)CC2)cc1 ZINC000003742040 552413476 /nfs/dbraw/zinc/41/34/76/552413476.db2.gz VUDDMBNEECGXLG-UHFFFAOYSA-N -1 0 546.583 5.816 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004048215 552431695 /nfs/dbraw/zinc/43/16/95/552431695.db2.gz MMAFMRAYDBRNAC-CVKSISIWSA-N -1 0 589.098 7.479 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OCc1ccccc1 ZINC000004209043 552449314 /nfs/dbraw/zinc/44/93/14/552449314.db2.gz IIKZEUPFXGYICL-CIAFOILYSA-N -1 0 582.394 5.162 50 10 KKCARM CCC(=C\c1sc2ccc3ccsc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccc3ccccc3c2N1CCCS(=O)(=O)[O-] ZINC000004551961 552465913 /nfs/dbraw/zinc/46/59/13/552465913.db2.gz SRXDPUXXAQGLQA-UHFFFAOYSA-O -1 0 687.932 7.360 50 10 KKCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c4c(cccc42)C(=O)N3)c2ccccc2c1O ZINC000006142949 552544547 /nfs/dbraw/zinc/54/45/47/552544547.db2.gz CSUAHYLSKRZQCU-HSZRJFAPSA-N -1 0 586.544 5.232 50 10 KKCARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000006474208 552592408 /nfs/dbraw/zinc/59/24/08/552592408.db2.gz UHUWJUKAHLACFR-VFCFBJKWSA-N -1 0 570.630 6.551 50 10 KKCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000006474206 552592413 /nfs/dbraw/zinc/59/24/13/552592413.db2.gz RMQOXISIEYNPNH-MTDXEUNCSA-N -1 0 605.075 7.204 50 10 KKCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccc(C(C)(C)C)cc4)c4ccccc34)C2=O)c1 ZINC000008407801 553009113 /nfs/dbraw/zinc/00/91/13/553009113.db2.gz MYLPIMHAUWESOI-DIBXZPPDSA-N -1 0 521.617 5.993 50 10 KKCARM COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O ZINC000008440274 553036978 /nfs/dbraw/zinc/03/69/78/553036978.db2.gz KABWUJBAKABDJY-QNGOZBTKSA-N -1 0 511.003 5.176 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000008440533 553037855 /nfs/dbraw/zinc/03/78/55/553037855.db2.gz OPTYHVMBUMEDIT-SRZZPIQSSA-N -1 0 525.388 5.864 50 10 KKCARM CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C(=O)Nc4ccccc4)CCCC5)c3C)C(=O)[N-]C2=S)cc1 ZINC000008451413 553061008 /nfs/dbraw/zinc/06/10/08/553061008.db2.gz BKFKXYVRKWWHDE-ZXVVBBHZSA-N -1 0 608.789 6.680 50 10 KKCARM Cc1ccc(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)c(C)c1 ZINC000008683915 553112869 /nfs/dbraw/zinc/11/28/69/553112869.db2.gz PCUXRYBEDDOJPT-OAQYLSRUSA-N -1 0 523.529 5.130 50 10 KKCARM O=C(Cn1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000008741261 553132883 /nfs/dbraw/zinc/13/28/83/553132883.db2.gz ZGMITPPXFDGEQL-LPYMAVHISA-N -1 0 514.994 5.605 50 10 KKCARM CCOc1cc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000008763339 553137799 /nfs/dbraw/zinc/13/77/99/553137799.db2.gz SLXXNOHIBQQBDZ-JCMHNJIXSA-N -1 0 520.072 6.164 50 10 KKCARM O=C([O-])[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S ZINC000008763370 553137837 /nfs/dbraw/zinc/13/78/37/553137837.db2.gz UEBMDVYCTCYUQY-TVNWYLLRSA-N -1 0 500.395 5.736 50 10 KKCARM CC[C@@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)cc2OC)cc1 ZINC000008843091 553165232 /nfs/dbraw/zinc/16/52/32/553165232.db2.gz URTSOCWZMGFRNA-OIHNEICTSA-N -1 0 528.605 5.641 50 10 KKCARM CCc1ccc(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)cc1 ZINC000008871933 553172005 /nfs/dbraw/zinc/17/20/05/553172005.db2.gz DUBYSBPHHBTQFA-OAQYLSRUSA-N -1 0 523.529 5.075 50 10 KKCARM O=C([O-])c1cc(N2C(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C=C2c2ccccc2)ccc1O ZINC000008872186 553172642 /nfs/dbraw/zinc/17/26/42/553172642.db2.gz BDWTUOKGEYXKQR-XMHGGMMESA-N -1 0 528.358 6.584 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccccc4C)c4ccccc34)C2=O)cc1Cl ZINC000008913858 553185572 /nfs/dbraw/zinc/18/55/72/553185572.db2.gz LJDSOPJISUUMEI-HAHDFKILSA-N -1 0 513.981 6.497 50 10 KKCARM CC[C@H](C)c1ccc(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000008997518 553197744 /nfs/dbraw/zinc/19/77/44/553197744.db2.gz FPUMANRDASMRCJ-CHZJBYNNSA-N -1 0 525.605 6.719 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1 ZINC000009076620 553207952 /nfs/dbraw/zinc/20/79/52/553207952.db2.gz ZGAGSMXXAIYFFP-UQQQWYQISA-N -1 0 513.981 5.603 50 10 KKCARM Cc1cc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000009233508 553224356 /nfs/dbraw/zinc/22/43/56/553224356.db2.gz OUAKUEJRAQKVTF-CIAFOILYSA-N -1 0 511.397 5.791 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)C2=O)cc1 ZINC000009427531 553259871 /nfs/dbraw/zinc/25/98/71/553259871.db2.gz UNFWYLQMFOXJQK-HMAPJEAMSA-N -1 0 518.400 6.225 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccc(OC)cc4)c4ccccc34)C2=O)cc1 ZINC000009465238 553269496 /nfs/dbraw/zinc/26/94/96/553269496.db2.gz BKCLEYZOCNSQHC-DIBXZPPDSA-N -1 0 523.589 5.348 50 10 KKCARM CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1 ZINC000009477616 553272524 /nfs/dbraw/zinc/27/25/24/553272524.db2.gz UZDSJLDXBJFSMD-HPUZFYODSA-N -1 0 512.009 6.523 50 10 KKCARM CCOC(=O)[C@@H]1CCCN(c2cc(Nc3ccc(C(=O)[O-])cc3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009780556 553307520 /nfs/dbraw/zinc/30/75/20/553307520.db2.gz FIKXVSNSWXUAOG-QGZVFWFLSA-N -1 0 511.534 5.261 50 10 KKCARM CCOC(=O)[C@@H]1CCCN(c2cc(Nc3cccc(C(=O)[O-])c3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009780552 553307548 /nfs/dbraw/zinc/30/75/48/553307548.db2.gz YZPQUKFFHIRGJF-QGZVFWFLSA-N -1 0 511.534 5.261 50 10 KKCARM CN(C)c1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccccc2C(=O)[O-])[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000012560311 553394342 /nfs/dbraw/zinc/39/43/42/553394342.db2.gz DMCYFBIKHAAKSS-IPPVEEAQSA-N -1 0 522.649 5.954 50 10 KKCARM Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)o1 ZINC000013550193 553470215 /nfs/dbraw/zinc/47/02/15/553470215.db2.gz DXPKMIWXNOJVQM-WOJGMQOQSA-N -1 0 512.341 5.168 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)c(C)c1 ZINC000013618620 553478141 /nfs/dbraw/zinc/47/81/41/553478141.db2.gz SXRSOLVBQKGGTI-KQWNVCNZSA-N -1 0 521.664 5.703 50 10 KKCARM CC[C@H](C)c1ccccc1OCCn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000013685781 553485095 /nfs/dbraw/zinc/48/50/95/553485095.db2.gz RRFWSVIFAZREFN-XGDNCFSYSA-N -1 0 525.580 6.880 50 10 KKCARM CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4ccc(C)c(C)c4)C3=O)c2C)cc1 ZINC000013801479 553491392 /nfs/dbraw/zinc/49/13/92/553491392.db2.gz GSDPGHSRCUUZLM-BUVRLJJBSA-N -1 0 501.608 5.559 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCSc1ccc(C)cc1 ZINC000013892763 553494213 /nfs/dbraw/zinc/49/42/13/553494213.db2.gz PFTWASPCLSHYOD-JCMHNJIXSA-N -1 0 523.010 5.495 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCCSc1ccc(C)cc1 ZINC000013899065 553495179 /nfs/dbraw/zinc/49/51/79/553495179.db2.gz ADMIZDPEWKEHME-KQWNVCNZSA-N -1 0 502.592 5.150 50 10 KKCARM CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1C ZINC000016730190 553576350 /nfs/dbraw/zinc/57/63/50/553576350.db2.gz LWXKBPQGHUDWHO-KQWNVCNZSA-N -1 0 521.664 5.703 50 10 KKCARM COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2cccc3ccccc32)c1=O ZINC000017732046 553599603 /nfs/dbraw/zinc/59/96/03/553599603.db2.gz HEIDXABPRHDFTE-XIEYBQDHSA-N -1 0 526.618 5.676 50 10 KKCARM COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCCCCC2)cc(O)c1O ZINC000085876354 553689075 /nfs/dbraw/zinc/68/90/75/553689075.db2.gz WHKMIBULOKSCRT-UHFFFAOYSA-N -1 0 505.527 5.407 50 10 biogenic KKCARM CCN1C(=O)/C(=c2\s/c(=C\c3ccc4c(c3)[C@H]3CCC[C@@H]3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)[O-])SC1=S ZINC000094303219 553696105 /nfs/dbraw/zinc/69/61/05/553696105.db2.gz OZFUEQNYOBIXTB-IFTBEPCTSA-N -1 0 741.960 7.188 50 10 in-vitro KKCARM CCCCCCc1cc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c(CN2C[C@@H](C)O[C@H](C)C2)c1[O-] ZINC000095663426 553706713 /nfs/dbraw/zinc/70/67/13/553706713.db2.gz HGQQZUZXPOBSOV-NHCUHLMSSA-N -1 0 561.641 7.659 50 10 KKCARM COC(=O)C[C@@H](c1ccc(OC(C)C)c(OC)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221552 553730738 /nfs/dbraw/zinc/73/07/38/553730738.db2.gz PJYSBULDKRGUNQ-SFHVURJKSA-N -1 0 520.534 5.068 50 10 biogenic KKCARM COC(=O)C[C@@H](c1ccc(OC)c2ccccc21)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222711 553731282 /nfs/dbraw/zinc/73/12/82/553731282.db2.gz PMCORULCYIDXNX-FQEVSTJZSA-N -1 0 512.514 5.434 50 10 biogenic KKCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)cc1Br ZINC000097946927 553782346 /nfs/dbraw/zinc/78/23/46/553782346.db2.gz LXAAMGKSKVDKRF-OOAXWGSJSA-N -1 0 656.668 8.107 50 10 KKCARM O=C([O-])CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S ZINC000097947208 553784550 /nfs/dbraw/zinc/78/45/50/553784550.db2.gz XPFWYPWYBZCCEA-QFEZKATASA-N -1 0 610.544 7.101 50 10 KKCARM COc1ccc(OCCOc2c(Br)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)cc2OC)cc1 ZINC000097957756 553848130 /nfs/dbraw/zinc/84/81/30/553848130.db2.gz SQWYLFRSCVFDMP-FYJGNVAPSA-N -1 0 601.837 6.084 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCCOc1ccc(C)cc1 ZINC000097957855 553849094 /nfs/dbraw/zinc/84/90/94/553849094.db2.gz MFXOWEOJVCXHGT-KQWNVCNZSA-N -1 0 565.420 6.121 50 10 KKCARM O=C([O-])c1cccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)SC2=S)c1 ZINC000097957928 553849728 /nfs/dbraw/zinc/84/97/28/553849728.db2.gz NZVNLZCUWUTSCE-FBHDLOMBSA-N -1 0 516.427 6.676 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000097957974 553850179 /nfs/dbraw/zinc/85/01/79/553850179.db2.gz ILCYCMZQDDQQLG-CIAFOILYSA-N -1 0 569.839 6.895 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccc(OCCOc2ccc(Br)cc2)c1 ZINC000097958084 553851135 /nfs/dbraw/zinc/85/11/35/553851135.db2.gz KWRUBQKUOQDGLL-PXLXIMEGSA-N -1 0 541.785 6.067 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C(C)(C)C)cc1 ZINC000097958153 553851762 /nfs/dbraw/zinc/85/17/62/553851762.db2.gz BHADBTUTFWTYTJ-HAHDFKILSA-N -1 0 627.919 7.373 50 10 KKCARM CC[C@H](C)c1ccc(OCCOc2c(Br)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)cc2OC)cc1 ZINC000097958189 553852090 /nfs/dbraw/zinc/85/20/90/553852090.db2.gz QQTQCAIKZRESBX-HBAFHOPNSA-N -1 0 607.501 7.244 50 10 KKCARM Cc1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2)c(C)c1 ZINC000097958558 553855885 /nfs/dbraw/zinc/85/58/85/553855885.db2.gz UTJROQDINCCBAN-XQNSMLJCSA-N -1 0 535.394 6.030 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1cccc(OC)c1 ZINC000097958747 553857342 /nfs/dbraw/zinc/85/73/42/553857342.db2.gz AIAYRTMFCKYDDZ-HAHDFKILSA-N -1 0 536.968 5.712 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1O[C@H](C)c1ccccc1 ZINC000097958751 553857487 /nfs/dbraw/zinc/85/74/87/553857487.db2.gz ZCCMAIOLDHJZKI-QAIWHXNASA-N -1 0 521.367 6.104 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1O[C@H](C)c1ccccc1 ZINC000097958871 553858359 /nfs/dbraw/zinc/85/83/59/553858359.db2.gz PADGUMSMXKZGKQ-JVDNRXPZSA-N -1 0 535.394 6.495 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000097959044 553859980 /nfs/dbraw/zinc/85/99/80/553859980.db2.gz BABHYGUSQMILFP-XGDNCFSYSA-N -1 0 563.050 7.217 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccccc1 ZINC000097959074 553860387 /nfs/dbraw/zinc/86/03/87/553860387.db2.gz NOYLVOPBMWBDMM-ODLFYWEKSA-N -1 0 541.785 6.197 50 10 KKCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2Cl)C(=O)C1=Cc1ccc(-c2ccc(Br)c(Cl)c2)o1 ZINC000097959574 553864500 /nfs/dbraw/zinc/86/45/00/553864500.db2.gz UIHVMZOQCNJPLI-FMIVXFBMSA-N -1 0 540.584 7.176 50 10 KKCARM CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)o1 ZINC000097959536 553864630 /nfs/dbraw/zinc/86/46/30/553864630.db2.gz ZXBSKFWQFCGXNI-STZFKDTASA-N -1 0 569.462 5.773 50 10 KKCARM O=C1N=C(Nc2cccc(Br)c2)SC1=Cc1cc(I)c([O-])c(I)c1 ZINC000097960409 553871267 /nfs/dbraw/zinc/87/12/67/553871267.db2.gz FHYSEWUTDQCNHY-MLPAPPSSSA-N -1 0 627.039 5.446 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000097960574 553872589 /nfs/dbraw/zinc/87/25/89/553872589.db2.gz AEJBGUGCHBVHCA-VXLYETTFSA-N -1 0 667.681 6.801 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000097960588 553872687 /nfs/dbraw/zinc/87/26/87/553872687.db2.gz SJSKSBGKTPAZTO-OCKHKDLRSA-N -1 0 667.681 6.801 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000097960623 553873004 /nfs/dbraw/zinc/87/30/04/553873004.db2.gz OLWWVEBHFMTWFW-GIJQJNRQSA-N -1 0 620.681 6.959 50 10 KKCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OCc4ccccc4)c(I)c3)C2=O)cc1 ZINC000097960603 553873032 /nfs/dbraw/zinc/87/30/32/553873032.db2.gz GTTNWIBQHPEXOF-NDENLUEZSA-N -1 0 694.263 6.380 50 10 KKCARM O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000097960606 553873050 /nfs/dbraw/zinc/87/30/50/553873050.db2.gz IPIDXPGDEUWSKK-LJUMEUDFSA-N -1 0 598.703 7.255 50 10 KKCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)C1=Cc1ccc(OCc2ccc(Br)cc2Br)cc1 ZINC000097960846 553873699 /nfs/dbraw/zinc/87/36/99/553873699.db2.gz SLIXSGYJSQNDSW-JMIUGGIZSA-N -1 0 606.723 7.116 50 10 KKCARM CCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4sc5c(c4C(=O)Nc4ccccc4)CCCC5)c3C)C(=O)[N-]C2=S)cc1 ZINC000097960946 553874383 /nfs/dbraw/zinc/87/43/83/553874383.db2.gz BKFKXYVRKWWHDE-DIBXZPPDSA-N -1 0 608.789 7.521 50 10 KKCARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(I)cc(I)c1O ZINC000097961003 553874826 /nfs/dbraw/zinc/87/48/26/553874826.db2.gz ILLWEPDSJIRDST-LFYBBSHMSA-N -1 0 655.049 5.036 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(CCCOc2ccc(Cl)cc2)c2ccccc12 ZINC000097966828 553910732 /nfs/dbraw/zinc/91/07/32/553910732.db2.gz ULZGGJOHSYWIRZ-JLPGSUDCSA-N -1 0 534.399 6.288 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)C2=O)cc1Cl ZINC000097967125 553913969 /nfs/dbraw/zinc/91/39/69/553913969.db2.gz PRGDRADMZBFOIL-FBHDLOMBSA-N -1 0 538.818 6.829 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000033349829 553922541 /nfs/dbraw/zinc/92/25/41/553922541.db2.gz CCJRIAWOLNZIEB-ZDLGFXPLSA-N -1 0 517.796 6.086 50 10 KKCARM CN(C)c1ccc(/C=C2/SC(=S)N(CCCC[C@H](C(=O)[O-])N3C(=O)/C(=C\c4ccc(N(C)C)cc4)SC3=S)C2=O)cc1 ZINC000033353248 553924201 /nfs/dbraw/zinc/92/42/01/553924201.db2.gz IBYIUSJKOWCIOB-WFCBHEOVSA-N -1 0 640.878 5.545 50 10 KKCARM CCOC(=O)c1c(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)sc(C)c1-c1ccc2cc(OC)ccc2c1 ZINC000033358642 553957389 /nfs/dbraw/zinc/95/73/89/553957389.db2.gz QOGKIEJWCRIQJN-YZSQISJMSA-N -1 0 539.657 7.089 50 10 KKCARM Cc1cc(OCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)ccc1Cl ZINC000097970965 553959774 /nfs/dbraw/zinc/95/97/74/553959774.db2.gz BAKQLCZXRZONGW-HAHDFKILSA-N -1 0 534.399 6.842 50 10 KKCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@@H](c2ccccc2OCCc2ccccc2)CC(=O)O1 ZINC000097971868 553963695 /nfs/dbraw/zinc/96/36/95/553963695.db2.gz LIWGSLKTKCARAY-OAQYLSRUSA-N -1 0 536.536 5.639 50 10 biogenic KKCARM COc1ccc2c(c1)cc([C@@H]1CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c31)c(=O)n2CC(C)C ZINC000097971909 553963958 /nfs/dbraw/zinc/96/39/58/553963958.db2.gz NNRGYWHBOHVITB-FQEVSTJZSA-N -1 0 553.567 5.292 50 10 biogenic KKCARM CC(C)c1ccc(COc2ccccc2[C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000097972039 553965328 /nfs/dbraw/zinc/96/53/28/553965328.db2.gz IOTXKPBEVUCBFN-QHCPKHFHSA-N -1 0 564.590 6.720 50 10 biogenic KKCARM CCC(=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2ccc3ccccc3c2N1CCCS(=O)(=O)[O-] ZINC000097983083 554007376 /nfs/dbraw/zinc/00/73/76/554007376.db2.gz HDUGYXYQNWLDBG-UHFFFAOYSA-O -1 0 717.958 7.368 50 10 KKCARM O=C([O-])CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S ZINC000097990672 554028813 /nfs/dbraw/zinc/02/88/13/554028813.db2.gz NELDZQRTYVKUHA-JLPGSUDCSA-N -1 0 505.617 5.521 50 10 KKCARM Cc1cccc(OCCCOc2ccc(Br)cc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000035190578 554041355 /nfs/dbraw/zinc/04/13/55/554041355.db2.gz YCBYLNCJPHEMRK-QJOMJCCJSA-N -1 0 507.384 5.067 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000100193606 554245485 /nfs/dbraw/zinc/24/54/85/554245485.db2.gz MLWMTRKVPGADCV-USHMODERSA-N -1 0 605.075 7.204 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000100229151 554254635 /nfs/dbraw/zinc/25/46/35/554254635.db2.gz OQHJPZJLQJRCEE-XHPQRKPJSA-N -1 0 558.631 5.516 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000100230132 554255796 /nfs/dbraw/zinc/25/57/96/554255796.db2.gz VSOKLAJETSGWAV-HAHDFKILSA-N -1 0 579.447 5.589 50 10 KKCARM CCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)c(Br)c(Br)c1OC ZINC000100230547 554256472 /nfs/dbraw/zinc/25/64/72/554256472.db2.gz ZBWHRLMZTHEDMX-DHDCSXOGSA-N -1 0 538.192 5.123 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1 ZINC000100261514 554265573 /nfs/dbraw/zinc/26/55/73/554265573.db2.gz PFFKEDACZSGSNT-XNTDXEJSSA-N -1 0 511.308 6.104 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCCOc4ccc(C(C)(C)C)cc4)c(OC)c3)C2=O)cc1 ZINC000100270783 554269673 /nfs/dbraw/zinc/26/96/73/554269673.db2.gz QRNBTLQTKGBWAS-JLPGSUDCSA-N -1 0 623.500 5.888 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OCCOc3ccc(C(C)(C)C)cc3)C2=O)cc1 ZINC000100344998 554330019 /nfs/dbraw/zinc/33/00/19/554330019.db2.gz LOJXIFHJJFKDND-XIEYBQDHSA-N -1 0 593.474 5.879 50 10 KKCARM COC(=O)c1ccc([C@@H]2N=C(c3ccc(OC)cc3)C[C@@H](c3cc(Br)cc(Br)c3[O-])N2)cc1 ZINC000053364124 554346659 /nfs/dbraw/zinc/34/66/59/554346659.db2.gz IDMLNEFDSBHAFS-LADGPHEKSA-N -1 0 574.269 5.935 50 10 KKCARM O=C1/C(=C/c2cc(Br)c([O-])c(Br)c2)SC(=S)N1c1ccc([N+](=O)[O-])cc1 ZINC000100545572 554413656 /nfs/dbraw/zinc/41/36/56/554413656.db2.gz JWIPCMXDHZRNGV-QPEQYQDCSA-N -1 0 516.192 5.231 50 10 KKCARM CC(=Nc1cccc(F)c1)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000100748159 554465599 /nfs/dbraw/zinc/46/55/99/554465599.db2.gz SVUKEERJRXPADT-HAHDFKILSA-N -1 0 509.031 6.970 50 10 KKCARM CCc1cc(C)cc(OCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)c1 ZINC000100776479 554471917 /nfs/dbraw/zinc/47/19/17/554471917.db2.gz BVKGOGWMUCEVSR-ONUIUJJFSA-N -1 0 528.008 5.911 50 10 KKCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1C ZINC000100795723 554473941 /nfs/dbraw/zinc/47/39/41/554473941.db2.gz PBMNKVMGUKBECY-ULJHMMPZSA-N -1 0 535.691 6.093 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S ZINC000100836774 554483759 /nfs/dbraw/zinc/48/37/59/554483759.db2.gz MEICYZNOGTXKCB-QPLCGJKRSA-N -1 0 615.615 7.163 50 10 KKCARM O=C([O-])CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S ZINC000100839362 554487223 /nfs/dbraw/zinc/48/72/23/554487223.db2.gz GTQVUMZRSMCYQF-USHMODERSA-N -1 0 618.180 7.618 50 10 KKCARM CCOc1cc(/C=C2\SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)ccc1OCc1ccccc1Cl ZINC000100856622 554493725 /nfs/dbraw/zinc/49/37/25/554493725.db2.gz MIFWFYZFGQQSRD-HKPSVDRMSA-N -1 0 540.062 6.345 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2NCc2ccco2)SC1=S ZINC000100870735 554498126 /nfs/dbraw/zinc/49/81/26/554498126.db2.gz UAOKVXMOWGQCML-PYCFMQQDSA-N -1 0 568.721 5.696 50 10 KKCARM Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)ccc1OCC(C)C ZINC000100871831 554499968 /nfs/dbraw/zinc/49/99/68/554499968.db2.gz JMAXMEUETZQQHO-IWIPYMOSSA-N -1 0 535.691 5.949 50 10 KKCARM Cc1cccc(C)c1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)c2ccccc21 ZINC000100893147 554512885 /nfs/dbraw/zinc/51/28/85/554512885.db2.gz GFMGTUZMTPVYSQ-OHYPFYFLSA-N -1 0 607.798 6.456 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1Cl ZINC000100965686 554543287 /nfs/dbraw/zinc/54/32/87/554543287.db2.gz YETWZUHEBTXJFP-MTJSOVHGSA-N -1 0 520.372 5.671 50 10 KKCARM CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3cc(Cl)ccc3Cl)C2=O)cc1 ZINC000100989882 554549906 /nfs/dbraw/zinc/54/99/06/554549906.db2.gz QPFVBOZEPXMHJY-DBZAVIBRSA-N -1 0 526.420 6.054 50 10 KKCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1Cl ZINC000101028007 554564371 /nfs/dbraw/zinc/56/43/71/554564371.db2.gz AIHGWPLHVFWEOX-STZFKDTASA-N -1 0 528.055 5.657 50 10 KKCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc(Oc2ccccc2)cc1 ZINC000101084968 554580511 /nfs/dbraw/zinc/58/05/11/554580511.db2.gz GVIHQAVERPKYSW-XHWLHZJSSA-N -1 0 532.423 7.240 50 10 KKCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cc(Cl)ccc1Cl ZINC000101084959 554580519 /nfs/dbraw/zinc/58/05/19/554580519.db2.gz NZOKNTGAMIPJHY-OIUDPUMTSA-N -1 0 509.216 6.754 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)SC1=S ZINC000101095219 554584414 /nfs/dbraw/zinc/58/44/14/554584414.db2.gz SWBMYZLZLBXXKJ-OMCISZLKSA-N -1 0 533.252 5.621 50 10 KKCARM CCOc1cc(/C=C2/SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000101124728 554644824 /nfs/dbraw/zinc/64/48/24/554644824.db2.gz NCCDPJWUHMUMFC-BCGDRIGESA-N -1 0 540.062 6.345 50 10 KKCARM CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Br)c2[O-])N3)C1 ZINC000102087555 554876782 /nfs/dbraw/zinc/87/67/82/554876782.db2.gz UHDKTRRTXGCXTQ-YPMLDQLKSA-N -1 0 528.310 6.949 50 10 KKCARM CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c([O-])c(Br)c2O)N3)C1 ZINC000102088499 554877003 /nfs/dbraw/zinc/87/70/03/554877003.db2.gz KSGJPHCSDGFVTG-LZVRBXCZSA-N -1 0 544.309 6.654 50 10 KKCARM Cc1ccc(S(=O)(=O)Nc2ccc(N=Nc3c(Nc4ccccc4)[n-]n(-c4ccccc4)c3=O)cc2)cc1 ZINC000102151727 554889734 /nfs/dbraw/zinc/88/97/34/554889734.db2.gz HLYZXQCGMHGDTA-YQIGTUNFSA-N -1 0 524.606 5.721 50 10 KKCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cc(Br)ccc1OCc1c(Cl)cccc1Cl ZINC000103680018 555462195 /nfs/dbraw/zinc/46/21/95/555462195.db2.gz VLJMKRPTRZOKCA-ATVHPVEESA-N -1 0 518.194 5.796 50 10 KKCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000103680150 555462325 /nfs/dbraw/zinc/46/23/25/555462325.db2.gz ROHGDMWVSOBMDE-PDGQHHTCSA-N -1 0 518.194 5.796 50 10 KKCARM COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108447628 571423747 /nfs/dbraw/zinc/42/37/47/571423747.db2.gz FOGQXNZGNMMQQK-QHCPKHFHSA-N -1 0 626.614 5.239 50 10 biogenic KKCARM COC(=O)C[C@H](c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108447832 571423907 /nfs/dbraw/zinc/42/39/07/571423907.db2.gz QJMYSYARRDTJSK-XMMPIXPASA-N -1 0 624.642 5.837 50 10 biogenic KKCARM COC(=O)C[C@@H](c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108448598 571424416 /nfs/dbraw/zinc/42/44/16/571424416.db2.gz QERXKFBGWYSRRI-VWLOTQADSA-N -1 0 625.630 5.818 50 10 biogenic KKCARM O=C1C[C@H](c2ccccc2OCCc2ccc3c(c2)CCO3)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108449958 571424983 /nfs/dbraw/zinc/42/49/83/571424983.db2.gz AVQVTLYSNYITLX-OAQYLSRUSA-N -1 0 594.572 5.280 50 10 biogenic KKCARM COC(=O)C[C@@H](c1ccccc1OCCc1ccc2c(c1)CCO2)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108449939 571425016 /nfs/dbraw/zinc/42/50/16/571425016.db2.gz OPLHFYPOJLOROJ-DEOSSOPVSA-N -1 0 594.616 5.828 50 10 biogenic KKCARM CCOc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCc4cccc([N+](=O)[O-])c4)c(I)c3)C(=O)[N-]C2=S)cc1 ZINC000150344175 571459160 /nfs/dbraw/zinc/45/91/60/571459160.db2.gz YWNMSDZYNRPUBK-RGVLZGJSSA-N -1 0 755.328 5.613 50 10 KKCARM CCC(=C\c1sc2ccc(OC)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-] ZINC000150412800 571484587 /nfs/dbraw/zinc/48/45/87/571484587.db2.gz AAAPBIAYTDJKAQ-UHFFFAOYSA-O -1 0 687.907 6.667 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)C(=O)C1=CNc1ccc(Br)c2ccccc12 ZINC000150663621 571528180 /nfs/dbraw/zinc/52/81/80/571528180.db2.gz ROUUAABSZRBUOQ-XQNSMLJCSA-N -1 0 649.383 7.411 50 10 KKCARM COC(=O)Cc1c(-c2ccc(C)cc2C)oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000604404691 1071270588 /nfs/dbraw/zinc/27/05/88/1071270588.db2.gz JDURLIJYQJMBOO-UHFFFAOYSA-N -1 0 502.475 5.028 50 10 KKCARM COC(=O)Cc1c(-c2ccc(Br)cc2)oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000604404817 1071271127 /nfs/dbraw/zinc/27/11/27/1071271127.db2.gz GRTYAPBXLWVCON-UHFFFAOYSA-N -1 0 553.317 5.174 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000000640701 193862059 /nfs/dbraw/zinc/86/20/59/193862059.db2.gz IVVJOQPLOBWBGA-UDWIEESQSA-N -1 0 527.802 5.542 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCc1c(Cl)cccc1Cl ZINC000000640729 193862099 /nfs/dbraw/zinc/86/20/99/193862099.db2.gz JAAZCHXLYCZXMV-MHWRWJLKSA-N -1 0 503.769 5.696 50 10 KKCARM O=C(Cn1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21)N1CCCc2ccccc21 ZINC000000638078 551506615 /nfs/dbraw/zinc/50/66/15/551506615.db2.gz LUBHLMVASRBAFJ-JLPGSUDCSA-N -1 0 599.510 5.215 50 10 KKCARM CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccc(Br)c5ccccc54)C3=O)o2)cc1 ZINC000000666605 551517459 /nfs/dbraw/zinc/51/74/59/551517459.db2.gz UJNYRIJOAURMIK-RCCKNPSSSA-N -1 0 531.362 5.500 50 10 KKCARM O=C1[N-]C(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000001010896 551596817 /nfs/dbraw/zinc/59/68/17/551596817.db2.gz OVQLTVXMZIFBLT-CXUHLZMHSA-N -1 0 521.751 5.652 50 10 KKCARM Cc1cc(C)cc(OCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)c1 ZINC000001321905 551641771 /nfs/dbraw/zinc/64/17/71/551641771.db2.gz GXORCMSIKFSSFW-XYGWBWBKSA-N -1 0 513.981 5.861 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S ZINC000001477136 551681287 /nfs/dbraw/zinc/68/12/87/551681287.db2.gz HDIOLDOPTOASEW-IWIPYMOSSA-N -1 0 527.627 5.404 50 10 KKCARM COc1cc(/C=C2\SC(=S)N([C@H](C)C(=O)[O-])C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000001783292 551698797 /nfs/dbraw/zinc/69/87/97/551698797.db2.gz BUFNDRKAIGANBQ-JWHLFPLYSA-N -1 0 542.860 5.364 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cn(Cc2ccc(F)cc2)c2ccccc12 ZINC000001834361 551711904 /nfs/dbraw/zinc/71/19/04/551711904.db2.gz ZGRBSAXGOQKPEX-XKZIYDEJSA-N -1 0 518.342 6.098 50 10 KKCARM Cc1cc(Br)ccc1N1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2Cl)C(=O)[N-]C1=S ZINC000002063505 551744565 /nfs/dbraw/zinc/74/45/65/551744565.db2.gz KGXKQETYNJKOQA-WUXMJOGZSA-N -1 0 504.620 5.549 50 10 KKCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)c1C)CCCC2 ZINC000002122167 551770857 /nfs/dbraw/zinc/77/08/57/551770857.db2.gz KDRIZBKXQTTYAA-STZFKDTASA-N -1 0 551.665 5.182 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1cn(Cc2cccc3ccccc32)c2ccccc12 ZINC000002122182 551770890 /nfs/dbraw/zinc/77/08/90/551770890.db2.gz UQTCGZLNEQASJM-QQXSKIMKSA-N -1 0 505.574 5.813 50 10 KKCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000002156344 551779689 /nfs/dbraw/zinc/77/96/89/551779689.db2.gz NRRYJTQVCSJVKG-MDWZMJQESA-N -1 0 588.719 6.985 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCc1c(Cl)cccc1Cl ZINC000002180309 551785001 /nfs/dbraw/zinc/78/50/01/551785001.db2.gz RERDDHCUIJCRKX-GZTJUZNOSA-N -1 0 517.796 6.086 50 10 KKCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccccc4)C3=O)c1C)CCCC2 ZINC000002185144 551786145 /nfs/dbraw/zinc/78/61/45/551786145.db2.gz OCDFFAXRORGSFS-RCCKNPSSSA-N -1 0 533.675 5.042 50 10 KKCARM Cc1ccccc1Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000002302109 551808175 /nfs/dbraw/zinc/80/81/75/551808175.db2.gz CVKSVAFXKCNUHZ-UCQKPKSFSA-N -1 0 514.379 5.427 50 10 KKCARM CC[C@H](C)c1ccc(OCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000002262762 552085004 /nfs/dbraw/zinc/08/50/04/552085004.db2.gz MODXMPNDBDOFTJ-UHSZJLINSA-N -1 0 525.580 6.039 50 10 KKCARM CC(C)c1ccc(N2C(=O)C(=Cc3ccc4c(c3)CCN4Cc3ccccc3Cl)C(=O)[N-]C2=S)cc1 ZINC000002397571 552110342 /nfs/dbraw/zinc/11/03/42/552110342.db2.gz PFEDOVCQVDORKK-LFVJCYFKSA-N -1 0 516.066 6.698 50 10 KKCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1F ZINC000002508729 552126292 /nfs/dbraw/zinc/12/62/92/552126292.db2.gz LWXQOUTYRZTNDQ-STZFKDTASA-N -1 0 511.600 5.143 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3cc(Cl)ccc3Cl)C2=O)cc1Cl ZINC000002590151 552132488 /nfs/dbraw/zinc/13/24/88/552132488.db2.gz IGTXTSOYEACLBI-LDADJPATSA-N -1 0 518.784 5.707 50 10 KKCARM COc1cc(C(=O)N[C@@H](c2ccc(C(C)C)cc2)c2cc([N+](=O)[O-])c3cccnc3c2[O-])cc(OC)c1OC ZINC000002921368 552220680 /nfs/dbraw/zinc/22/06/80/552220680.db2.gz AFSGCVUSDIJXJU-VWLOTQADSA-N -1 0 531.565 5.517 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000004047892 552431406 /nfs/dbraw/zinc/43/14/06/552431406.db2.gz KXRKNHWURYGSQG-USHMODERSA-N -1 0 578.455 7.785 50 10 KKCARM O=C([O-])c1cccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(Br)cc4)C3=O)o2)c1 ZINC000004482586 552461852 /nfs/dbraw/zinc/46/18/52/552461852.db2.gz IEIYVUWNRQVARY-YBFXNURJSA-N -1 0 527.352 5.082 50 10 KKCARM Cc1cc(C(=O)[C@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)s3)cc2)c(C)n1-c1ccccc1 ZINC000006153017 552551818 /nfs/dbraw/zinc/55/18/18/552551818.db2.gz MIWSOYLYOQEBOP-SFHVURJKSA-N -1 0 543.066 6.038 50 10 KKCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000006474203 552592410 /nfs/dbraw/zinc/59/24/10/552592410.db2.gz RHKUWHMJVHQBNW-VFCFBJKWSA-N -1 0 554.562 6.386 50 10 KKCARM O=S(=O)([O-])CCCN1c2cc(Cl)ccc2S/C1=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-] ZINC000006475325 552593288 /nfs/dbraw/zinc/59/32/88/552593288.db2.gz NDNIDDRDSSLLQB-UHFFFAOYSA-O -1 0 612.196 5.462 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000006600422 552602733 /nfs/dbraw/zinc/60/27/33/552602733.db2.gz BTALHQVXAJSDKD-RGVLZGJSSA-N -1 0 616.331 6.021 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1 ZINC000008383409 552986568 /nfs/dbraw/zinc/98/65/68/552986568.db2.gz RNGBYKZELQDTFC-TURZUDJPSA-N -1 0 638.974 8.059 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000008396170 552994880 /nfs/dbraw/zinc/99/48/80/552994880.db2.gz XLLQULAJRLBTRV-ZMOGYAJESA-N -1 0 557.563 5.160 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000008396167 552994898 /nfs/dbraw/zinc/99/48/98/552994898.db2.gz DCTXMHJXMOYLQV-PCLIKHOPSA-N -1 0 598.725 6.257 50 10 KKCARM COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C(=O)Nc4ccc(C)cc4)CCCC5)c3C)C(=O)[N-]C2=S)cc1 ZINC000008437005 553031129 /nfs/dbraw/zinc/03/11/29/553031129.db2.gz LEQRUMMDJMNCOT-OVVQPSECSA-N -1 0 624.788 6.435 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000008441004 553039208 /nfs/dbraw/zinc/03/92/08/553039208.db2.gz RCGLCULGAFRERO-GRSHGNNSSA-N -1 0 697.776 6.434 50 10 KKCARM COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C(=O)Nc4ccccc4)CCCC5)c3C)C(=O)[N-]C2=S)cc1 ZINC000008451420 553061017 /nfs/dbraw/zinc/06/10/17/553061017.db2.gz BJAIPEQLEKQION-NLRVBDNBSA-N -1 0 610.761 6.127 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCCOc1cccc(C)c1 ZINC000008453135 553065699 /nfs/dbraw/zinc/06/56/99/553065699.db2.gz CHEJLRZERKDBFH-PXLXIMEGSA-N -1 0 537.410 5.075 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1ccc(Cl)cc1 ZINC000008453136 553065839 /nfs/dbraw/zinc/06/58/39/553065839.db2.gz VDLRXUISQVNKTD-PXLXIMEGSA-N -1 0 527.404 5.701 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(I)c1OC ZINC000008456097 553074269 /nfs/dbraw/zinc/07/42/69/553074269.db2.gz QASWHYOBZDVTRP-YVNNLAQVSA-N -1 0 612.464 5.443 50 10 KKCARM Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C=C1C(=O)[N-]C(=O)N([C@H](C)C23CC4CC(CC(C4)C2)C3)C1=O ZINC000008721676 553129431 /nfs/dbraw/zinc/12/94/31/553129431.db2.gz RDFLIWZJKKGHBZ-ZCVOIMMBSA-N -1 0 517.586 5.304 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000008741397 553132710 /nfs/dbraw/zinc/13/27/10/553132710.db2.gz CFXAZDCUXVWRFY-NHDPSOOVSA-N -1 0 508.336 6.642 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccc(C)c(C)c4)c4ccccc34)C2=O)cc1 ZINC000008742603 553133279 /nfs/dbraw/zinc/13/32/79/553133279.db2.gz UWFYMJYOPUNQNG-TURZUDJPSA-N -1 0 521.617 6.160 50 10 KKCARM CCCCc1ccc(N2C(=O)C(=Cc3cn(Cc4ccc(F)cc4)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000008743333 553133555 /nfs/dbraw/zinc/13/35/55/553133555.db2.gz ZTFWCVBXPODCQB-YZSQISJMSA-N -1 0 511.622 6.843 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1cc(C)ccc1C ZINC000008959112 553194526 /nfs/dbraw/zinc/19/45/26/553194526.db2.gz KDSKNERKOVMFGP-PXLXIMEGSA-N -1 0 520.969 5.090 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000008997244 553197757 /nfs/dbraw/zinc/19/77/57/553197757.db2.gz GJZXNAROXHYYGE-LPYMAVHISA-N -1 0 508.441 6.145 50 10 KKCARM O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C=C2c2ccccc2)cc1 ZINC000009066364 553206180 /nfs/dbraw/zinc/20/61/80/553206180.db2.gz FNSOMVFDOCHVQC-XMHGGMMESA-N -1 0 502.353 7.423 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4cccc(C)c4C)c4ccccc34)C2=O)cc1 ZINC000009076187 553207661 /nfs/dbraw/zinc/20/76/61/553207661.db2.gz BJIUZUMNCGLRNN-DIBXZPPDSA-N -1 0 521.617 5.956 50 10 KKCARM CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccccc4C)c4ccccc34)C2=O)cc1 ZINC000009076276 553207704 /nfs/dbraw/zinc/20/77/04/553207704.db2.gz ADKWNZLGZCNGQO-GGMSWHNTSA-N -1 0 521.617 6.209 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4cc(C)cc(C)c4)c4ccccc34)C2=O)cc1 ZINC000009076592 553207936 /nfs/dbraw/zinc/20/79/36/553207936.db2.gz CKUDBJXHAFXBMG-USHMODERSA-N -1 0 521.617 5.956 50 10 KKCARM CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009076573 553207959 /nfs/dbraw/zinc/20/79/59/553207959.db2.gz DGSBOGMHYMATJV-OSWZSTQVSA-N -1 0 507.590 5.900 50 10 KKCARM Cc1ccc(CN2C(=O)/C(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)SC2=S)cc1 ZINC000009295639 553235663 /nfs/dbraw/zinc/23/56/63/553235663.db2.gz VOVQVGIUSUAKLX-YDZHTSKRSA-N -1 0 510.036 6.327 50 10 KKCARM CCCCc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(C(=O)OC)cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000009309902 553238584 /nfs/dbraw/zinc/23/85/84/553238584.db2.gz UXGPMDUOGAAJQP-UQQQWYQISA-N -1 0 515.635 5.055 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4cccc5ccccc54)c(OC)c3)C2=O)cc1 ZINC000009310352 553238944 /nfs/dbraw/zinc/23/89/44/553238944.db2.gz PBIMSHSKRITLTC-PCLIKHOPSA-N -1 0 508.530 5.102 50 10 KKCARM Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)o1 ZINC000009311431 553239472 /nfs/dbraw/zinc/23/94/72/553239472.db2.gz RGNWORZEITWCEX-GDNBJRDFSA-N -1 0 502.335 5.301 50 10 KKCARM CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c(C)c1 ZINC000009345289 553244064 /nfs/dbraw/zinc/24/40/64/553244064.db2.gz VHHRVFYNUASJPN-KQWNVCNZSA-N -1 0 521.664 5.703 50 10 KKCARM CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009428410 553260405 /nfs/dbraw/zinc/26/04/05/553260405.db2.gz CXFKIFMPBJHSLK-DXSHVULOSA-N -1 0 521.617 6.290 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000009730609 553302141 /nfs/dbraw/zinc/30/21/41/553302141.db2.gz VUHJNFGIMWHINX-HMAPJEAMSA-N -1 0 520.969 5.090 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(OCc2ccccc2Cl)cc1 ZINC000012285453 553356803 /nfs/dbraw/zinc/35/68/03/553356803.db2.gz WNJDIJKLQFODMI-MOSHPQCFSA-N -1 0 511.759 5.348 50 10 KKCARM COc1ccc(/C=C2/C=C(c3ccccc3)N(c3ccc(Cl)c(C(=O)[O-])c3)C2=O)cc1Br ZINC000012363470 553359485 /nfs/dbraw/zinc/35/94/85/553359485.db2.gz SGTOBEYKWSSHAZ-BOPFTXTBSA-N -1 0 510.771 6.281 50 10 KKCARM O=C([O-])CCN1N=C(c2ccccc2)/C(=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)C1=O ZINC000012497687 553381879 /nfs/dbraw/zinc/38/18/79/553381879.db2.gz JOEZZRLUEKOXAL-ULJHMMPZSA-N -1 0 502.530 5.390 50 10 KKCARM CCCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c1 ZINC000013757930 553488586 /nfs/dbraw/zinc/48/85/86/553488586.db2.gz DOFDEPFYSRKVBP-JWGURIENSA-N -1 0 507.637 5.394 50 10 KKCARM CC[C@@H](C)c1ccc(OCCOc2cccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c2)cc1 ZINC000013893310 553494423 /nfs/dbraw/zinc/49/44/23/553494423.db2.gz VKZMMSFOARSKIF-YRDQYSPCSA-N -1 0 518.997 5.978 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCOc1cc(C)ccc1C ZINC000013942064 553496609 /nfs/dbraw/zinc/49/66/09/553496609.db2.gz CBZFAGURPBJCSQ-JCMHNJIXSA-N -1 0 506.986 5.275 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000016675993 553571709 /nfs/dbraw/zinc/57/17/09/553571709.db2.gz JWDKFDJEOMVZHP-RGVLZGJSSA-N -1 0 514.832 5.341 50 10 KKCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3c(C)cc(C)cc3C)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000017044024 553587432 /nfs/dbraw/zinc/58/74/32/553587432.db2.gz KZMNNEJCKCOELH-MFKUBSTISA-N -1 0 527.577 5.665 50 10 KKCARM CC[C@H](C)c1ccc(OCCn2cccc2C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000017196493 553590282 /nfs/dbraw/zinc/59/02/82/553590282.db2.gz PONOWPFTXVZZAE-MRSJDWDVSA-N -1 0 506.002 5.913 50 10 KKCARM COc1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238541 553624349 /nfs/dbraw/zinc/62/43/49/553624349.db2.gz NRGZCPBGNABZAB-YVLHZVERSA-N -1 0 512.272 5.133 50 10 KKCARM COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCCCCC2)cc(OC)c1O ZINC000085879598 553689730 /nfs/dbraw/zinc/68/97/30/553689730.db2.gz OKPRAOPRQMOASK-UHFFFAOYSA-N -1 0 519.554 5.710 50 10 biogenic KKCARM CCN1C(=O)/C(=c2\s/c(=C\c3ccc4c(c3)[C@@H]3CCC[C@H]3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)[O-])SC1=S ZINC000094303220 553696115 /nfs/dbraw/zinc/69/61/15/553696115.db2.gz OZFUEQNYOBIXTB-LSXZUQMCSA-N -1 0 741.960 7.188 50 10 in-vitro KKCARM CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)[O-])cc2)cc1 ZINC000095698414 553708768 /nfs/dbraw/zinc/70/87/68/553708768.db2.gz FPOPWTDBGMLRNG-JEFPPREJSA-N -1 0 619.722 7.060 50 10 KKCARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1OCC(C)C ZINC000096114269 553724955 /nfs/dbraw/zinc/72/49/55/553724955.db2.gz IYEIYIFAPQWLCP-KRWDZBQOSA-N -1 0 518.518 5.061 50 10 biogenic KKCARM O=C1C[C@@H](c2ccc(Cl)cc2Cl)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221525 553730535 /nfs/dbraw/zinc/73/05/35/553730535.db2.gz JYRXBRKGUJGYPK-LBPRGKRZSA-N -1 0 501.274 5.030 50 10 biogenic KKCARM Cc1cc(N2Cc3ccccc3C2)ccc1/C=C1\C(=O)[N-]C(=S)N(c2cccc(Cl)c2Cl)C1=O ZINC000096265417 553731771 /nfs/dbraw/zinc/73/17/71/553731771.db2.gz CNCNLYVPADJEBJ-UDWIEESQSA-N -1 0 508.430 5.653 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S ZINC000097947210 553784499 /nfs/dbraw/zinc/78/44/99/553784499.db2.gz JBZFJMLSWLZPLQ-MSXFZWOLSA-N -1 0 596.517 6.711 50 10 KKCARM O=C([O-])CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccc(F)cc3)c2)SC1=S ZINC000097947612 553787596 /nfs/dbraw/zinc/78/75/96/553787596.db2.gz GMXSTAJUVZMRHB-ONUIUJJFSA-N -1 0 573.671 6.323 50 10 KKCARM COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000025577697 553810936 /nfs/dbraw/zinc/81/09/36/553810936.db2.gz KQZBLPIXJVSYRH-NFBKMPQASA-N -1 0 510.204 7.257 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccccc1[C@@H](C)CC ZINC000097957734 553847664 /nfs/dbraw/zinc/84/76/64/553847664.db2.gz DTXFBIOSOIWNOZ-HBTCSRNFSA-N -1 0 607.501 7.326 50 10 KKCARM COc1ccccc1OCCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl ZINC000097957765 553848183 /nfs/dbraw/zinc/84/81/83/553848183.db2.gz BXIQFHSYRSRDBB-PDGQHHTCSA-N -1 0 606.256 6.729 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCCOc1cc(C)ccc1C(C)C ZINC000097957870 553849121 /nfs/dbraw/zinc/84/91/21/553849121.db2.gz KZGUGXBDSRWQIJ-IWIPYMOSSA-N -1 0 686.397 8.007 50 10 KKCARM Cc1ccc(OCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)c3ccccc32)c(C)c1 ZINC000097958018 553850470 /nfs/dbraw/zinc/85/04/70/553850470.db2.gz PNRFCTHWDWSXPY-JLPGSUDCSA-N -1 0 558.432 6.606 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000097958078 553851147 /nfs/dbraw/zinc/85/11/47/553851147.db2.gz ADMYVNZYCMXOML-BKUYFWCQSA-N -1 0 585.838 6.384 50 10 KKCARM CCC(=C\c1sc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2cc(-c3ccccc3)ccc2N1CCCS(=O)(=O)[O-] ZINC000097958175 553851723 /nfs/dbraw/zinc/85/17/23/553851723.db2.gz CPYVEBHLKSGPFN-UHFFFAOYSA-O -1 0 733.979 8.326 50 10 KKCARM CC[C@@H](C)c1ccc(OCCOc2c(Br)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)cc2OC)cc1 ZINC000097958188 553851999 /nfs/dbraw/zinc/85/19/99/553851999.db2.gz QQTQCAIKZRESBX-WYRWUVFZSA-N -1 0 607.501 7.244 50 10 KKCARM Cc1cc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2)ccc1Cl ZINC000097958507 553855218 /nfs/dbraw/zinc/85/52/18/553855218.db2.gz HHVOPJAWZIDUCT-PXLXIMEGSA-N -1 0 555.812 6.375 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccccc1F ZINC000097958569 553855891 /nfs/dbraw/zinc/85/58/91/553855891.db2.gz WLXBTQAJXREGGH-UNOMPAQXSA-N -1 0 525.330 5.683 50 10 KKCARM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000097959026 553859964 /nfs/dbraw/zinc/85/99/64/553859964.db2.gz NNZPSIUXWNIIOV-VEILYXNESA-N -1 0 622.906 8.734 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1ccccc1C ZINC000097959025 553859986 /nfs/dbraw/zinc/85/99/86/553859986.db2.gz ZRUWPZQJKCDRBG-MOSHPQCFSA-N -1 0 585.838 6.384 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1c(C)cccc1C ZINC000097959061 553860374 /nfs/dbraw/zinc/86/03/74/553860374.db2.gz FLAMVRKGOUBNNT-XQNSMLJCSA-N -1 0 579.447 6.429 50 10 KKCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OCCOc3ccccc3)C2=O)c1 ZINC000097959174 553861307 /nfs/dbraw/zinc/86/13/07/553861307.db2.gz IJNRVCIJGSMNRA-JWGURIENSA-N -1 0 521.367 5.722 50 10 KKCARM COc1ccccc1OCCOc1cccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c1 ZINC000097959220 553861762 /nfs/dbraw/zinc/86/17/62/553861762.db2.gz CIRRUYYCVIDYEF-LTGZKZEYSA-N -1 0 537.366 5.422 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C2CCCCC2)cc1 ZINC000097959447 553863916 /nfs/dbraw/zinc/86/39/16/553863916.db2.gz JGUCCYOHRFYYGI-IMRQLAEWSA-N -1 0 667.984 8.513 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc2ccccc21 ZINC000097959448 553863986 /nfs/dbraw/zinc/86/39/86/553863986.db2.gz FPVYGISTOIEULH-XYGWBWBKSA-N -1 0 526.976 6.978 50 10 KKCARM O=C1/C(=C\c2ccc(-c3ccc(S(=O)(=O)[O-])cc3)o2)C(c2ccccc2)=NN1c1ccc(Cl)c(Cl)c1 ZINC000097959756 553866111 /nfs/dbraw/zinc/86/61/11/553866111.db2.gz MXIOGPUMLCYJDP-QNGOZBTKSA-N -1 0 539.396 6.335 50 10 KKCARM CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)[N-]C(=O)N(c4cccc(Br)c4)C3=O)c2-c2ccccc2)cc1 ZINC000097960589 553872677 /nfs/dbraw/zinc/87/26/77/553872677.db2.gz MWJCFMMJLMKMMJ-COEJQBHMSA-N -1 0 660.524 8.257 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000097960875 553874102 /nfs/dbraw/zinc/87/41/02/553874102.db2.gz OTONYBXWKQVLLF-UQQQWYQISA-N -1 0 615.180 7.612 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000033332242 553920965 /nfs/dbraw/zinc/92/09/65/553920965.db2.gz RGVUGEHUZAOZNY-BKUYFWCQSA-N -1 0 507.384 5.197 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1cccc(C)c1 ZINC000033332241 553921201 /nfs/dbraw/zinc/92/12/01/553921201.db2.gz DUZZPNOOIJVLBL-BKUYFWCQSA-N -1 0 507.384 5.197 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000097968442 553932517 /nfs/dbraw/zinc/93/25/17/553932517.db2.gz CNYYPKUOGWAKHE-BKUYFWCQSA-N -1 0 539.373 5.186 50 10 KKCARM COc1ccc2c(c1)cc([C@H]1CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c31)c(=O)n2CC(C)C ZINC000097971910 553963927 /nfs/dbraw/zinc/96/39/27/553963927.db2.gz NNRGYWHBOHVITB-HXUWFJFHSA-N -1 0 553.567 5.292 50 10 biogenic KKCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@@H](c2ccccc2OCCc2ccc3c(c2)CCO3)CC(=O)O1 ZINC000097972015 553964919 /nfs/dbraw/zinc/96/49/19/553964919.db2.gz WMDPLOVVUAEOTM-JOCHJYFZSA-N -1 0 578.573 5.574 50 10 biogenic KKCARM COc1cccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)c1OCCc1ccccc1 ZINC000097972097 553966007 /nfs/dbraw/zinc/96/60/07/553966007.db2.gz GEKYQPFKUJTVFM-OAQYLSRUSA-N -1 0 566.562 5.648 50 10 biogenic KKCARM CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1 ZINC000034106815 553980661 /nfs/dbraw/zinc/98/06/61/553980661.db2.gz GDZCJMRJRNOSDL-HAVVHWLPSA-N -1 0 521.664 5.784 50 10 KKCARM O=C1N=C(c2ccccc2)C(c2nc3ccccc3[nH]2)[C@H](c2cc(Br)cc(Br)c2[O-])N1 ZINC000097983883 554012784 /nfs/dbraw/zinc/01/27/84/554012784.db2.gz ZQERSNJGOGSBMP-FQEVSTJZSA-N -1 0 540.215 5.716 50 10 KKCARM CC(=O)Nc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4cccc(Cl)c4C)C3=O)c2C)cc1 ZINC000034857023 554021769 /nfs/dbraw/zinc/02/17/69/554021769.db2.gz CXPCDKRNWDOEPG-BKUYFWCQSA-N -1 0 507.015 5.686 50 10 KKCARM CN(C)c1ccc([C@@H]2CC(c3c(=O)[nH]c4ccc(Cl)cc4c3-c3ccccc3)=NN2C(=O)CCCC(=O)[O-])cc1 ZINC000098049085 554162897 /nfs/dbraw/zinc/16/28/97/554162897.db2.gz UFOQJQPRTHUDAK-SANMLTNESA-N -1 0 557.050 5.847 50 10 KKCARM Cc1ccc(OCCOc2ccc(Br)cc2/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000100143588 554229477 /nfs/dbraw/zinc/22/94/77/554229477.db2.gz VALUETALHCJDFH-KQWNVCNZSA-N -1 0 535.394 5.190 50 10 KKCARM CC[C@@H](C)c1ccc(OCCOc2c(Cl)cc(/C=C3/C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)cc2OC)cc1 ZINC000100156590 554233101 /nfs/dbraw/zinc/23/31/01/554233101.db2.gz KNBQURAAJIECEH-WYRWUVFZSA-N -1 0 563.050 6.295 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1ccccc1 ZINC000100192633 554245127 /nfs/dbraw/zinc/24/51/27/554245127.db2.gz JURKSPWRDTZDSJ-YBFXNURJSA-N -1 0 588.785 5.199 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OCc1cccc2ccccc21 ZINC000100192923 554245436 /nfs/dbraw/zinc/24/54/36/554245436.db2.gz NSPLPNLSMMLQRY-ZVHZXABRSA-N -1 0 618.427 6.007 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(Br)cc1 ZINC000100193085 554245474 /nfs/dbraw/zinc/24/54/74/554245474.db2.gz BFEAYMKVNLOGMJ-FYJGNVAPSA-N -1 0 521.367 5.012 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCc4ccccc4)c(Br)c3)C2=O)cc1 ZINC000100192888 554245491 /nfs/dbraw/zinc/24/54/91/554245491.db2.gz FWWQUJNQVBBBJL-YBFXNURJSA-N -1 0 570.237 5.765 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OCc4ccccc4Cl)c(OC)c3)C2=O)cc1 ZINC000100193995 554245699 /nfs/dbraw/zinc/24/56/99/554245699.db2.gz OTCKZMNSNWBYNP-YBFXNURJSA-N -1 0 618.811 5.207 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000100206541 554248001 /nfs/dbraw/zinc/24/80/01/554248001.db2.gz SWVZXNFSHVMJOF-GZTJUZNOSA-N -1 0 610.304 6.145 50 10 KKCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(C(C)C)cc4)C3=O)c1C)CCCC2 ZINC000100209892 554248678 /nfs/dbraw/zinc/24/86/78/554248678.db2.gz NKNWDZXFJMECFC-JLPGSUDCSA-N -1 0 559.688 6.001 50 10 KKCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccc([C@@H](C)CC)cc4)C3=O)c1C)CCCC2 ZINC000100209910 554248968 /nfs/dbraw/zinc/24/89/68/554248968.db2.gz GHTPEBZIOIQCMY-WLXKGNRNSA-N -1 0 589.783 6.556 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000100211545 554249179 /nfs/dbraw/zinc/24/91/79/554249179.db2.gz PUMBLMICIWMNGQ-XSFVSMFZSA-N -1 0 526.489 6.530 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000100229177 554254707 /nfs/dbraw/zinc/25/47/07/554254707.db2.gz OOBKTBOKGROLLO-CSYCHJTNSA-N -1 0 542.632 6.031 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccc([C@H](C)CC)cc1 ZINC000100229196 554254715 /nfs/dbraw/zinc/25/47/15/554254715.db2.gz XRNNOJREDICYSQ-HOSHDJOUSA-N -1 0 542.632 6.031 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000100230228 554256076 /nfs/dbraw/zinc/25/60/76/554256076.db2.gz GRUQAFVGAQOQJP-HAHDFKILSA-N -1 0 534.996 5.480 50 10 KKCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccccc4)c3-c3ccccc3)C2=O)c1 ZINC000038216494 554274368 /nfs/dbraw/zinc/27/43/68/554274368.db2.gz BCIXMTBWMGONBH-OFWBYEQRSA-N -1 0 537.619 7.935 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000100310615 554300581 /nfs/dbraw/zinc/30/05/81/554300581.db2.gz SAUVIWMOKJHWOD-MUFRIFMGSA-N -1 0 605.691 5.847 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000100320276 554304799 /nfs/dbraw/zinc/30/47/99/554304799.db2.gz DDMQJYQPYGKZPX-NHDPSOOVSA-N -1 0 616.839 5.815 50 10 KKCARM Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=C1/CCn2c1nc1cc(C(=O)[O-])ccc1c2=O ZINC000044980788 554311037 /nfs/dbraw/zinc/31/10/37/554311037.db2.gz BYIGDXJVGABKEI-LCYFTJDESA-N -1 0 500.864 5.205 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OCc4ccc(Cl)cc4)c(OC)c3)C2=O)cc1 ZINC000100345167 554329906 /nfs/dbraw/zinc/32/99/06/554329906.db2.gz HJYKBNNBYFCBKE-RGVLZGJSSA-N -1 0 618.811 5.207 50 10 KKCARM CCOc1ccc(NC2=NC(=O)C(=Cc3cc(Br)c([O-])c(I)c3)S2)cc1 ZINC000053358632 554344880 /nfs/dbraw/zinc/34/48/80/554344880.db2.gz MKWLCLLFDMHFHR-DHDCSXOGSA-N -1 0 545.196 5.240 50 10 KKCARM Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N=Cc1c(C)[n-]n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1=O ZINC000059222182 554385882 /nfs/dbraw/zinc/38/58/82/554385882.db2.gz JWFHHNBOJPFQEU-MIXAMLLLSA-N -1 0 550.663 6.584 50 10 KKCARM [O-]c1c(Cl)cc(Cl)cc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000100727366 554457862 /nfs/dbraw/zinc/45/78/62/554457862.db2.gz NICQFJFTWROAPK-BVAGGSTKSA-N -1 0 530.238 8.401 50 10 KKCARM CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1 ZINC000100840480 554488786 /nfs/dbraw/zinc/48/87/86/554488786.db2.gz YGGZRSKUDVYZHN-PLRJNAJWSA-N -1 0 549.718 6.564 50 10 KKCARM CCOc1cc(/C=C2\SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000100856629 554493759 /nfs/dbraw/zinc/49/37/59/554493759.db2.gz NCCDPJWUHMUMFC-HKPSVDRMSA-N -1 0 540.062 6.345 50 10 KKCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1F ZINC000100870742 554498196 /nfs/dbraw/zinc/49/81/96/554498196.db2.gz NUQSJTCNFNHUOO-KQWNVCNZSA-N -1 0 539.654 5.923 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccc(Cl)cc4C)c4ccccc34)C2=O)cc1 ZINC000100975740 554546844 /nfs/dbraw/zinc/54/68/44/554546844.db2.gz KQUBDRYBVJZVGJ-UQQQWYQISA-N -1 0 528.008 5.911 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1 ZINC000100983096 554547903 /nfs/dbraw/zinc/54/79/03/554547903.db2.gz VZRMKLJWFIBXAR-ITYLOYPMSA-N -1 0 528.008 5.993 50 10 KKCARM CCOc1cc(/C=C2/SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)ccc1OCc1ccccc1Cl ZINC000101124726 554644837 /nfs/dbraw/zinc/64/48/37/554644837.db2.gz MIFWFYZFGQQSRD-CRYHJCRISA-N -1 0 540.062 6.345 50 10 KKCARM CCOc1cc(/C=C2/SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)ccc1OCc1ccccc1Cl ZINC000101124724 554644842 /nfs/dbraw/zinc/64/48/42/554644842.db2.gz MIFWFYZFGQQSRD-BCGDRIGESA-N -1 0 540.062 6.345 50 10 KKCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)cc1Cl ZINC000101129658 554648626 /nfs/dbraw/zinc/64/86/26/554648626.db2.gz SNEAJDWVDCWYRY-NHFJDJAPSA-N -1 0 612.217 7.998 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccccc32)SC1=S ZINC000101334790 554734080 /nfs/dbraw/zinc/73/40/80/554734080.db2.gz SBFGARWMUNIREL-QPLCGJKRSA-N -1 0 536.719 6.400 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCCOc1ccc(C)cc1 ZINC000101386664 554752447 /nfs/dbraw/zinc/75/24/47/554752447.db2.gz LWSPLFIKYFOVFL-JCMHNJIXSA-N -1 0 537.410 5.075 50 10 KKCARM CCN(CC)c1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(F)cc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1 ZINC000103450586 555420526 /nfs/dbraw/zinc/42/05/26/555420526.db2.gz PLBSYXWBAXBGAU-PVAZPRTOSA-N -1 0 555.650 7.087 50 10 KKCARM CCN(CC)c1ccc([C@H]2C3C(=O)C[C@H](c4ccc(F)cc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1 ZINC000103450591 555420750 /nfs/dbraw/zinc/42/07/50/555420750.db2.gz PLBSYXWBAXBGAU-NHRFMIRVSA-N -1 0 555.650 7.087 50 10 KKCARM Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1nnc(-c2ccc(Cl)cc2Cl)s1 ZINC000103646681 555460770 /nfs/dbraw/zinc/46/07/70/555460770.db2.gz MSLDYWNTCGRENF-DHDCSXOGSA-N -1 0 556.216 5.835 50 10 KKCARM O=c1c(C=Nc2ccc(F)c(F)c2F)c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)[n-]n1-c1ccccc1 ZINC000103852292 571365405 /nfs/dbraw/zinc/36/54/05/571365405.db2.gz GVCCXDWTZONHPM-JLHYYAGUSA-N -1 0 507.255 6.066 50 10 KKCARM Cc1ccc(-n2c(-c3ccccc3)cc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(C)c(C)c4)C3=O)c2-c2ccccc2)cc1 ZINC000103861795 571367572 /nfs/dbraw/zinc/36/75/72/571367572.db2.gz AFQORUCUEQIQPW-YQYKVWLJSA-N -1 0 567.714 7.568 50 10 KKCARM Cc1c(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc2n1Cc1ccccc1 ZINC000105966288 571409588 /nfs/dbraw/zinc/40/95/88/571409588.db2.gz XZDNSYHGJHLPTB-HAHDFKILSA-N -1 0 530.447 5.592 50 10 KKCARM COc1cc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)ccc1OC(=O)c1cc(F)c(F)cc1Cl ZINC000105965877 571409628 /nfs/dbraw/zinc/40/96/28/571409628.db2.gz IVVYOVLOKLOWIG-VIZOYTHASA-N -1 0 561.324 6.004 50 10 KKCARM COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108448451 571424177 /nfs/dbraw/zinc/42/41/77/571424177.db2.gz OMTYAVMNZCQKEU-LJQANCHMSA-N -1 0 556.523 5.318 50 10 biogenic KKCARM COc1ccc(CCOc2ccccc2[C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1 ZINC000108448395 571424221 /nfs/dbraw/zinc/42/42/21/571424221.db2.gz UEKYBLGEGGFLEF-HSZRJFAPSA-N -1 0 550.563 5.942 50 10 biogenic KKCARM O=C1C[C@@H](c2ccccc2OCCc2ccc3c(c2)CCO3)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108449956 571425024 /nfs/dbraw/zinc/42/50/24/571425024.db2.gz AVQVTLYSNYITLX-NRFANRHFSA-N -1 0 594.572 5.280 50 10 biogenic KKCARM COc1ccc(CCOc2cccc([C@@H]3CC(=O)Oc4cc([O-])c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)c2)cc1 ZINC000108450853 571425487 /nfs/dbraw/zinc/42/54/87/571425487.db2.gz POLDDKJVOSBXRU-QFIPXVFZSA-N -1 0 582.561 5.354 50 10 biogenic KKCARM COC(=O)C[C@H](c1cc2cc3ccccc3cc2[nH]c1=O)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108451526 571425774 /nfs/dbraw/zinc/42/57/74/571425774.db2.gz HADQVKZVHDIADJ-HXUWFJFHSA-N -1 0 549.535 5.267 50 10 biogenic KKCARM O=C([O-])c1ccccc1C(=O)Nc1ccc(S[C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)cc1 ZINC000112240236 571435021 /nfs/dbraw/zinc/43/50/21/571435021.db2.gz PIVONFNVTNWPSJ-XKHIVHIHSA-N -1 0 550.596 6.477 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C\c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1 ZINC000150365514 571464664 /nfs/dbraw/zinc/46/46/64/571464664.db2.gz TUOYNMMXKZQNJF-ONUIUJJFSA-N -1 0 673.419 8.712 50 10 KKCARM CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(NC(=O)c3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[n-]3)c2)c(C(C)(C)CC)c1 ZINC000150395605 571475999 /nfs/dbraw/zinc/47/59/99/571475999.db2.gz NBHIYQSIJRMLOI-UHFFFAOYSA-N -1 0 672.053 8.771 50 10 KKCARM CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)Nc3[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(OC)cc3)cc2)c(C(C)(C)CC)c1 ZINC000150395632 571476072 /nfs/dbraw/zinc/47/60/72/571476072.db2.gz YETRPNXXWMFMAX-OXTXTRGYSA-N -1 0 806.191 10.291 50 10 KKCARM COc1ccc(CCOc2ccccc2[C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000217602139 571601731 /nfs/dbraw/zinc/60/17/31/571601731.db2.gz HHJWNBIIERKBMK-OAQYLSRUSA-N -1 0 582.561 5.354 50 10 biogenic KKCARM COC(=O)Cc1c(-c2ccc3ccccc3c2)oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000604404132 1071269246 /nfs/dbraw/zinc/26/92/46/1071269246.db2.gz KBZWFIRGCWMBNV-UHFFFAOYSA-N -1 0 524.481 5.564 50 10 KKCARM COC(=O)Cc1c(-c2ccc3cc(OC)ccc3c2)oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000604405652 1071272526 /nfs/dbraw/zinc/27/25/26/1071272526.db2.gz UCAWZOVCQIVRDZ-UHFFFAOYSA-N -1 0 554.507 5.573 50 10 KKCARM COC(=O)C[C@@H](c1ccc(OCCc2ccccc2)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108450548 193926061 /nfs/dbraw/zinc/92/60/61/193926061.db2.gz RSQLULNQZUJINX-DEOSSOPVSA-N -1 0 552.579 5.893 50 10 biogenic KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000000843354 551547642 /nfs/dbraw/zinc/54/76/42/551547642.db2.gz OYRLQGMIGWRJSR-LPYMAVHISA-N -1 0 508.441 5.305 50 10 KKCARM COC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4cccc(Cl)c4Cl)C3=O)c2C)c(C)c1 ZINC000000980510 551591799 /nfs/dbraw/zinc/59/17/99/551591799.db2.gz ZWIWOSRVFGKQDH-LDADJPATSA-N -1 0 542.444 5.327 50 10 KKCARM COc1ccc(S(=O)(=O)c2c([O-])c(C)cc(NS(=O)(=O)c3ccc(Cl)cc3)c2C(C)C)cc1 ZINC000001050217 551599745 /nfs/dbraw/zinc/59/97/45/551599745.db2.gz HAYAWZCGPORFKJ-UHFFFAOYSA-N -1 0 510.033 5.120 50 10 aggregator KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(CCOc2ccc(Cl)cc2)c2ccccc12 ZINC000001253789 551633018 /nfs/dbraw/zinc/63/30/18/551633018.db2.gz DPHSMIUCDXVYKJ-HAHDFKILSA-N -1 0 520.372 6.534 50 10 KKCARM Cc1ccc(N2C(=O)/C(=C/c3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C(=O)[N-]C2=S)cc1 ZINC000002062478 551743506 /nfs/dbraw/zinc/74/35/06/551743506.db2.gz MLVDNEHFKVEGJX-ZTKZIYFRSA-N -1 0 574.105 7.604 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C\c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1 ZINC000002075728 551749933 /nfs/dbraw/zinc/74/99/33/551749933.db2.gz MYFFTNXOZSUTRK-ITYLOYPMSA-N -1 0 594.523 7.949 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1c(Cl)cccc1Cl ZINC000002180223 551784947 /nfs/dbraw/zinc/78/49/47/551784947.db2.gz JNVQSCMLLNGKRJ-GZTJUZNOSA-N -1 0 562.247 6.195 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(Br)cc4)c3C)C2=O)cc1Cl ZINC000002224962 551796722 /nfs/dbraw/zinc/79/67/22/551796722.db2.gz XTMYKHLWDLKNSR-ODLFYWEKSA-N -1 0 528.790 5.185 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cn(CCCOc2ccc(Cl)cc2)c2ccccc12 ZINC000002231889 551797742 /nfs/dbraw/zinc/79/77/42/551797742.db2.gz TUXHXQMMRBYEIG-JLPGSUDCSA-N -1 0 517.944 5.569 50 10 KKCARM CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1 ZINC000002253943 551802137 /nfs/dbraw/zinc/80/21/37/551802137.db2.gz YSGSRNUFVLDXFL-QNGOZBTKSA-N -1 0 509.678 5.717 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12 ZINC000002277175 551805621 /nfs/dbraw/zinc/80/56/21/551805621.db2.gz BXAODOVTPMYVHQ-HYARGMPZSA-N -1 0 547.352 5.801 50 10 KKCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)c1C)CCCC2 ZINC000002298958 551807438 /nfs/dbraw/zinc/80/74/38/551807438.db2.gz HIMBNPFMQMEXJC-PXLXIMEGSA-N -1 0 531.634 6.026 50 10 KKCARM Cc1ccc(OCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)c(C)c1 ZINC000002300060 551807815 /nfs/dbraw/zinc/80/78/15/551807815.db2.gz LKKYPBBKRVXFGS-JLPGSUDCSA-N -1 0 513.981 5.657 50 10 KKCARM O=C1[N-]C(=S)N(c2cccc3ccccc32)C(=O)C1=Cc1ccc2c(c1)CCN2Cc1ccccc1Cl ZINC000002394712 552109693 /nfs/dbraw/zinc/10/96/93/552109693.db2.gz HKPDAINRBLEGBF-JJIBRWJFSA-N -1 0 524.045 6.728 50 10 KKCARM COc1ccc(N2C(=O)C(=Cc3ccc4c(c3)CCN4Cc3ccccc3Cl)C(=O)[N-]C2=S)cc1 ZINC000002409221 552113195 /nfs/dbraw/zinc/11/31/95/552113195.db2.gz ZHYZRPXHMPDQDZ-PXLXIMEGSA-N -1 0 504.011 5.583 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S ZINC000002665861 552151759 /nfs/dbraw/zinc/15/17/59/552151759.db2.gz GYAPMLCZKULZGK-OYKKKHCWSA-N -1 0 545.617 5.543 50 10 KKCARM COc1cc(C(=O)N[C@@H](c2ccccc2Cl)c2cc([N+](=O)[O-])c3cccnc3c2[O-])cc(OC)c1OC ZINC000002921361 552220786 /nfs/dbraw/zinc/22/07/86/552220786.db2.gz IOECJGFZLMIWFK-QFIPXVFZSA-N -1 0 523.929 5.047 50 10 KKCARM O=C([O-])c1ccc(Nc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003742042 552413522 /nfs/dbraw/zinc/41/35/22/552413522.db2.gz LIKKMDZHZDRFOL-UHFFFAOYSA-N -1 0 584.554 6.826 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000004083457 552434187 /nfs/dbraw/zinc/43/41/87/552434187.db2.gz OLJTTYRFRAZCPW-UDWIEESQSA-N -1 0 584.485 5.741 50 10 KKCARM CCC(=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccc3ccsc3c2N1CCCS(=O)(=O)[O-] ZINC000004551962 552465947 /nfs/dbraw/zinc/46/59/47/552465947.db2.gz JRMNTJQJVDORBV-UHFFFAOYSA-O -1 0 723.987 7.430 50 10 KKCARM CCC(/C=C1/Sc2ccc3ccccc3c2N1CCCS(=O)(=O)[O-])=C/c1sc2cc(OC)c3ccccc3c2[n+]1CCCS(=O)(=O)[O-] ZINC000004551975 552466125 /nfs/dbraw/zinc/46/61/25/552466125.db2.gz ZVWWNTQLDLGSNT-UHFFFAOYSA-O -1 0 711.929 7.307 50 10 KKCARM CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc3sccc3c2N1CCCS(=O)(=O)[O-] ZINC000004782678 552481646 /nfs/dbraw/zinc/48/16/46/552481646.db2.gz XTSZACALKVLABM-UHFFFAOYSA-O -1 0 687.932 7.360 50 10 KKCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1O ZINC000006142942 552544530 /nfs/dbraw/zinc/54/45/30/552544530.db2.gz VOIXRUSNBUGMIJ-QHCPKHFHSA-N -1 0 545.535 5.666 50 10 KKCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1c(Br)cc(Br)cc1Br ZINC000008397110 552996339 /nfs/dbraw/zinc/99/63/39/552996339.db2.gz QPAHADVVDNNDKH-YCHUCXOZSA-N -1 0 677.014 7.735 50 10 KKCARM COc1cccc(N2C(=O)c3cc(I)ccc3N[C@H]2c2cc(Br)cc(Br)c2[O-])c1 ZINC000008432138 553025155 /nfs/dbraw/zinc/02/51/55/553025155.db2.gz PYPPZVAVXWEELW-HXUWFJFHSA-N -1 0 630.074 6.302 50 10 KKCARM CN(C)c1ccc([C@H]2CC(c3c(=O)[nH]c4ccc(Cl)cc4c3-c3ccccc3)=NN2C(=O)CCC(=O)[O-])cc1 ZINC000008432380 553026107 /nfs/dbraw/zinc/02/61/07/553026107.db2.gz OLORPKYJFYZVRR-RUZDIDTESA-N -1 0 543.023 5.457 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000008437002 553031145 /nfs/dbraw/zinc/03/11/45/553031145.db2.gz NJHUXNZXWFTXDA-YZSQISJMSA-N -1 0 687.685 7.497 50 10 KKCARM CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000008450760 553059047 /nfs/dbraw/zinc/05/90/47/553059047.db2.gz IHGNAJGCHBZDST-HDHBGBBSSA-N -1 0 507.635 5.756 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(I)c1OCCCOc1ccc(Cl)cc1 ZINC000008453125 553065469 /nfs/dbraw/zinc/06/54/69/553065469.db2.gz FNMLPTIFXXYCJT-KGENOOAVSA-N -1 0 604.828 5.263 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCCOc1ccc(Cl)cc1 ZINC000008453132 553065767 /nfs/dbraw/zinc/06/57/67/553065767.db2.gz XXFYDSCLFGOEFZ-KGENOOAVSA-N -1 0 557.828 5.420 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1 ZINC000008454076 553067590 /nfs/dbraw/zinc/06/75/90/553067590.db2.gz FGHQQNJVUWGHMM-VFCFBJKWSA-N -1 0 560.078 7.296 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 ZINC000008712151 553126190 /nfs/dbraw/zinc/12/61/90/553126190.db2.gz WFCGEFVNAZHHJZ-RQZCQDPDSA-N -1 0 519.743 6.031 50 10 KKCARM Cc1ccc(C(C)C)c(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)c1 ZINC000008742604 553133303 /nfs/dbraw/zinc/13/33/03/553133303.db2.gz JUUHGOAQFNPJQE-YZSQISJMSA-N -1 0 525.605 6.638 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000008744477 553134240 /nfs/dbraw/zinc/13/42/40/553134240.db2.gz REDVCXGOJWOVEL-VCHYOVAHSA-N -1 0 504.826 6.726 50 10 KKCARM CCc1ccc(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)cc1 ZINC000008871932 553171944 /nfs/dbraw/zinc/17/19/44/553171944.db2.gz DUBYSBPHHBTQFA-NRFANRHFSA-N -1 0 523.529 5.075 50 10 KKCARM COc1ccc(/C=C2\C=C(c3ccccc3)N(c3ccc(Cl)c(C(=O)[O-])c3)C2=O)cc1Br ZINC000008872224 553172654 /nfs/dbraw/zinc/17/26/54/553172654.db2.gz SGTOBEYKWSSHAZ-GZTJUZNOSA-N -1 0 510.771 6.281 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1c(C)cccc1C ZINC000008916164 553186554 /nfs/dbraw/zinc/18/65/54/553186554.db2.gz GCNBUBWEEDMDON-PXLXIMEGSA-N -1 0 520.969 5.090 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4c(Cl)cccc4Cl)c4ccccc34)C2=O)cc1 ZINC000009075886 553207554 /nfs/dbraw/zinc/20/75/54/553207554.db2.gz OYHVRRACGRWTJZ-STZFKDTASA-N -1 0 518.400 6.225 50 10 KKCARM CCc1ccc(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(CC)cc4)C3=O)c3ccccc32)cc1 ZINC000009076032 553207697 /nfs/dbraw/zinc/20/76/97/553207697.db2.gz QZXUEURICOEKRM-RRAHZORUSA-N -1 0 521.617 5.902 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000009087151 553208512 /nfs/dbraw/zinc/20/85/12/553208512.db2.gz XZHWBSPIDOGRIP-XQNSMLJCSA-N -1 0 516.395 5.273 50 10 KKCARM COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000009305613 553236842 /nfs/dbraw/zinc/23/68/42/553236842.db2.gz GHKVGXGHSJFEEO-WSDLNYQXSA-N -1 0 512.008 6.032 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)C2=O)cc1Cl ZINC000009453556 553266151 /nfs/dbraw/zinc/26/61/51/553266151.db2.gz ICKRMWPXAJNLDE-UUYOSTAYSA-N -1 0 514.925 5.226 50 10 KKCARM CC[C@@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 ZINC000009730543 553302125 /nfs/dbraw/zinc/30/21/25/553302125.db2.gz FQKKJJQVXWHWNZ-KQAYJTRBSA-N -1 0 518.997 5.978 50 10 KKCARM CC[C@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 ZINC000009730544 553302130 /nfs/dbraw/zinc/30/21/30/553302130.db2.gz FQKKJJQVXWHWNZ-KQBNZFRXSA-N -1 0 518.997 5.978 50 10 KKCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C/c1cn(CCCOc2ccc(Cl)cc2)c2ccccc12 ZINC000013570766 553473878 /nfs/dbraw/zinc/47/38/78/553473878.db2.gz LFQYBGGULOXBPN-HZHRSRAPSA-N -1 0 503.942 5.019 50 10 KKCARM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000013765987 553488933 /nfs/dbraw/zinc/48/89/33/553488933.db2.gz YLGAHUGFPWHMJL-QQXSKIMKSA-N -1 0 527.577 5.022 50 10 KKCARM O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3[O-])[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000013804326 553491484 /nfs/dbraw/zinc/49/14/84/553491484.db2.gz HLDCJIGZVGRJGB-VDKIKQQVSA-N -1 0 505.357 5.903 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccccc1C ZINC000013893318 553494397 /nfs/dbraw/zinc/49/43/97/553494397.db2.gz DTNHCIMJWYKKBU-JAIQZWGSSA-N -1 0 511.361 5.556 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccc(OCCOc2ccc([N+](=O)[O-])cc2)c1 ZINC000013893987 553494403 /nfs/dbraw/zinc/49/44/03/553494403.db2.gz SUVCEJWSQPVDHZ-PXLXIMEGSA-N -1 0 507.886 5.213 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000013899063 553495227 /nfs/dbraw/zinc/49/52/27/553495227.db2.gz OMNIQQWSYTZQMU-KQWNVCNZSA-N -1 0 520.969 5.171 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCCOc1c(C)cccc1C ZINC000017057658 553587572 /nfs/dbraw/zinc/58/75/72/553587572.db2.gz UIMYYAMQVPCPEE-JCMHNJIXSA-N -1 0 504.539 5.255 50 10 KKCARM Cc1cc(Oc2c(=O)c3ccc([O-])c(CN4C[C@@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)cc(C)c1Cl ZINC000019793140 553616680 /nfs/dbraw/zinc/61/66/80/553616680.db2.gz ZBOOKWWVUREDIY-GASCZTMLSA-N -1 0 511.924 6.189 50 10 KKCARM CCCCCCc1cc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c(CN2CCOCC2)c1[O-] ZINC000019791553 553616839 /nfs/dbraw/zinc/61/68/39/553616839.db2.gz MVWQUYRHXOVMQZ-UHFFFAOYSA-N -1 0 533.587 6.882 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C/c2ccc3c(c2)[C@@H]2CCC[C@H]2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)SC1=S ZINC000072131086 553642160 /nfs/dbraw/zinc/64/21/60/553642160.db2.gz XGMCROHUTRXETK-OVVSRIRKSA-N -1 0 614.792 8.349 50 10 in-vitro KKCARM CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(OC)cc3)c2)c(C(C)(C)CC)c1 ZINC000095803230 553713677 /nfs/dbraw/zinc/71/36/77/553713677.db2.gz GKFRFXGNFWGAEB-GWKRNQSLSA-N -1 0 806.191 10.291 50 10 KKCARM CCN1CCN(Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc32)CC1 ZINC000022451250 553742295 /nfs/dbraw/zinc/74/22/95/553742295.db2.gz NAOBZXUPMGUBDO-UHFFFAOYSA-N -1 0 527.337 5.210 50 10 KKCARM COc1ccc(N2CCN([C@H](c3sc4nc(C)nn4c3[O-])c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000022627324 553748451 /nfs/dbraw/zinc/74/84/51/553748451.db2.gz ZKGCIOLYCQBPHO-FQEVSTJZSA-N -1 0 504.443 5.032 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(Br)cc1O ZINC000097944511 553770111 /nfs/dbraw/zinc/77/01/11/553770111.db2.gz FZAPRLSXDAIJMC-LSHDLFTRSA-N -1 0 565.464 6.528 50 10 KKCARM COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)c1 ZINC000097947240 553784675 /nfs/dbraw/zinc/78/46/75/553784675.db2.gz VIJRLSDOWPRSIE-MEFGMAGPSA-N -1 0 577.772 7.345 50 10 KKCARM O=C([O-])CCCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)SC1=S ZINC000097947587 553787353 /nfs/dbraw/zinc/78/73/53/553787353.db2.gz APTRYQVXJNVASQ-WQRHYEAKSA-N -1 0 526.861 5.748 50 10 KKCARM O=C1[N-]C(=O)N(C2CCCCC2)C(=O)C1=Cc1cn(CCOc2ccc3c(c2)OCO3)c2ccccc12 ZINC000027570736 553835226 /nfs/dbraw/zinc/83/52/26/553835226.db2.gz QDCXOCHVNUBAMK-HYARGMPZSA-N -1 0 501.539 5.084 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccccc1[C@H](C)CC ZINC000097957733 553847671 /nfs/dbraw/zinc/84/76/71/553847671.db2.gz DTXFBIOSOIWNOZ-VXCWRXKNSA-N -1 0 607.501 7.326 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCCOc1ccccc1 ZINC000097957721 553847758 /nfs/dbraw/zinc/84/77/58/553847758.db2.gz QIKFSJCFTZTMHO-JCMHNJIXSA-N -1 0 599.865 6.856 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(C)cc1C ZINC000097957762 553848186 /nfs/dbraw/zinc/84/81/86/553848186.db2.gz MAOWWABHCSXQJY-XQNSMLJCSA-N -1 0 534.996 6.320 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000097957759 553848202 /nfs/dbraw/zinc/84/82/02/553848202.db2.gz DEEUQFNMCYCGCQ-MOSHPQCFSA-N -1 0 527.360 5.967 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccccc1C ZINC000097957839 553848768 /nfs/dbraw/zinc/84/87/68/553848768.db2.gz ZRCWGACZGFCHOH-FYJGNVAPSA-N -1 0 521.367 5.852 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1ccccc1Cl ZINC000097957828 553848797 /nfs/dbraw/zinc/84/87/97/553848797.db2.gz VQVADAUDUQKMIQ-LDADJPATSA-N -1 0 606.256 6.729 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCCOc1ccc(C)cc1 ZINC000097957869 553849006 /nfs/dbraw/zinc/84/90/06/553849006.db2.gz SIXGQYZVPJYTCF-HMAPJEAMSA-N -1 0 599.865 6.774 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccccc1C ZINC000097957867 553849061 /nfs/dbraw/zinc/84/90/61/553849061.db2.gz XTXXHICOEMHDPP-JAIQZWGSSA-N -1 0 555.812 6.505 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc(C)cc1C ZINC000097957881 553849085 /nfs/dbraw/zinc/84/90/85/553849085.db2.gz OIJPKQAXDYZTFF-XQNSMLJCSA-N -1 0 579.447 6.429 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCCOc1cccc(C)c1 ZINC000097957902 553849442 /nfs/dbraw/zinc/84/94/42/553849442.db2.gz XVGLIVMECLBQCJ-HMAPJEAMSA-N -1 0 599.865 6.774 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1cc(C)ccc1C ZINC000097957890 553849483 /nfs/dbraw/zinc/84/94/83/553849483.db2.gz WFXJHBNXZFHCKP-FYJGNVAPSA-N -1 0 555.414 6.583 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1Cl ZINC000097957911 553849539 /nfs/dbraw/zinc/84/95/39/553849539.db2.gz KCTFGNMMIPEPOP-LDADJPATSA-N -1 0 561.805 6.620 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000097957924 553849772 /nfs/dbraw/zinc/84/97/72/553849772.db2.gz PPNQEGBNCXMIII-JAIQZWGSSA-N -1 0 555.812 6.505 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1cccc(OC)c1 ZINC000097957963 553850218 /nfs/dbraw/zinc/85/02/18/553850218.db2.gz LUOZAPVZVVZMPA-XKZIYDEJSA-N -1 0 615.864 6.474 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1cccc(C)c1 ZINC000097957964 553850232 /nfs/dbraw/zinc/85/02/32/553850232.db2.gz NHCVLUMMUFMJBM-HMAPJEAMSA-N -1 0 599.865 6.774 50 10 KKCARM CCOc1cc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)ccc1OCCOc1cc(C)ccc1C ZINC000097957998 553850505 /nfs/dbraw/zinc/85/05/05/553850505.db2.gz AGUJHJWWBVFPIK-QQXSKIMKSA-N -1 0 549.670 6.264 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000097958182 553851991 /nfs/dbraw/zinc/85/19/91/553851991.db2.gz AUCRBQMZMIZQNW-VXLYETTFSA-N -1 0 562.247 6.195 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000097958592 553856235 /nfs/dbraw/zinc/85/62/35/553856235.db2.gz FLNRXKUBJOVVDL-GIJQJNRQSA-N -1 0 595.220 5.647 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1O[C@@H](C)c1ccccc1 ZINC000097958750 553857458 /nfs/dbraw/zinc/85/74/58/553857458.db2.gz ZCCMAIOLDHJZKI-AKGOGDBKSA-N -1 0 521.367 6.104 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCCOc1ccc(C)cc1 ZINC000097958775 553857646 /nfs/dbraw/zinc/85/76/46/553857646.db2.gz TXDSOWWTTMNLKJ-HAHDFKILSA-N -1 0 613.892 7.164 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCCCOc1cccc(C)c1 ZINC000097958804 553857685 /nfs/dbraw/zinc/85/76/85/553857685.db2.gz COKAOJGCIIIIFA-HAHDFKILSA-N -1 0 658.343 7.273 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1cc(C)cc(C)c1 ZINC000097958833 553857957 /nfs/dbraw/zinc/85/79/57/553857957.db2.gz LFQSZJSTEHSSML-LFVJCYFKSA-N -1 0 534.996 6.320 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000097958903 553858770 /nfs/dbraw/zinc/85/87/70/553858770.db2.gz LZPSESZUQDBANP-STZFKDTASA-N -1 0 541.387 6.357 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccc(Cl)c(C)c1 ZINC000097959176 553861351 /nfs/dbraw/zinc/86/13/51/553861351.db2.gz BASWUSHCLJLXET-DEDYPNTBSA-N -1 0 557.828 5.339 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCCOc1ccc(C)cc1 ZINC000097959215 553861707 /nfs/dbraw/zinc/86/17/07/553861707.db2.gz MEDNPRGDBDULAZ-HMAPJEAMSA-N -1 0 555.414 6.665 50 10 KKCARM CCCCCCOc1ccc(OCCOc2ccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)cc2OCC)cc1 ZINC000097959262 553862294 /nfs/dbraw/zinc/86/22/94/553862294.db2.gz MQNIHFQQQGPBEE-XAYXJRQQSA-N -1 0 544.648 5.964 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000032099476 553862627 /nfs/dbraw/zinc/86/26/27/553862627.db2.gz KXEJPLDLNJDDHC-NDENLUEZSA-N -1 0 513.775 5.152 50 10 KKCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1Br ZINC000097959497 553864289 /nfs/dbraw/zinc/86/42/89/553864289.db2.gz SIMNUWALCDXBBG-SSDVNMTOSA-N -1 0 535.438 6.432 50 10 KKCARM COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000097959691 553865437 /nfs/dbraw/zinc/86/54/37/553865437.db2.gz DOXVJHJGWLUIJU-CIAFOILYSA-N -1 0 556.459 6.141 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000097960570 553872622 /nfs/dbraw/zinc/87/26/22/553872622.db2.gz JXYHMEWTFXNBTC-NDENLUEZSA-N -1 0 600.263 6.696 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000097960610 553873042 /nfs/dbraw/zinc/87/30/42/553873042.db2.gz XGJJRWNWKFQMAW-UWVJOHFNSA-N -1 0 669.153 8.003 50 10 KKCARM COc1ccc(N2C(=O)C(=Cc3ccc(OCc4ccc(Cl)c(Cl)c4)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000097960815 553873688 /nfs/dbraw/zinc/87/36/88/553873688.db2.gz GOFZWLGZXKGSEZ-YBFXNURJSA-N -1 0 543.428 6.261 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(Br)c(Br)c1O ZINC000097960952 553874390 /nfs/dbraw/zinc/87/43/90/553874390.db2.gz INALQNRLHLELLV-GHXNOFRVSA-N -1 0 540.233 5.214 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000097960961 553874759 /nfs/dbraw/zinc/87/47/59/553874759.db2.gz VLKBCNCBNXDZNZ-OCKHKDLRSA-N -1 0 699.248 8.476 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc(Br)c(C)c1 ZINC000097960992 553874761 /nfs/dbraw/zinc/87/47/61/553874761.db2.gz XKDONVBLVHKAME-BOPFTXTBSA-N -1 0 563.304 7.143 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000097961735 553880616 /nfs/dbraw/zinc/88/06/16/553880616.db2.gz MHOVQZPOSDYZLJ-UDWIEESQSA-N -1 0 527.415 5.140 50 10 KKCARM COc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3cccs3)C2=O)cc1OCc1c(F)cccc1Cl ZINC000097961978 553881929 /nfs/dbraw/zinc/88/19/29/553881929.db2.gz LILVOJAUBWHKQZ-RGVLZGJSSA-N -1 0 535.043 5.674 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1 ZINC000097962624 553884545 /nfs/dbraw/zinc/88/45/45/553884545.db2.gz NMOZDKAAEHVTJD-USHMODERSA-N -1 0 667.357 8.843 50 10 KKCARM CC(C)(C)c1ccc(OCCOc2ccc(Cl)cc2/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000097966542 553909281 /nfs/dbraw/zinc/90/92/81/553909281.db2.gz FCYCLHMCADDGNT-KOEQRZSOSA-N -1 0 568.116 7.199 50 10 KKCARM CCOc1ccc(N2C(=O)/C(=C/c3ccc(C(=O)[O-])cc3)N=C2c2sc3ccccc3c2Cl)cc1 ZINC000033348180 553922068 /nfs/dbraw/zinc/92/20/68/553922068.db2.gz NCJRDEIGMHENFS-QNGOZBTKSA-N -1 0 502.979 6.486 50 10 KKCARM COc1cc(N2Cc3ccccc3C2)ccc1C=C1C(=O)[N-]C(=S)N(c2cc(Cl)cc(Cl)c2)C1=O ZINC000033355276 553933924 /nfs/dbraw/zinc/93/39/24/553933924.db2.gz GAGPGYWQNVINQG-UYOCIXKTSA-N -1 0 524.429 6.194 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12 ZINC000097969021 553935849 /nfs/dbraw/zinc/93/58/49/553935849.db2.gz AOFNUNRSPLTCGO-XKZIYDEJSA-N -1 0 534.797 5.976 50 10 KKCARM Cc1cc(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc(C)c1Cl ZINC000097969474 553941097 /nfs/dbraw/zinc/94/10/97/553941097.db2.gz YRZRSTZSGIGBRQ-IWIPYMOSSA-N -1 0 531.996 5.840 50 10 KKCARM COc1cc(/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000033377513 553957850 /nfs/dbraw/zinc/95/78/50/553957850.db2.gz LUYFASFFIVFGLF-KGENOOAVSA-N -1 0 506.045 5.774 50 10 KKCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@H](c2ccccc2OCCc2ccccc2)CC(=O)O1 ZINC000097971867 553963631 /nfs/dbraw/zinc/96/36/31/553963631.db2.gz LIWGSLKTKCARAY-NRFANRHFSA-N -1 0 536.536 5.639 50 10 biogenic KKCARM COC(=O)C[C@H](c1ccc(OCCc2ccccc2)cc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971922 553963873 /nfs/dbraw/zinc/96/38/73/553963873.db2.gz CGTMJUJUGCWZOZ-JOCHJYFZSA-N -1 0 584.577 5.305 50 10 biogenic KKCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@@H](c2ccc(OCCc3ccc4c(c3)CCO4)cc2)CC(=O)O1 ZINC000097972032 553965344 /nfs/dbraw/zinc/96/53/44/553965344.db2.gz NQIOGLIHERFQSB-HSZRJFAPSA-N -1 0 578.573 5.574 50 10 biogenic KKCARM O=C1N=C(c2ccccc2)C(c2nc3ccccc3s2)[C@H](c2cc(Br)cc(Br)c2[O-])N1 ZINC000097983732 554011270 /nfs/dbraw/zinc/01/12/70/554011270.db2.gz AOPGVXGXMGVWEX-FQEVSTJZSA-N -1 0 557.267 6.449 50 10 KKCARM CCOc1ccc2nc(SCC(=O)NCc3cc(Cl)c(CNC(=O)CSc4nc5ccc(OCC)cc5s4)c(Cl)c3[O-])sc2c1 ZINC000098023180 554120465 /nfs/dbraw/zinc/12/04/65/554120465.db2.gz HGRKURGLGLYXFX-UHFFFAOYSA-N -1 0 723.751 7.533 50 10 KKCARM O=[N+]([O-])c1cc(Br)cc([C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)c1[O-] ZINC000036033886 554146250 /nfs/dbraw/zinc/14/62/50/554146250.db2.gz UXTIGHMSUYKIQI-VWLOTQADSA-N -1 0 503.352 6.496 50 10 KKCARM CC(C)(C)c1ccc(-c2nc3cc(NCc4cc(Cc5ccccc5)cc([N+](=O)[O-])c4[O-])ccc3o2)cc1 ZINC000036187705 554200311 /nfs/dbraw/zinc/20/03/11/554200311.db2.gz DWLFJYOQHDDLBF-UHFFFAOYSA-N -1 0 507.590 7.609 50 10 KKCARM Cc1ccc(OCCOc2ccc(Br)cc2/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000100143575 554229473 /nfs/dbraw/zinc/22/94/73/554229473.db2.gz IEEVWGPEQZQMPL-KQWNVCNZSA-N -1 0 535.394 5.190 50 10 KKCARM Cc1cccc(N2C(=O)/C(=C\c3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C(=O)[N-]C2=S)c1 ZINC000100144980 554230394 /nfs/dbraw/zinc/23/03/94/554230394.db2.gz IRNKLPASICHGIX-BRPDVVIDSA-N -1 0 574.105 7.604 50 10 KKCARM CCCCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4cccc(Br)c4)C3=O)o2)ccc1Cl ZINC000100164524 554235756 /nfs/dbraw/zinc/23/57/56/554235756.db2.gz APGGTAYFWXAXAE-ZHZULCJRSA-N -1 0 543.801 5.781 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1cccc2ccccc21 ZINC000100192776 554245066 /nfs/dbraw/zinc/24/50/66/554245066.db2.gz OIRQRKQMICUXCM-QRVIBDJDSA-N -1 0 591.845 6.510 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000100230181 554255747 /nfs/dbraw/zinc/25/57/47/554255747.db2.gz JMECHYKKUIONMU-HAHDFKILSA-N -1 0 579.447 5.589 50 10 KKCARM CCOc1ccc(-n2c(-c3ccccc3)cc(/C=C3/C(=O)[N-]C(=S)N(c4cccc(C)c4)C3=O)c2-c2ccccc2)cc1 ZINC000100240993 554260261 /nfs/dbraw/zinc/26/02/61/554260261.db2.gz AHACFJUIYPHWAF-VAMRJTSQSA-N -1 0 583.713 7.350 50 10 KKCARM O=C([O-])CCCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S ZINC000038140344 554263398 /nfs/dbraw/zinc/26/33/98/554263398.db2.gz ZPWORYYJRHISSQ-NLRVBDNBSA-N -1 0 533.671 6.301 50 10 KKCARM CCOC(=O)c1cccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(Cl)cc4Cl)C3=O)c2C)c1 ZINC000100253940 554263724 /nfs/dbraw/zinc/26/37/24/554263724.db2.gz XTQGKNRSPPKAGB-NDENLUEZSA-N -1 0 526.376 5.244 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000100270500 554269166 /nfs/dbraw/zinc/26/91/66/554269166.db2.gz KPOPZNAJLUVQBG-HMAPJEAMSA-N -1 0 565.420 5.199 50 10 KKCARM Cc1ccccc1N1C(=O)/C(=C\c2cc(I)c([O-])c(I)c2)SC1=S ZINC000100340025 554324560 /nfs/dbraw/zinc/32/45/60/554324560.db2.gz KBBRNGQUBVQWJR-RIYZIHGNSA-N -1 0 579.222 5.316 50 10 KKCARM CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)c1 ZINC000059104200 554379413 /nfs/dbraw/zinc/37/94/13/554379413.db2.gz AUQOKYPQLTUMTG-HMAPJEAMSA-N -1 0 507.974 6.052 50 10 KKCARM COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O ZINC000100535657 554412329 /nfs/dbraw/zinc/41/23/29/554412329.db2.gz WFDKEWKAHYMZHN-JCMHNJIXSA-N -1 0 511.003 5.176 50 10 KKCARM COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cc(Cl)cc(Cl)c2[O-])cc1OC ZINC000100731152 554459717 /nfs/dbraw/zinc/45/97/17/554459717.db2.gz XXBJCPKIUIVABD-YADARESESA-N -1 0 550.236 6.721 50 10 KKCARM Cc1cc(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)ccc1Cl ZINC000100822116 554481249 /nfs/dbraw/zinc/48/12/49/554481249.db2.gz GBEDBZBQDGUTJM-FQEVSTJZSA-N -1 0 543.947 5.475 50 10 KKCARM O=C([O-])CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S ZINC000100840338 554488533 /nfs/dbraw/zinc/48/85/33/554488533.db2.gz AXVGSPAACZBGMO-ONUIUJJFSA-N -1 0 590.126 6.838 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S ZINC000100871487 554499326 /nfs/dbraw/zinc/49/93/26/554499326.db2.gz ZNQDEYCLFCJNAG-QLYXXIJNSA-N -1 0 547.746 7.336 50 10 KKCARM CCCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c2cc(Br)ccc21 ZINC000100893014 554512621 /nfs/dbraw/zinc/51/26/21/554512621.db2.gz QCYNLFWEUINTGP-VXPUYCOJSA-N -1 0 539.517 5.592 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccc(Cl)c(C)c4)c4ccccc34)C2=O)cc1 ZINC000100954889 554538884 /nfs/dbraw/zinc/53/88/84/554538884.db2.gz LQSMVTWWZSKQKO-UQQQWYQISA-N -1 0 528.008 5.911 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccccc4Cl)c4ccccc34)C2=O)cc1Cl ZINC000100984773 554548280 /nfs/dbraw/zinc/54/82/80/554548280.db2.gz XUESBTSSOOSNRC-STZFKDTASA-N -1 0 534.399 6.002 50 10 KKCARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1c(Br)cc(Br)cc1Br ZINC000101055469 554569508 /nfs/dbraw/zinc/56/95/08/554569508.db2.gz OVXNQFZPAYZSHP-PXKHIBQASA-N -1 0 515.003 5.849 50 10 KKCARM CCCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c1 ZINC000101065303 554572899 /nfs/dbraw/zinc/57/28/99/554572899.db2.gz DKJUIPAKCKMBOS-PLRJNAJWSA-N -1 0 549.718 6.564 50 10 KKCARM COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O ZINC000101124877 554644807 /nfs/dbraw/zinc/64/48/07/554644807.db2.gz ZHQVHQXBDKSYIG-LFVJCYFKSA-N -1 0 504.612 5.140 50 10 KKCARM Cc1[n-]n(-c2ccccc2C)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3ccccc3C)N=C2C)ccc1Cl ZINC000101140602 554653159 /nfs/dbraw/zinc/65/31/59/554653159.db2.gz PEWNSLROSFETIN-WPHIWBHXSA-N -1 0 539.039 6.394 50 10 KKCARM COc1ccc(Cl)cc1CN1CCN(c2cc(Nc3ccc(C(=O)[O-])cc3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000101218109 554685290 /nfs/dbraw/zinc/68/52/90/554685290.db2.gz PSCOBZNLAHXYKZ-UHFFFAOYSA-N -1 0 595.055 6.465 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCCOc1ccc(Cl)cc1 ZINC000101374313 554745808 /nfs/dbraw/zinc/74/58/08/554745808.db2.gz VCTBCYQAXVNCCP-JCMHNJIXSA-N -1 0 571.855 5.811 50 10 KKCARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000101738419 554833986 /nfs/dbraw/zinc/83/39/86/554833986.db2.gz RTRVWQUUXVXBJG-PDGQHHTCSA-N -1 0 520.330 5.090 50 10 KKCARM Cc1ccc(C(=O)N[C@H](Oc2ccc(/C=C3\SC(=S)N(CCC(=O)[O-])C3=O)cc2)C(Cl)(Cl)Cl)cc1 ZINC000102617690 554985044 /nfs/dbraw/zinc/98/50/44/554985044.db2.gz DUCZDVRLGNNMNI-NYXAKURHSA-N -1 0 573.907 5.176 50 10 KKCARM CCN(CC)c1ccc([C@H]2CC(c3c(=O)[nH]c4ccc(Br)cc4c3-c3ccccc3)=NN2C(=O)CCC(=O)[O-])cc1 ZINC000102766618 555055277 /nfs/dbraw/zinc/05/52/77/555055277.db2.gz ITZUWZBTMBDHRU-HHHXNRCGSA-N -1 0 615.528 6.346 50 10 KKCARM O=c1c(C=Nc2ccc(F)c(F)c2F)c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)[n-]n1-c1ccccc1 ZINC000103772114 555475577 /nfs/dbraw/zinc/47/55/77/555475577.db2.gz GVCCXDWTZONHPM-RAXLEYEMSA-N -1 0 507.255 6.066 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(I)c1OC ZINC000103814575 555482369 /nfs/dbraw/zinc/48/23/69/555482369.db2.gz QASWHYOBZDVTRP-LSHDLFTRSA-N -1 0 612.464 5.443 50 10 KKCARM COc1cc(N2Cc3ccccc3C2)ccc1/C=C1\C(=O)[N-]C(=S)N(c2cccc(Cl)c2Cl)C1=O ZINC000105966118 571409598 /nfs/dbraw/zinc/40/95/98/571409598.db2.gz LIIAGQJAKDRTQF-YBFXNURJSA-N -1 0 524.429 5.354 50 10 KKCARM COC(=O)C[C@H](c1coc2ccc(Cl)cc2c1=O)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108449686 571424899 /nfs/dbraw/zinc/42/48/99/571424899.db2.gz KNCKQLRJNNLGGW-OAHLLOKOSA-N -1 0 534.904 5.032 50 10 biogenic KKCARM COC(=O)C[C@H](c1ccc(OCC(C)C)c(OC)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108451058 571425497 /nfs/dbraw/zinc/42/54/97/571425497.db2.gz YBZUIXSTXIPNBJ-LJQANCHMSA-N -1 0 534.561 5.315 50 10 biogenic KKCARM O=C([O-])c1ccccc1C(=O)Nc1ccc(S[C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)cc1 ZINC000112240234 571435038 /nfs/dbraw/zinc/43/50/38/571435038.db2.gz PIVONFNVTNWPSJ-OHAPQNGISA-N -1 0 550.596 6.477 50 10 KKCARM O=C([O-])CCC(=O)Nc1ccc(S[C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)cc1 ZINC000112299975 571438504 /nfs/dbraw/zinc/43/85/04/571438504.db2.gz QHNZEIYWQYKDMR-VHDCPZOCSA-N -1 0 502.552 5.330 50 10 KKCARM CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)Nc3[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3cccc4ccccc43)cc2)c(C(C)(C)CC)c1 ZINC000150392273 571474423 /nfs/dbraw/zinc/47/44/23/571474423.db2.gz OBTOFLITCXQTEV-QLNADIGISA-N -1 0 826.225 11.435 50 10 KKCARM CCOC(=O)c1ccc(NC(=O)COc2c(Br)cc(/C=C3\C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)cc2OCC)cc1 ZINC000150413741 571484988 /nfs/dbraw/zinc/48/49/88/571484988.db2.gz JWPLQCIBFGOCKO-OEAKJJBVSA-N -1 0 650.482 5.017 50 10 KKCARM CCOC(=O)c1ccc(NC(=O)COc2c(I)cc(/C=C3\C(=O)N(c4cccc(C(=O)[O-])c4)N=C3C)cc2OCC)cc1 ZINC000150413768 571484991 /nfs/dbraw/zinc/48/49/91/571484991.db2.gz FJBWBJKFYGVQPR-CFRMEGHHSA-N -1 0 697.482 5.388 50 10 KKCARM O=C([O-])[C@@H](CCCCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S)N1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S ZINC000150431365 571493497 /nfs/dbraw/zinc/49/34/97/571493497.db2.gz ABYZQUGMQCZIBR-IHMJTFEDSA-N -1 0 644.734 5.229 50 10 KKCARM CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(C)n(-c4ccc(C(=O)[O-])cc4)c3C)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000252675673 572279432 /nfs/dbraw/zinc/27/94/32/572279432.db2.gz USCSOQWYYAMWJP-WJOKGBTCSA-N -1 0 621.690 5.180 50 10 KKCARM COc1ccc(OC)c(N2C(=O)C(=Cc3ccc4c(c3)CCCN4Cc3ccccc3)C(=O)[N-]C2=S)c1 ZINC000034378918 1073208501 /nfs/dbraw/zinc/20/85/01/1073208501.db2.gz MVVDWLOIPVMOAL-KQWNVCNZSA-N -1 0 513.619 5.328 50 10 KKCARM CC(C)(C)c1cc(-c2csc(=Nc3ccccc3)n2Cc2ccc(C(=O)[O-])cc2)cc(C(C)(C)C)c1O ZINC000001814445 551707158 /nfs/dbraw/zinc/70/71/58/551707158.db2.gz WQRNWHBEVLFSRT-UHFFFAOYSA-O -1 0 515.699 7.493 50 10 KKCARM COc1ccc(OCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)cc1 ZINC000001817058 551707882 /nfs/dbraw/zinc/70/78/82/551707882.db2.gz ZCWZHFKMIBMMMU-JLPGSUDCSA-N -1 0 515.953 5.253 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)ccc1OCc1cccc(C)c1 ZINC000002063503 551744559 /nfs/dbraw/zinc/74/45/59/551744559.db2.gz WKVDYIVQEJZHSU-LPYMAVHISA-N -1 0 551.462 5.567 50 10 KKCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000002180289 551784961 /nfs/dbraw/zinc/78/49/61/551784961.db2.gz SATKWXZBHWHXEM-LICLKQGHSA-N -1 0 508.188 6.341 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=Cc1c2ccccc2[nH]c1-c1ccccc1 ZINC000002207872 551793588 /nfs/dbraw/zinc/79/35/88/551793588.db2.gz JRQALHBHKBKYJO-XSFVSMFZSA-N -1 0 533.325 5.310 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(Cc2c(Cl)cccc2Cl)c2ccccc12 ZINC000002213158 551794430 /nfs/dbraw/zinc/79/44/30/551794430.db2.gz YOFCORNHWLYTME-XDHOZWIPSA-N -1 0 508.336 6.006 50 10 KKCARM CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000002212884 551794494 /nfs/dbraw/zinc/79/44/94/551794494.db2.gz OOFCPUDYZDNVLU-FIOICXDGSA-N -1 0 526.420 6.258 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(CCOc2ccccc2Cl)c2ccccc12 ZINC000002221876 551796292 /nfs/dbraw/zinc/79/62/92/551796292.db2.gz XPERGTWDLPXBTQ-QNGOZBTKSA-N -1 0 503.917 6.020 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccccc4)c4ccccc34)C2=O)cc1Cl ZINC000002224859 551796715 /nfs/dbraw/zinc/79/67/15/551796715.db2.gz QNSHRQKQPRCUQV-XQNSMLJCSA-N -1 0 529.980 5.439 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccccc4C)c4ccccc34)C2=O)cc1Cl ZINC000002230540 551797565 /nfs/dbraw/zinc/79/75/65/551797565.db2.gz YHHPMMGPSDWMRK-JCMHNJIXSA-N -1 0 529.980 5.357 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000002248902 551800873 /nfs/dbraw/zinc/80/08/73/551800873.db2.gz GFMCYRAEMAYUJJ-NHDPSOOVSA-N -1 0 524.791 6.521 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cn(Cc2cccc3ccccc32)c2ccccc12 ZINC000002268989 552085733 /nfs/dbraw/zinc/08/57/33/552085733.db2.gz HULWKWDCGRWYGL-QQXSKIMKSA-N -1 0 550.412 6.476 50 10 KKCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3C(=O)[N-]C(=O)N(c4cc(C)cc(C)c4)C3=O)c1C)CCCC2 ZINC000002293810 552088930 /nfs/dbraw/zinc/08/89/30/552088930.db2.gz STLJGNYCVZTFBY-HZHRSRAPSA-N -1 0 545.661 5.699 50 10 KKCARM COc1ccc(OC)c(N2C(=O)C(=Cc3ccc4c(c3)CCN4Cc3ccccc3Cl)C(=O)[N-]C2=S)c1 ZINC000002399487 552111005 /nfs/dbraw/zinc/11/10/05/552111005.db2.gz MGPNWKJYCGNSMG-KGENOOAVSA-N -1 0 534.037 5.592 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccc(F)cc3)c2)SC1=S ZINC000002415131 552114501 /nfs/dbraw/zinc/11/45/01/552114501.db2.gz SBQAYXABDAERPW-OYKKKHCWSA-N -1 0 545.617 5.543 50 10 KKCARM O=C([O-])c1ccccc1Nc1cc(N2CCN(c3ccccc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000003742007 552413572 /nfs/dbraw/zinc/41/35/72/552413572.db2.gz CBFJXZDMZYZBCK-UHFFFAOYSA-N -1 0 516.557 5.808 50 10 KKCARM CCC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc(C)cc2N1CCCS(=O)(=O)[O-] ZINC000004081571 552433615 /nfs/dbraw/zinc/43/36/15/552433615.db2.gz RBBBPCYOUGTPNN-UHFFFAOYSA-O -1 0 671.908 6.967 50 10 KKCARM CCC(=C/c1sc2ccc(OC)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)[O-] ZINC000004551952 552465930 /nfs/dbraw/zinc/46/59/30/552465930.db2.gz NLQPALXDJNWIJU-UHFFFAOYSA-O -1 0 641.835 5.009 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000006075444 552527394 /nfs/dbraw/zinc/52/73/94/552527394.db2.gz XCVWUQBLQLEUMR-HYARGMPZSA-N -1 0 529.549 5.146 50 10 KKCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O ZINC000006214549 552570639 /nfs/dbraw/zinc/57/06/39/552570639.db2.gz LPHCXWMTSQGNSH-IBGZPJMESA-N -1 0 574.371 5.275 50 10 KKCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O ZINC000006214584 552570672 /nfs/dbraw/zinc/57/06/72/552570672.db2.gz LPHCXWMTSQGNSH-LJQANCHMSA-N -1 0 574.371 5.275 50 10 KKCARM Cc1ccc(N2C(=O)/C(=C/c3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)C(=O)[N-]C2=S)cc1 ZINC000006245147 552573933 /nfs/dbraw/zinc/57/39/33/552573933.db2.gz JBVQSAWTIIIUHB-ZTKZIYFRSA-N -1 0 584.657 6.859 50 10 KKCARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000006474188 552592227 /nfs/dbraw/zinc/59/22/27/552592227.db2.gz ANJQSTLXNMMESV-VFCFBJKWSA-N -1 0 560.078 7.296 50 10 KKCARM COc1ccc(N2C(=O)/C(=C\c3cc(Br)c([O-])c(Br)c3)SC2=S)cc1 ZINC000006645191 552972187 /nfs/dbraw/zinc/97/21/87/552972187.db2.gz SLQPFCLOXWLZOH-RIYZIHGNSA-N -1 0 501.221 5.332 50 10 KKCARM CCOC(=O)COc1c(Br)c(Br)c(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc1OCC ZINC000008397254 552996474 /nfs/dbraw/zinc/99/64/74/552996474.db2.gz ASLYNZYNWBNKGF-LICLKQGHSA-N -1 0 610.255 5.057 50 10 KKCARM COc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(Br)c1OCc1ccccc1 ZINC000008426328 553018117 /nfs/dbraw/zinc/01/81/17/553018117.db2.gz KDVBJJKWWUYDIZ-SRZZPIQSSA-N -1 0 521.367 5.541 50 10 KKCARM Cc1cc(C)cc(N2C(=O)/C(=C/c3cc(Br)c(Sc4ccc(Cl)cc4)o3)C(=O)[N-]C2=S)c1 ZINC000008436983 553031151 /nfs/dbraw/zinc/03/11/51/553031151.db2.gz IBCKZZFLAPKVQK-VCHYOVAHSA-N -1 0 547.883 6.295 50 10 KKCARM Cc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000008438547 553034440 /nfs/dbraw/zinc/03/44/40/553034440.db2.gz FVECHVOSYPIOPB-NBQDTTAVSA-N -1 0 575.665 5.564 50 10 KKCARM Cc1cc(Br)ccc1N1C(=O)/C(=C\c2cc(Cl)cc(Cl)c2Cl)C(=O)[N-]C1=S ZINC000008441005 553039244 /nfs/dbraw/zinc/03/92/44/553039244.db2.gz KGXKQETYNJKOQA-SDQBBNPISA-N -1 0 504.620 5.549 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000008451447 553061130 /nfs/dbraw/zinc/06/11/30/553061130.db2.gz XWXGNIOSLRIAQC-KOEQRZSOSA-N -1 0 659.631 6.881 50 10 KKCARM CCOC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@H](C3=C(C)C)[C@@H]2C(=O)[O-])sc2c1CCCCCCCCCCC2 ZINC000008455316 553072031 /nfs/dbraw/zinc/07/20/31/553072031.db2.gz WUEWKIOEQWJMCU-JQOLTRQRSA-N -1 0 529.743 7.166 50 10 KKCARM CCCOc1c(Br)c(Br)c(/C=C2\C(=O)[N-]C(=O)N(CCc3ccccc3)C2=O)cc1OCC ZINC000008456172 553074328 /nfs/dbraw/zinc/07/43/28/553074328.db2.gz ASOCINOJQCHHRP-GHRIWEEISA-N -1 0 580.273 5.104 50 10 KKCARM Cc1nn(Cc2ccccc2)c(C)c1N=Cc1c(C)[n-]n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1=O ZINC000008721679 553129458 /nfs/dbraw/zinc/12/94/58/553129458.db2.gz UWTTUBVGRAMJJB-FSGOGVSDSA-N -1 0 519.693 6.735 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000008742855 553133516 /nfs/dbraw/zinc/13/35/16/553133516.db2.gz QOEWRWVZIRRRAI-YBEGLDIGSA-N -1 0 506.139 6.523 50 10 KKCARM O=C([O-])c1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C=C2c2ccccc2)c1 ZINC000008872150 553172519 /nfs/dbraw/zinc/17/25/19/553172519.db2.gz SLDWYMPIBZCJHK-XSFVSMFZSA-N -1 0 502.353 7.423 50 10 KKCARM COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O ZINC000008935261 553193485 /nfs/dbraw/zinc/19/34/85/553193485.db2.gz LPPPTGYYRFQEQZ-KQWNVCNZSA-N -1 0 504.612 5.140 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc5ccccc5c4)c(OC)c3)C2=O)cc1 ZINC000008955256 553194346 /nfs/dbraw/zinc/19/43/46/553194346.db2.gz GIWSCQNKPKHYIF-PCLIKHOPSA-N -1 0 508.530 5.102 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000008959064 553194468 /nfs/dbraw/zinc/19/44/68/553194468.db2.gz QSQIBDRXEPKRII-JCMHNJIXSA-N -1 0 520.969 5.171 50 10 KKCARM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000008970773 553195149 /nfs/dbraw/zinc/19/51/49/553195149.db2.gz MFRBJAZNIFZNGY-HZHRSRAPSA-N -1 0 505.496 5.529 50 10 KKCARM CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)cc1 ZINC000008990102 553197086 /nfs/dbraw/zinc/19/70/86/553197086.db2.gz NGNAKLQRDWIUJM-ATVHPVEESA-N -1 0 515.850 5.396 50 10 KKCARM CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccccc4C)c4ccccc34)C2=O)cc1 ZINC000009076275 553207690 /nfs/dbraw/zinc/20/76/90/553207690.db2.gz ADKWNZLGZCNGQO-OSWZSTQVSA-N -1 0 521.617 6.209 50 10 KKCARM O=C1[N-]C(=S)N(c2cccc3ccccc32)C(=O)/C1=C/c1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000009111595 553210599 /nfs/dbraw/zinc/21/05/99/553210599.db2.gz KDIVCXWJBJMKMU-LGUFXXKBSA-N -1 0 503.627 5.624 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1C ZINC000009425625 553259527 /nfs/dbraw/zinc/25/95/27/553259527.db2.gz YDPLKKHZFSVCLX-STZFKDTASA-N -1 0 520.969 5.090 50 10 KKCARM CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009428409 553260429 /nfs/dbraw/zinc/26/04/29/553260429.db2.gz CXFKIFMPBJHSLK-RMTSEHLMSA-N -1 0 521.617 6.290 50 10 KKCARM CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4cccc5ccccc54)c4ccccc34)C2=O)cc1 ZINC000009477667 553272449 /nfs/dbraw/zinc/27/24/49/553272449.db2.gz VDWYXTVHSWWKKB-GPXYMTOFSA-N -1 0 527.624 7.023 50 10 KKCARM CC[C@H](C)c1ccc(OCCOc2cccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c2)cc1 ZINC000009678723 553295796 /nfs/dbraw/zinc/29/57/96/553295796.db2.gz VKZMMSFOARSKIF-FIKCODCVSA-N -1 0 518.997 5.978 50 10 KKCARM CC(=Nc1c(C)nn(Cc2ccc(Cl)cc2Cl)c1C)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000009720402 553300738 /nfs/dbraw/zinc/30/07/38/553300738.db2.gz HQAPCUQIKVATKE-XKZIYDEJSA-N -1 0 513.385 5.872 50 10 KKCARM CCOC(=O)C1CCN(c2cc(Nc3cccc(C(=O)[O-])c3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009780539 553307613 /nfs/dbraw/zinc/30/76/13/553307613.db2.gz UPZKFWXUWNMJIS-UHFFFAOYSA-N -1 0 511.534 5.261 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000012363155 553359472 /nfs/dbraw/zinc/35/94/72/553359472.db2.gz PPGPTPKZHWJVIE-ZDLGFXPLSA-N -1 0 504.826 5.886 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCCOc1ccc(C)c(C)c1 ZINC000013552498 553470730 /nfs/dbraw/zinc/47/07/30/553470730.db2.gz NGBPLXIEXQEMGU-HZHRSRAPSA-N -1 0 504.539 5.255 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3Cl)C2=O)cc1Cl ZINC000013552813 553470833 /nfs/dbraw/zinc/47/08/33/553470833.db2.gz SUBHIALAVNEVCN-LICLKQGHSA-N -1 0 504.757 6.012 50 10 KKCARM C[C@@H]1CN(Cc2c([O-])ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000013564535 553472207 /nfs/dbraw/zinc/47/22/07/553472207.db2.gz QFOLCHDCWVUOMA-HDICACEKSA-N -1 0 525.523 6.586 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4cccc(C)c4C)c4ccccc34)C2=O)cc1 ZINC000013569983 553473661 /nfs/dbraw/zinc/47/36/61/553473661.db2.gz BJIUZUMNCGLRNN-ZXVVBBHZSA-N -1 0 521.617 5.956 50 10 KKCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C\c1cc(Br)ccc1OCc1ccccc1Cl ZINC000013765444 553488948 /nfs/dbraw/zinc/48/89/48/553488948.db2.gz RGADZQICWYGLFF-UYRXBGFRSA-N -1 0 511.759 5.348 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccc(C2CCCCC2)cc1 ZINC000013895297 553494504 /nfs/dbraw/zinc/49/45/04/553494504.db2.gz JXJXRUYSUJMYTM-SGWCAAJKSA-N -1 0 526.633 6.052 50 10 KKCARM COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2c2ccccc2)ccc1OCc1ccccc1 ZINC000016214826 553556867 /nfs/dbraw/zinc/55/68/67/553556867.db2.gz AARHLYKVVYDXCA-ONUIUJJFSA-N -1 0 504.542 5.807 50 10 KKCARM COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2cccc(Cl)c2)c1=O ZINC000018023697 553601885 /nfs/dbraw/zinc/60/18/85/553601885.db2.gz FFPIVVLRBQAXSJ-JCMHNJIXSA-N -1 0 511.003 5.176 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc([N+](=O)[O-])cc3Cl)C2=O)cc1Cl ZINC000020210261 553610375 /nfs/dbraw/zinc/61/03/75/553610375.db2.gz CVFCCZSBXWEMPY-DHDCSXOGSA-N -1 0 501.282 5.208 50 10 KKCARM [O-]c1c(Br)cc2oc3c(c2c1C1N(Cc2ccccc2O)CCN1Cc1ccccc1O)CCCC3 ZINC000019320468 553613048 /nfs/dbraw/zinc/61/30/48/553613048.db2.gz IIMBLGGESPILLF-UHFFFAOYSA-N -1 0 549.465 6.208 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C/c2ccc3c(c2)[C@H]2CCC[C@@H]2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)SC1=S ZINC000072131083 553642219 /nfs/dbraw/zinc/64/22/19/553642219.db2.gz XGMCROHUTRXETK-GRHNGIGLSA-N -1 0 614.792 8.349 50 10 in-vitro KKCARM O=C([O-])CN1C(=O)/C(=C/c2ccc3c(c2)[C@@H]2CCC[C@@H]2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)SC1=S ZINC000072131084 553642240 /nfs/dbraw/zinc/64/22/40/553642240.db2.gz XGMCROHUTRXETK-XMGWJHODSA-N -1 0 614.792 8.349 50 10 in-vitro KKCARM COc1ccc(CCOc2ccc(-c3c4oc5c(ccc(O)c5[O-])c4nc4c3c(=O)[nH]n4C(C)C)cc2)cc1 ZINC000085876504 553689031 /nfs/dbraw/zinc/68/90/31/553689031.db2.gz DQDLCWXPHLBBGY-UHFFFAOYSA-N -1 0 525.561 5.913 50 10 biogenic KKCARM CCN1C(=O)/C(=c2\s/c(=C\c3ccc4c(c3)[C@@H]3CCC[C@@H]3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)[O-])SC1=S ZINC000094303218 553696082 /nfs/dbraw/zinc/69/60/82/553696082.db2.gz OZFUEQNYOBIXTB-OCACBQQHSA-N -1 0 741.960 7.188 50 10 in-vitro KKCARM CCN1C(=O)/C(=c2\s/c(=C\c3ccc4c(c3)[C@H]3CCC[C@H]3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)[O-])SC1=S ZINC000094303221 553696119 /nfs/dbraw/zinc/69/61/19/553696119.db2.gz OZFUEQNYOBIXTB-BCFMPILUSA-N -1 0 741.960 7.188 50 10 in-vitro KKCARM COc1ccc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCCCCC2)c(OC)c1 ZINC000095475899 553701766 /nfs/dbraw/zinc/70/17/66/553701766.db2.gz KVQULIWACVZTON-UHFFFAOYSA-N -1 0 503.555 6.417 50 10 KKCARM COc1ccc([C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1OCC(C)C ZINC000096116255 553726827 /nfs/dbraw/zinc/72/68/27/553726827.db2.gz PTXNBJSMSWJGIO-GOSISDBHSA-N -1 0 502.519 5.356 50 10 biogenic KKCARM COc1ccc(N2CCN([C@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3ccc(Cl)cc3)CC2)cc1 ZINC000022851987 553760954 /nfs/dbraw/zinc/76/09/54/553760954.db2.gz XMLQGTODVPVSTN-QFIPXVFZSA-N -1 0 522.030 5.330 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S ZINC000097947200 553784502 /nfs/dbraw/zinc/78/45/02/553784502.db2.gz ACWZSGBAVGBSKB-IVQJCJPDSA-N -1 0 653.870 8.915 50 10 KKCARM CCc1cc(C)cc(OCCOc2ccc(Br)cc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000027527827 553830893 /nfs/dbraw/zinc/83/08/93/553830893.db2.gz KKQNUMWVFRIFFS-ULJHMMPZSA-N -1 0 521.411 5.239 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccccc1Cl ZINC000097957873 553849036 /nfs/dbraw/zinc/84/90/36/553849036.db2.gz XUPMUYMDWCHQTB-HMMYKYKNSA-N -1 0 541.387 6.357 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000097957884 553849154 /nfs/dbraw/zinc/84/91/54/553849154.db2.gz ORFLCKBQYNPZCU-OCKHKDLRSA-N -1 0 524.396 5.257 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(C2CCCCC2)cc1 ZINC000097957962 553849845 /nfs/dbraw/zinc/84/98/45/553849845.db2.gz SSZFMDYATSAQDR-RRAHZORUSA-N -1 0 589.088 7.751 50 10 KKCARM CC[C@H](C)c1ccc(OCCOc2c(I)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2OC)cc1 ZINC000097957977 553850122 /nfs/dbraw/zinc/85/01/22/553850122.db2.gz HNOHAMOQSSMKAI-XHFXOGKZSA-N -1 0 719.370 7.540 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000097958028 553850398 /nfs/dbraw/zinc/85/03/98/553850398.db2.gz LPOCYCOTZZNDIW-NVMNQCDNSA-N -1 0 624.702 7.894 50 10 KKCARM COc1ccccc1OCCn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000097958043 553850871 /nfs/dbraw/zinc/85/08/71/553850871.db2.gz KBQIIDDJUDOUSM-JWGURIENSA-N -1 0 560.404 5.998 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 ZINC000097958472 553854905 /nfs/dbraw/zinc/85/49/05/553854905.db2.gz CKELIRUGURWNPR-OEAKJJBVSA-N -1 0 613.892 7.083 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000097958483 553855233 /nfs/dbraw/zinc/85/52/33/553855233.db2.gz LNKJPGUEALVJPR-UDWIEESQSA-N -1 0 541.785 6.197 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1cc(C)ccc1C ZINC000097958563 553855897 /nfs/dbraw/zinc/85/58/97/553855897.db2.gz ZSIQOGLKCLAKPW-PXLXIMEGSA-N -1 0 565.420 6.039 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1cccc2ccccc21 ZINC000097958616 553856169 /nfs/dbraw/zinc/85/61/69/553856169.db2.gz LMWBVHOZZGIHDN-IWIPYMOSSA-N -1 0 557.400 6.697 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccccc1Cl ZINC000097958658 553856447 /nfs/dbraw/zinc/85/64/47/553856447.db2.gz ATRXONJNFWQACY-ODLFYWEKSA-N -1 0 590.257 7.240 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccccc1Cl ZINC000097958759 553857323 /nfs/dbraw/zinc/85/73/23/553857323.db2.gz SOHBSWOWDHTDPI-UNOMPAQXSA-N -1 0 541.785 6.197 50 10 KKCARM COc1ccccc1OCCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000097958815 553857927 /nfs/dbraw/zinc/85/79/27/553857927.db2.gz QTBFGQWODQFNNG-PGMHBOJBSA-N -1 0 537.366 5.422 50 10 KKCARM COc1ccccc1OCCOc1c(Br)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000097958923 553859035 /nfs/dbraw/zinc/85/90/35/553859035.db2.gz AIGJAAXWWUMTCG-ZHZULCJRSA-N -1 0 581.419 5.739 50 10 KKCARM Cc1ccc(C)c(OCCOc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2)c1 ZINC000097958973 553859374 /nfs/dbraw/zinc/85/93/74/553859374.db2.gz QMYNOXOGZYYYAT-XQNSMLJCSA-N -1 0 535.394 6.030 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccccc1F ZINC000097959047 553860013 /nfs/dbraw/zinc/86/00/13/553860013.db2.gz ZGZVTRLQSDOPAA-ZDLGFXPLSA-N -1 0 559.775 6.336 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000097959120 553861086 /nfs/dbraw/zinc/86/10/86/553861086.db2.gz BUVVBJBFSQVFGY-CIAFOILYSA-N -1 0 525.388 6.786 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1C ZINC000097959214 553861726 /nfs/dbraw/zinc/86/17/26/553861726.db2.gz WFXCRGCLCNUHEV-MOSHPQCFSA-N -1 0 541.387 6.275 50 10 KKCARM Cc1cc(OCCOc2cccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)c2)ccc1Cl ZINC000097959223 553861947 /nfs/dbraw/zinc/86/19/47/553861947.db2.gz QSCGWBRLWNPPBJ-JCMHNJIXSA-N -1 0 555.812 6.375 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccccc1 ZINC000097959251 553862093 /nfs/dbraw/zinc/86/20/93/553862093.db2.gz AFUGSJKOTSUBLI-JWGURIENSA-N -1 0 551.393 5.812 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1C ZINC000097959258 553862344 /nfs/dbraw/zinc/86/23/44/553862344.db2.gz VSCNBXAIIQMYCP-STZFKDTASA-N -1 0 555.414 6.665 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccccc1Cl ZINC000097959433 553863632 /nfs/dbraw/zinc/86/36/32/553863632.db2.gz PBXMEZGGZBAQCW-XMHGGMMESA-N -1 0 527.360 5.967 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OCc2ccc(Br)cc2)c(Br)c1 ZINC000097960518 553871876 /nfs/dbraw/zinc/87/18/76/553871876.db2.gz REYUZFLLTJRMCB-ODLFYWEKSA-N -1 0 635.106 7.060 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(Sc4ccc(Cl)cc4)o3)C2=O)cc1 ZINC000097960543 553872302 /nfs/dbraw/zinc/87/23/02/553872302.db2.gz LVEOARJXJGPXKF-YVLHZVERSA-N -1 0 517.788 6.662 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000097960549 553872317 /nfs/dbraw/zinc/87/23/17/553872317.db2.gz BWFPWCOLEBKVDW-LJUMEUDFSA-N -1 0 570.693 7.617 50 10 KKCARM CCOC(=O)COc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl ZINC000097960560 553872658 /nfs/dbraw/zinc/87/26/58/553872658.db2.gz SATUDUAOLKHNDF-VGOFMYFVSA-N -1 0 542.169 5.205 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000097960607 553873056 /nfs/dbraw/zinc/87/30/56/553873056.db2.gz KGKDPBZZKXUPSI-FYJGNVAPSA-N -1 0 553.400 6.131 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000097960609 553873058 /nfs/dbraw/zinc/87/30/58/553873058.db2.gz SIOYQOMWLYKUNM-OVCLIPMQSA-N -1 0 547.770 6.082 50 10 KKCARM CCOc1cc(/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)ccc1OCc1ccccc1Cl ZINC000032694350 553873466 /nfs/dbraw/zinc/87/34/66/553873466.db2.gz ARQAQOFHDAVNPH-PXLXIMEGSA-N -1 0 520.072 6.164 50 10 KKCARM COc1ccccc1N1C(=O)C(=Cc2cc(C)n(-c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)c2C)C(=O)[N-]C1=S ZINC000097960853 553873667 /nfs/dbraw/zinc/87/36/67/553873667.db2.gz BRYFQHZVTMILCC-HKOYGPOVSA-N -1 0 610.761 6.967 50 10 KKCARM CN(C)c1ccc(/C=C2/SC(=S)N(CCCC[C@@H](C(=O)[O-])N3C(=O)/C(=C\c4ccc(N(C)C)cc4)SC3=S)C2=O)cc1 ZINC000033353247 553924078 /nfs/dbraw/zinc/92/40/78/553924078.db2.gz IBYIUSJKOWCIOB-QBMNFXILSA-N -1 0 640.878 5.545 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000033353952 553927952 /nfs/dbraw/zinc/92/79/52/553927952.db2.gz WHEJDCGKPUCPIU-ONUIUJJFSA-N -1 0 673.658 8.029 50 10 KKCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)c1C)CCCC2 ZINC000097968471 553932815 /nfs/dbraw/zinc/93/28/15/553932815.db2.gz IFDLSGKPJQFEER-JCMHNJIXSA-N -1 0 531.634 5.390 50 10 KKCARM COc1c2c(cc(CCN(C)C(=S)NCc3ccccc3)c1C=C1C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C1=O)OCO2 ZINC000097969033 553935813 /nfs/dbraw/zinc/93/58/13/553935813.db2.gz NGLGEKGMXHLJKY-HZHRSRAPSA-N -1 0 607.088 5.133 50 10 KKCARM CCCOc1ccc(CN2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC)c(OCC)c3)C2=O)cc1OC ZINC000033526129 553961708 /nfs/dbraw/zinc/96/17/08/553961708.db2.gz ZSEIXTDRHWSMHY-WQRHYEAKSA-N -1 0 516.978 5.437 50 10 KKCARM CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000033695040 553968501 /nfs/dbraw/zinc/96/85/01/553968501.db2.gz FVAQLVZKJWRMEU-XQNSMLJCSA-N -1 0 521.664 5.784 50 10 KKCARM CCCOc1ccc(CN2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4F)cc3)C2=O)cc1OC ZINC000033793672 553974155 /nfs/dbraw/zinc/97/41/55/553974155.db2.gz XDJWZHSHCSCKOB-HAHDFKILSA-N -1 0 518.541 5.704 50 10 KKCARM CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C/c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1 ZINC000100077644 554205236 /nfs/dbraw/zinc/20/52/36/554205236.db2.gz ZGPUBBVIXNMZPO-SSDVNMTOSA-N -1 0 565.844 7.063 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000100098953 554219514 /nfs/dbraw/zinc/21/95/14/554219514.db2.gz ODFIVKWYKIMEHP-JCMHNJIXSA-N -1 0 565.420 5.280 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(I)cc1 ZINC000100115058 554222886 /nfs/dbraw/zinc/22/28/86/554222886.db2.gz WPCFCLKWEPFNMK-NDENLUEZSA-N -1 0 545.764 5.019 50 10 KKCARM Cc1cc(Br)ccc1N1C(=O)C(=Cc2cccn2-c2ccc(Cl)cc2)C(=O)[N-]C1=S ZINC000036543825 554225186 /nfs/dbraw/zinc/22/51/86/554225186.db2.gz GLZRIXKKASLYMI-PDGQHHTCSA-N -1 0 500.805 5.873 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(Br)cc4)c(Br)c3)C2=O)cc1 ZINC000100137165 554227001 /nfs/dbraw/zinc/22/70/01/554227001.db2.gz IBQVIYWQLGGFJT-UDWIEESQSA-N -1 0 570.237 5.765 50 10 KKCARM CC[C@H](C)c1ccc(OCCOc2c(Cl)cc(/C=C3/C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)cc2OC)cc1 ZINC000100156597 554233139 /nfs/dbraw/zinc/23/31/39/554233139.db2.gz KNBQURAAJIECEH-HBAFHOPNSA-N -1 0 563.050 6.295 50 10 KKCARM CC[C@@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)cc2OC)cc1 ZINC000100156672 554233198 /nfs/dbraw/zinc/23/31/98/554233198.db2.gz ARNLATMNDGMAMW-CQKAXJAZSA-N -1 0 544.604 5.342 50 10 KKCARM O=C([O-])c1cc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C=C2c2ccccc2)ccc1Cl ZINC000100191863 554244784 /nfs/dbraw/zinc/24/47/84/554244784.db2.gz RPMWHHAWBHQDGB-LDADJPATSA-N -1 0 536.798 8.076 50 10 KKCARM COc1ccc(N2C(=O)/C(=C/c3ccc(OCc4cccc5ccccc54)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000100201646 554247000 /nfs/dbraw/zinc/24/70/00/554247000.db2.gz ZLPXLQVYYGBXHP-PCLIKHOPSA-N -1 0 524.598 5.267 50 10 KKCARM CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(C)n(-c3ccc(I)c(C)c3)c2C)C1=O ZINC000100205539 554248009 /nfs/dbraw/zinc/24/80/09/554248009.db2.gz HEKNVDGMDMYZGZ-KGENOOAVSA-N -1 0 553.400 5.236 50 10 KKCARM CCOC(=O)c1c(N=Cc2c(C)[n-]n(-c3ccc(I)cc3)c2=O)sc2c1CCCC2 ZINC000100209374 554248614 /nfs/dbraw/zinc/24/86/14/554248614.db2.gz MAIMFTYGEKUQIW-SFQUDFHCSA-N -1 0 535.407 5.127 50 10 KKCARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000100223502 554252403 /nfs/dbraw/zinc/25/24/03/554252403.db2.gz OMNYSVUSVNRMPZ-WJDWOHSUSA-N -1 0 531.443 5.376 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000100226376 554253339 /nfs/dbraw/zinc/25/33/39/554253339.db2.gz AZMFYYNXVOYKME-MTJSOVHGSA-N -1 0 525.388 5.946 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000100230123 554255826 /nfs/dbraw/zinc/25/58/26/554255826.db2.gz UWZSKCUXVAPDAN-IWIPYMOSSA-N -1 0 593.474 5.897 50 10 KKCARM Cc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000100249224 554262054 /nfs/dbraw/zinc/26/20/54/554262054.db2.gz FKQCDBCHUQGHQM-UHFFFAOYSA-N -1 0 556.043 6.194 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCCOc4ccc(C)c(C)c4)c(OC)c3)C2=O)cc1 ZINC000100270769 554269392 /nfs/dbraw/zinc/26/93/92/554269392.db2.gz XPLLSAYSABHSEG-UCQKPKSFSA-N -1 0 595.446 5.207 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccc(C(C)(C)C)cc1 ZINC000100320318 554304805 /nfs/dbraw/zinc/30/48/05/554304805.db2.gz DPMSDXHIWAUNGL-JLPGSUDCSA-N -1 0 607.501 6.188 50 10 KKCARM O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1CCS(=O)(=O)[O-] ZINC000049670037 554324497 /nfs/dbraw/zinc/32/44/97/554324497.db2.gz BKKZXYQHBNATKO-UQQQWYQISA-N -1 0 577.709 5.207 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(Cl)cc4Cl)c(OC)c3)C2=O)cc1 ZINC000100345200 554329873 /nfs/dbraw/zinc/32/98/73/554329873.db2.gz MHVPUGYIBZNZSJ-RGVLZGJSSA-N -1 0 527.360 5.256 50 10 KKCARM O=C([O-])CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S ZINC000100838950 554486732 /nfs/dbraw/zinc/48/67/32/554486732.db2.gz LRIRBZWSYVSSSL-XYGWBWBKSA-N -1 0 576.099 6.448 50 10 KKCARM O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1[N-]S(=O)(=O)c1ccc(Br)c2nsnc21 ZINC000101058660 554569901 /nfs/dbraw/zinc/56/99/01/554569901.db2.gz YHJBEIMCBDBGHJ-UHFFFAOYSA-N -1 0 602.717 5.923 50 10 KKCARM COc1cc(/C=C2/SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)ccc1OCc1ccccc1Cl ZINC000101124715 554644826 /nfs/dbraw/zinc/64/48/26/554644826.db2.gz WCLCWCLQICBMHH-DZSAKIAFSA-N -1 0 526.035 5.955 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)cc1 ZINC000101129860 554648732 /nfs/dbraw/zinc/64/87/32/554648732.db2.gz HDQYRXUSEMWDPI-BYNJWEBRSA-N -1 0 605.826 8.125 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000101237476 554691989 /nfs/dbraw/zinc/69/19/89/554691989.db2.gz FMINSAPOLNZCHM-FYJGNVAPSA-N -1 0 566.364 5.001 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1ccc(Cl)cc1 ZINC000101409902 554763352 /nfs/dbraw/zinc/76/33/52/554763352.db2.gz VDLRXUISQVNKTD-JCMHNJIXSA-N -1 0 527.404 5.701 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(SCc2ccc(Cl)cc2)o1 ZINC000101488518 554785573 /nfs/dbraw/zinc/78/55/73/554785573.db2.gz INPMULBRWHYMEV-WQRHYEAKSA-N -1 0 517.788 5.654 50 10 KKCARM O=C([O-])c1cccc(N2C(=O)/C(=C\c3cc([N+](=O)[O-])ccc3OCCOc3ccccc3)SC2=S)c1 ZINC000101496688 554786981 /nfs/dbraw/zinc/78/69/81/554786981.db2.gz YWFKJZSPWHCNKZ-PXLXIMEGSA-N -1 0 522.560 5.157 50 10 KKCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)c1 ZINC000101938582 554852193 /nfs/dbraw/zinc/85/21/93/554852193.db2.gz KGFDWRDQTYASNX-YBEGLDIGSA-N -1 0 548.271 5.630 50 10 KKCARM CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c([O-])c(Br)c2O)N3)C1 ZINC000102088510 554877016 /nfs/dbraw/zinc/87/70/16/554877016.db2.gz KSGJPHCSDGFVTG-DYBLOJMWSA-N -1 0 544.309 6.654 50 10 KKCARM COc1ccc(C(=O)[C@H]2[C@H](c3cc(Br)ccc3O)C3(C(=O)c4ccccc4C3=O)[C@H]3c4ccccc4C=NN23)cc1 ZINC000102630449 554989353 /nfs/dbraw/zinc/98/93/53/554989353.db2.gz MNIUKVOKVGMRGA-PKZQBKLLSA-N -1 0 607.460 5.968 50 10 KKCARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000102974974 555184664 /nfs/dbraw/zinc/18/46/64/555184664.db2.gz NDTWMWUGHOPBCB-ARVYSTCASA-N -1 0 514.010 6.878 50 10 KKCARM CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000103128734 555296987 /nfs/dbraw/zinc/29/69/87/555296987.db2.gz IHGNAJGCHBZDST-TYEXHSTGSA-N -1 0 507.635 5.756 50 10 KKCARM CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000103128731 555296993 /nfs/dbraw/zinc/29/69/93/555296993.db2.gz IHGNAJGCHBZDST-RBLCMCIGSA-N -1 0 507.635 5.756 50 10 KKCARM COc1cc(N2Cc3ccccc3C2)ccc1/C=C1\C(=O)[N-]C(=S)N(c2cc(Cl)cc(Cl)c2)C1=O ZINC000103555400 555445847 /nfs/dbraw/zinc/44/58/47/555445847.db2.gz GAGPGYWQNVINQG-GZIVZEMBSA-N -1 0 524.429 5.354 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1c(Cl)cccc1Cl ZINC000103680115 555462253 /nfs/dbraw/zinc/46/22/53/555462253.db2.gz JNVQSCMLLNGKRJ-BOPFTXTBSA-N -1 0 562.247 6.195 50 10 KKCARM COC(=O)C[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108448499 571424212 /nfs/dbraw/zinc/42/42/12/571424212.db2.gz FYYULDKXGGMKEA-LJQANCHMSA-N -1 0 560.643 6.572 50 10 biogenic KKCARM COC(=O)C[C@@H](c1cccc(OCc2ccc(C(C)C)cc2)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108448918 571424539 /nfs/dbraw/zinc/42/45/39/571424539.db2.gz JRTWIOJTCRAXDT-SANMLTNESA-N -1 0 580.633 6.974 50 10 biogenic KKCARM COC(=O)C[C@H](c1cccc(OCc2ccc(C(C)C)cc2)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108448915 571424567 /nfs/dbraw/zinc/42/45/67/571424567.db2.gz JRTWIOJTCRAXDT-AREMUKBSSA-N -1 0 580.633 6.974 50 10 biogenic KKCARM CC(C)(C)c1cc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc(C(C)(C)C)c1O ZINC000108450533 571425378 /nfs/dbraw/zinc/42/53/78/571425378.db2.gz SLUFWZNJHDLUDB-INIZCTEOSA-N -1 0 560.599 6.024 50 10 biogenic KKCARM COc1cccc([C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)c1OCCc1ccc2c(c1)CCO2 ZINC000108451044 571425472 /nfs/dbraw/zinc/42/54/72/571425472.db2.gz COMWOMMKCWRXQY-QHCPKHFHSA-N -1 0 592.600 5.877 50 10 biogenic KKCARM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)SC1=S ZINC000108720572 571426417 /nfs/dbraw/zinc/42/64/17/571426417.db2.gz DKUPVPZBRAEKPM-APSNUPSMSA-N -1 0 533.252 5.621 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(I)c1OCc1cccc2ccccc21 ZINC000150346143 571460361 /nfs/dbraw/zinc/46/03/61/571460361.db2.gz XMQDAFJAXBMILY-UDWIEESQSA-N -1 0 689.358 7.170 50 10 KKCARM CC(C)(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(I)cc4)c(Br)c3)C2=O)cc1 ZINC000150378231 571466612 /nfs/dbraw/zinc/46/66/12/571466612.db2.gz WSWGUKIWUWKEJN-HMAPJEAMSA-N -1 0 659.318 6.597 50 10 KKCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OCc4ccccc4)c(I)c3)C2=O)c1 ZINC000150384471 571468328 /nfs/dbraw/zinc/46/83/28/571468328.db2.gz GPCXCCHFRVTSFJ-RGVLZGJSSA-N -1 0 678.264 5.758 50 10 KKCARM O=C([O-])[C@H](CCCCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S)N1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S ZINC000150431360 571493517 /nfs/dbraw/zinc/49/35/17/571493517.db2.gz ABYZQUGMQCZIBR-OSEUCEATSA-N -1 0 644.734 5.229 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)SC1=S ZINC000150491022 571517255 /nfs/dbraw/zinc/51/72/55/571517255.db2.gz KUTDMRBHSROZAM-RQZHXJHFSA-N -1 0 647.741 6.858 50 10 KKCARM CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000252427846 572260488 /nfs/dbraw/zinc/26/04/88/572260488.db2.gz IHGNAJGCHBZDST-HHHXNRCGSA-N -1 0 507.635 5.756 50 10 KKCARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000252596069 572267018 /nfs/dbraw/zinc/26/70/18/572267018.db2.gz CGOJDALDULVQPR-HXUWFJFHSA-N -1 0 505.991 5.136 50 10 KKCARM CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(OC)cc3)c2)c(C(C)(C)CC)c1 ZINC000254520502 572302929 /nfs/dbraw/zinc/30/29/29/572302929.db2.gz GKFRFXGNFWGAEB-PGUFJCEWSA-N -1 0 806.191 10.291 50 10 KKCARM Cc1ccc(N=Nc2ccc(C)cc2NC(=O)c2c(Br)c(Br)c(Br)c(Br)c2C(=O)[O-])cc1 ZINC000254634535 572303208 /nfs/dbraw/zinc/30/32/08/572303208.db2.gz VTBCQRKTLUHUST-UHFFFAOYSA-N -1 0 688.996 8.719 50 10 KKCARM CCC(=C\c1sc2ccc(OC)cc2[n+]1CCC(=O)[O-])/C=C1\Sc2ccc(OC)cc2N1CCC(=O)[O-] ZINC000197207249 1071214176 /nfs/dbraw/zinc/21/41/76/1071214176.db2.gz RVEIQCMAQZTVPF-UHFFFAOYSA-O -1 0 541.671 5.403 50 10 KKCARM O=C1C[C@@H](c2ccc(OCCc3ccc4c(c3)CCO4)cc2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000217786739 1071292666 /nfs/dbraw/zinc/29/26/66/1071292666.db2.gz LBMMFSKGSSXHGA-QFIPXVFZSA-N -1 0 594.572 5.280 50 10 biogenic KKCARM COc1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000015723803 1072897077 /nfs/dbraw/zinc/89/70/77/1072897077.db2.gz NRGZCPBGNABZAB-LICLKQGHSA-N -1 0 512.272 5.133 50 10 KKCARM CCN(CC)c1ccc([C@@H]2CC(c3c(=O)[nH]c4ccc(Br)cc4c3-c3ccccc3)=NN2C(=O)CCC(=O)[O-])cc1 ZINC000102766616 193922961 /nfs/dbraw/zinc/92/29/61/193922961.db2.gz ITZUWZBTMBDHRU-MHZLTWQESA-N -1 0 615.528 6.346 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000000640743 551506862 /nfs/dbraw/zinc/50/68/62/551506862.db2.gz RGVUGEHUZAOZNY-FYJGNVAPSA-N -1 0 507.384 5.197 50 10 KKCARM O=C(Nc1cc(Cl)ccc1Cl)c1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000000652746 551512997 /nfs/dbraw/zinc/51/29/97/551512997.db2.gz IFOPAICGNIQZJM-UHFFFAOYSA-N -1 0 513.815 5.705 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(I)cc1 ZINC000000653720 551513087 /nfs/dbraw/zinc/51/30/87/551513087.db2.gz RGRPUDDIUSWJGL-UDWIEESQSA-N -1 0 561.832 5.183 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000000980532 551591803 /nfs/dbraw/zinc/59/18/03/551591803.db2.gz MWIFYLCDJXIOBW-CXUHLZMHSA-N -1 0 537.819 5.817 50 10 KKCARM COc1cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4)c(OC)c3)C2=O)c(OC)cc1Cl ZINC000001197856 551623053 /nfs/dbraw/zinc/62/30/53/551623053.db2.gz NDWNLZAHOHUNKC-WOJGMQOQSA-N -1 0 522.941 5.452 50 10 KKCARM CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Br)c2[O-])N3)C1 ZINC000002062243 551743429 /nfs/dbraw/zinc/74/34/29/551743429.db2.gz UPYGXEQPDWITFU-VVVCHXIZSA-N -1 0 514.283 5.984 50 10 KKCARM COc1c(Br)cc([C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c([O-])c1Br ZINC000002068772 551746470 /nfs/dbraw/zinc/74/64/70/551746470.db2.gz XZMPRDGKFVNJBM-INIZCTEOSA-N -1 0 526.210 5.003 50 10 KKCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)C1=Cc1cn(Cc2ccc3ccccc3c2)c2ccccc12 ZINC000002076386 551750206 /nfs/dbraw/zinc/75/02/06/551750206.db2.gz CMUBDKNVLOHGSH-HAHDFKILSA-N -1 0 556.474 7.821 50 10 KKCARM CCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C(F)(F)F)ccc1OCC(=O)Nc1ccccc1OC ZINC000002159895 551780542 /nfs/dbraw/zinc/78/05/42/551780542.db2.gz QCHWWHMDMUGQOF-MOSHPQCFSA-N -1 0 583.519 5.158 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1 ZINC000002180213 551785008 /nfs/dbraw/zinc/78/50/08/551785008.db2.gz UOFMAIMRJCGWTQ-RQZCQDPDSA-N -1 0 595.220 5.647 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccccc4C)c4ccccc34)C2=O)cc1Cl ZINC000002224751 551796697 /nfs/dbraw/zinc/79/66/97/551796697.db2.gz MVNRBZRZVCHELX-JLPGSUDCSA-N -1 0 528.008 6.047 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccccc2[N+](=O)[O-])c2ccccc12 ZINC000002244408 551799355 /nfs/dbraw/zinc/79/93/55/551799355.db2.gz LMKFBTKGGPJHOS-BKUYFWCQSA-N -1 0 500.898 5.758 50 10 KKCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1C ZINC000002308800 551808982 /nfs/dbraw/zinc/80/89/82/551808982.db2.gz CEIFHCBXNOLUCS-JCMHNJIXSA-N -1 0 507.637 5.312 50 10 KKCARM Cc1cc(C)cc(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000002223715 552081724 /nfs/dbraw/zinc/08/17/24/552081724.db2.gz HDSFDGPIKAAZQT-ONUIUJJFSA-N -1 0 511.553 5.533 50 10 KKCARM Cc1ccc(N2C(=O)C(=Cc3ccc4c(c3)CCN4Cc3ccccc3Cl)C(=O)[N-]C2=S)cc1C ZINC000002403961 552112003 /nfs/dbraw/zinc/11/20/03/552112003.db2.gz AOQSMAUXOYZGLG-HZHRSRAPSA-N -1 0 502.039 6.191 50 10 KKCARM O=C1c2cc(Br)ccc2N[C@H](c2cc(Br)cc(Br)c2[O-])N1c1cccc(F)c1 ZINC000002747537 552174487 /nfs/dbraw/zinc/17/44/87/552174487.db2.gz HYTLKMXQLSOABE-IBGZPJMESA-N -1 0 571.038 6.590 50 10 KKCARM CCOc1cccc(N2C(=O)C(=Cc3cc(Br)c(Sc4ccc(Cl)cc4)o3)C(=O)[N-]C2=S)c1 ZINC000002783027 552188920 /nfs/dbraw/zinc/18/89/20/552188920.db2.gz GPAKOWGPJQNVAS-WOJGMQOQSA-N -1 0 563.882 6.917 50 10 KKCARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)c2cc(C)n(-c3ccccc3)c2C)c1 ZINC000003390299 552379206 /nfs/dbraw/zinc/37/92/06/552379206.db2.gz ZOUCXHAWVJREMO-FQEVSTJZSA-N -1 0 567.063 5.985 50 10 KKCARM COc1ccc(N2CCN(c3cc(Nc4cccc(C(=O)[O-])c4)c4c5c3noc5-c3ccccc3C4=O)CC2)cc1 ZINC000003742039 552413534 /nfs/dbraw/zinc/41/35/34/552413534.db2.gz XHEYNUVVVPSAJA-UHFFFAOYSA-N -1 0 546.583 5.816 50 10 KKCARM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2Oc2ccc(C(C)(C)C)cc2)C(=O)c2ccccc2C3=O)cc1 ZINC000003876261 552421697 /nfs/dbraw/zinc/42/16/97/552421697.db2.gz XUSBUMPDUPZBCD-UHFFFAOYSA-N -1 0 525.626 6.661 50 10 KKCARM Cc1c(CNC(=O)c2ccccc2)c(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1CNC(=O)c1ccccc1 ZINC000004016156 552427290 /nfs/dbraw/zinc/42/72/90/552427290.db2.gz LHFQDBPFCQFABK-UHFFFAOYSA-N -1 0 702.789 5.820 50 10 KKCARM COc1cc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000004136159 552442409 /nfs/dbraw/zinc/44/24/09/552442409.db2.gz LUYFASFFIVFGLF-STZFKDTASA-N -1 0 506.045 5.774 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000004209045 552449281 /nfs/dbraw/zinc/44/92/81/552449281.db2.gz DTDSQYZREPAMAY-AWQFTUOYSA-N -1 0 651.284 7.309 50 10 KKCARM CCC(/C=C1/Sc2ccc3ccccc3c2N1CCCS(=O)(=O)[O-])=C/c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-] ZINC000004551969 552466175 /nfs/dbraw/zinc/46/61/75/552466175.db2.gz LJJASSFOPDYCPC-UHFFFAOYSA-O -1 0 681.903 7.298 50 10 KKCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1O ZINC000006142943 552544508 /nfs/dbraw/zinc/54/45/08/552544508.db2.gz VOIXRUSNBUGMIJ-HSZRJFAPSA-N -1 0 545.535 5.666 50 10 KKCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O ZINC000006214586 552570658 /nfs/dbraw/zinc/57/06/58/552570658.db2.gz HZZFRVCNZJGCBV-LJQANCHMSA-N -1 0 529.920 5.166 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000008436999 553031070 /nfs/dbraw/zinc/03/10/70/553031070.db2.gz NSHQJIARFLDTCL-MTDXEUNCSA-N -1 0 622.816 7.043 50 10 KKCARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(C)n(-c4ccc(C(=O)[O-])cc4)c3C)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000008451421 553060999 /nfs/dbraw/zinc/06/09/99/553060999.db2.gz USCSOQWYYAMWJP-POKSHJSXSA-N -1 0 621.690 5.180 50 10 KKCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(C(C)(C)C)cc4)C3=O)c1C)CCCC2 ZINC000008712080 553126206 /nfs/dbraw/zinc/12/62/06/553126206.db2.gz VAVJPIABUCQYHU-ULJHMMPZSA-N -1 0 573.715 6.175 50 10 KKCARM CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4Cl)c4ccccc34)C2=O)cc1 ZINC000008744558 553134217 /nfs/dbraw/zinc/13/42/17/553134217.db2.gz CHCBKVKAMQAIBB-PTFSYIGCSA-N -1 0 512.009 7.363 50 10 KKCARM O=C([O-])c1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C=C2c2ccccc2)c1 ZINC000008854110 553166750 /nfs/dbraw/zinc/16/67/50/553166750.db2.gz SFRXZYPOLCFMPT-LTGZKZEYSA-N -1 0 512.359 6.879 50 10 KKCARM CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4ccc(OCC)cc4)C3=O)c2C)cc1 ZINC000008914175 553185757 /nfs/dbraw/zinc/18/57/57/553185757.db2.gz FMVJSKWPUMDJCZ-LFVJCYFKSA-N -1 0 517.607 5.341 50 10 KKCARM CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000008914880 553186073 /nfs/dbraw/zinc/18/60/73/553186073.db2.gz FVAQLVZKJWRMEU-KQWNVCNZSA-N -1 0 521.664 5.784 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccc(C)cc4)c4ccccc34)C2=O)cc1 ZINC000008915094 553186115 /nfs/dbraw/zinc/18/61/15/553186115.db2.gz SMIFZZYBCIWNLO-ZXVVBBHZSA-N -1 0 507.590 5.852 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000008927729 553192133 /nfs/dbraw/zinc/19/21/33/553192133.db2.gz PVENTLGKGMUWOD-LPYMAVHISA-N -1 0 500.898 5.122 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)C2=O)cc1 ZINC000008997687 553197907 /nfs/dbraw/zinc/19/79/07/553197907.db2.gz UNFWYLQMFOXJQK-HYARGMPZSA-N -1 0 518.400 7.066 50 10 KKCARM CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4cccc(C)c4)c4ccccc34)C2=O)cc1 ZINC000009075975 553207441 /nfs/dbraw/zinc/20/74/41/553207441.db2.gz NHSYQJXQYKDROL-DCLYXHRQSA-N -1 0 521.617 6.209 50 10 KKCARM CCCCCCOc1ccc(OCCOc2ccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)cc2)cc1 ZINC000009113080 553210611 /nfs/dbraw/zinc/21/06/11/553210611.db2.gz BHNHBGPJKRFPTK-XAYXJRQQSA-N -1 0 500.595 5.565 50 10 KKCARM CC(C)(C)c1ccc(OCCCn2cc(/C=C3\C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000013552841 553470840 /nfs/dbraw/zinc/47/08/40/553470840.db2.gz RCXNLKCNVZCBHP-NLRVBDNBSA-N -1 0 525.605 5.663 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCc1c(Cl)cccc1Cl ZINC000013892746 553494205 /nfs/dbraw/zinc/49/42/05/553494205.db2.gz RERDDHCUIJCRKX-BOPFTXTBSA-N -1 0 517.796 6.086 50 10 KKCARM COc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)c(Br)cc1OCC(=O)[O-] ZINC000013914706 553495536 /nfs/dbraw/zinc/49/55/36/553495536.db2.gz BRCSPOXLQVDZCJ-ACAGNQJTSA-N -1 0 514.159 5.034 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCCOc3ccc(C(C)(C)C)cc3)C2=O)cc1 ZINC000013940310 553496197 /nfs/dbraw/zinc/49/61/97/553496197.db2.gz VRIWDPCNOIOYJY-NCELDCMTSA-N -1 0 514.578 5.117 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCOc1c(C)cccc1C ZINC000013941961 553496675 /nfs/dbraw/zinc/49/66/75/553496675.db2.gz NYYYVEMEXCWWOD-JCMHNJIXSA-N -1 0 506.986 5.275 50 10 KKCARM CCOc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)ccc1OCc1ccccc1F ZINC000015011972 553525440 /nfs/dbraw/zinc/52/54/40/553525440.db2.gz ZICMOKRBZHCPDH-YDZHTSKRSA-N -1 0 509.580 5.907 50 10 KKCARM CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1 ZINC000016713589 553575205 /nfs/dbraw/zinc/57/52/05/553575205.db2.gz GDZCJMRJRNOSDL-QJOMJCCJSA-N -1 0 521.664 5.784 50 10 KKCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000016973666 553585768 /nfs/dbraw/zinc/58/57/68/553585768.db2.gz YLGAHUGFPWHMJL-WGOQTCKBSA-N -1 0 527.577 5.227 50 10 KKCARM CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4ccc(OCC)cc4)C3=O)c2C)cc1 ZINC000020176495 553602495 /nfs/dbraw/zinc/60/24/95/553602495.db2.gz FMVJSKWPUMDJCZ-JLPGSUDCSA-N -1 0 517.607 5.341 50 10 KKCARM CCN1C(=O)/C(=C/C=C2/Sc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)[O-])SC1=S ZINC000018173697 553607191 /nfs/dbraw/zinc/60/71/91/553607191.db2.gz DVQZEYYQYBFAOR-WELBJSHPSA-N -1 0 518.707 5.149 50 10 KKCARM COc1ccc([C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1OCC(C)C ZINC000096116254 553726882 /nfs/dbraw/zinc/72/68/82/553726882.db2.gz PTXNBJSMSWJGIO-SFHVURJKSA-N -1 0 502.519 5.356 50 10 biogenic KKCARM COc1ccc(N2CCN([C@@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3ccc(Cl)cc3)CC2)cc1 ZINC000022851989 553760925 /nfs/dbraw/zinc/76/09/25/553760925.db2.gz XMLQGTODVPVSTN-JOCHJYFZSA-N -1 0 522.030 5.330 50 10 KKCARM CCOC(=O)c1ccc(N2N=C(C)/C(=C/c3ccc(-c4ccc(Br)cc4C(=O)[O-])o3)C2=O)cc1 ZINC000097944966 553770627 /nfs/dbraw/zinc/77/06/27/553770627.db2.gz LUJIGIVHZMCUIM-MOSHPQCFSA-N -1 0 523.339 5.390 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1Cl ZINC000097946555 553780285 /nfs/dbraw/zinc/78/02/85/553780285.db2.gz WIZFUAHGIORRKH-ULJHMMPZSA-N -1 0 570.136 6.828 50 10 KKCARM O=C([O-])CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3Cl)c2)SC1=S ZINC000097947248 553784956 /nfs/dbraw/zinc/78/49/56/553784956.db2.gz XTUGIRVBVYLHCD-XYGWBWBKSA-N -1 0 576.099 6.448 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000097957819 553848829 /nfs/dbraw/zinc/84/88/29/553848829.db2.gz WIXLBWMAZALKKN-JLPGSUDCSA-N -1 0 534.996 6.320 50 10 KKCARM COc1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2OC)cc1 ZINC000097957887 553849461 /nfs/dbraw/zinc/84/94/61/553849461.db2.gz RCLSYUNMAXDMDQ-PXLXIMEGSA-N -1 0 567.392 5.431 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccc(OC)cc1 ZINC000097957943 553849784 /nfs/dbraw/zinc/84/97/84/553849784.db2.gz BKKRLTYVDZQULY-HYARGMPZSA-N -1 0 615.864 6.474 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000097958015 553850551 /nfs/dbraw/zinc/85/05/51/553850551.db2.gz FPRYYDMGOBFZPN-OYKKKHCWSA-N -1 0 605.872 7.740 50 10 KKCARM CC(=Nc1ccccc1-c1ccccc1)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000097958133 553851417 /nfs/dbraw/zinc/85/14/17/553851417.db2.gz KBRLZTKNZBVXKK-BRPDVVIDSA-N -1 0 567.139 8.498 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc([C@H](C)CC)cc1 ZINC000097958469 553854823 /nfs/dbraw/zinc/85/48/23/553854823.db2.gz HAZYXJNZJFCQGP-CQKAXJAZSA-N -1 0 607.501 7.326 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1cccc(C)c1 ZINC000097958838 553858060 /nfs/dbraw/zinc/85/80/60/553858060.db2.gz CSURWIHFPYDSMC-CIAFOILYSA-N -1 0 569.839 6.895 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccccc1C ZINC000097958859 553858318 /nfs/dbraw/zinc/85/83/18/553858318.db2.gz AEPVLMJFXYTGPR-JAIQZWGSSA-N -1 0 555.812 6.505 50 10 KKCARM COc1ccccc1OCCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000097958940 553859016 /nfs/dbraw/zinc/85/90/16/553859016.db2.gz JJHCKNHGCMLUGS-HKWRFOASSA-N -1 0 567.392 5.431 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000097958926 553859048 /nfs/dbraw/zinc/85/90/48/553859048.db2.gz BBORBKJQBUWEQW-KQWNVCNZSA-N -1 0 565.420 6.121 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000097958965 553859390 /nfs/dbraw/zinc/85/93/90/553859390.db2.gz NADQYLWBDWNSSI-XKZIYDEJSA-N -1 0 599.865 6.692 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCOc1cc(C)cc(C)c1 ZINC000097959015 553859739 /nfs/dbraw/zinc/85/97/39/553859739.db2.gz DAYOBYKNKWZUGS-HZHRSRAPSA-N -1 0 551.437 5.384 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccccc1OC ZINC000097959027 553859991 /nfs/dbraw/zinc/85/99/91/553859991.db2.gz AGZQBJHFVVDZHG-PGMHBOJBSA-N -1 0 581.419 5.821 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCCOc1ccc(Cl)cc1 ZINC000097959137 553861147 /nfs/dbraw/zinc/86/11/47/553861147.db2.gz RBCVAHHLWGLEOQ-PXLXIMEGSA-N -1 0 585.838 6.466 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1ccc(OC)cc1 ZINC000097959217 553861720 /nfs/dbraw/zinc/86/17/20/553861720.db2.gz MUNSGIDWTYGYEY-HYARGMPZSA-N -1 0 615.864 6.474 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000097959222 553861981 /nfs/dbraw/zinc/86/19/81/553861981.db2.gz UKWMGCKUPOVXCI-MOSHPQCFSA-N -1 0 571.811 6.076 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1C ZINC000097959233 553862070 /nfs/dbraw/zinc/86/20/70/553862070.db2.gz DJTPBVSGXFLSAF-STZFKDTASA-N -1 0 599.865 6.774 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000097959464 553863948 /nfs/dbraw/zinc/86/39/48/553863948.db2.gz JFRDFMJMWPVWIJ-MOSHPQCFSA-N -1 0 616.262 6.185 50 10 KKCARM O=C1N=C(Nc2cccc(Br)c2)SC1=Cc1cc(Br)c([O-])c(I)c1 ZINC000097960408 553871286 /nfs/dbraw/zinc/87/12/86/553871286.db2.gz MHBADCSWYVNOOM-MLPAPPSSSA-N -1 0 580.039 5.604 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(I)c1OCc1ccc2ccccc2c1 ZINC000097960528 553871985 /nfs/dbraw/zinc/87/19/85/553871985.db2.gz VVDJBTIXDCFKMS-OYKKKHCWSA-N -1 0 711.350 8.000 50 10 KKCARM CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(Br)c(Sc3ccc(Cl)cc3)o2)C1=O ZINC000097960546 553872283 /nfs/dbraw/zinc/87/22/83/553872283.db2.gz HNBANFFCKHJOHK-BOPFTXTBSA-N -1 0 531.815 6.916 50 10 KKCARM Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(Br)c(Sc3ccc(Cl)cc3)o2)C1=O ZINC000097960545 553872294 /nfs/dbraw/zinc/87/22/94/553872294.db2.gz CHGKNMCAOASUBQ-YBEGLDIGSA-N -1 0 517.788 6.662 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=Cc1ccc(Sc2ccc(Cl)cc2)o1 ZINC000097960602 553873044 /nfs/dbraw/zinc/87/30/44/553873044.db2.gz CFTQTGVBCFQBIH-WGARJPEWSA-N -1 0 559.087 8.059 50 10 KKCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)C1=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000097960904 553874061 /nfs/dbraw/zinc/87/40/61/553874061.db2.gz NRRYJTQVCSJVKG-JYRVWZFOSA-N -1 0 588.719 7.825 50 10 KKCARM Cc1cc(C)cc(N2C(=O)C(=Cc3cc(Br)c(Sc4ccc(Cl)cc4)o3)C(=O)[N-]C2=S)c1 ZINC000097960906 553874077 /nfs/dbraw/zinc/87/40/77/553874077.db2.gz IBCKZZFLAPKVQK-ZDLGFXPLSA-N -1 0 547.883 7.135 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000097960932 553874368 /nfs/dbraw/zinc/87/43/68/553874368.db2.gz GUPRRKBCNKQXCQ-NDENLUEZSA-N -1 0 620.310 6.441 50 10 KKCARM COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4sc5c(c4C(=O)Nc4ccccc4)CCCC5)c3C)C(=O)[N-]C2=S)cc1 ZINC000097960947 553874412 /nfs/dbraw/zinc/87/44/12/553874412.db2.gz BJAIPEQLEKQION-ITYLOYPMSA-N -1 0 610.761 6.967 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000097965380 553904165 /nfs/dbraw/zinc/90/41/65/553904165.db2.gz SYLPYEKJSSSLQI-CPNJWEJPSA-N -1 0 521.429 6.621 50 10 KKCARM CC[C@@H](C)c1ccc(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000097966938 553912331 /nfs/dbraw/zinc/91/23/31/553912331.db2.gz WRXQERFQNLYBML-XAUWAZNKSA-N -1 0 539.607 6.634 50 10 KKCARM CC[C@H](C)c1ccc(OCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)cc1 ZINC000097967171 553914786 /nfs/dbraw/zinc/91/47/86/553914786.db2.gz XLLIGYYTMPVBMT-UHSZJLINSA-N -1 0 542.035 7.394 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000097968119 553927984 /nfs/dbraw/zinc/92/79/84/553927984.db2.gz SYLPYEKJSSSLQI-UYRXBGFRSA-N -1 0 521.429 6.621 50 10 KKCARM O=C(c1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc2nsnc21)N(CCOc1ccccc1)C1CCCCC1 ZINC000033354347 553929175 /nfs/dbraw/zinc/92/91/75/553929175.db2.gz RNMGXXDOQHJJJN-UHFFFAOYSA-N -1 0 571.124 5.999 50 10 KKCARM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)ccc1Cl ZINC000033354767 553931273 /nfs/dbraw/zinc/93/12/73/553931273.db2.gz WLCRZVDRPJDLCN-KYGWZODQSA-N -1 0 567.093 7.011 50 10 KKCARM COc1cc(N2C(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C(=O)[N-]C2=S)cc(OC)c1OC ZINC000097970988 553960244 /nfs/dbraw/zinc/96/02/44/553960244.db2.gz GHCHAANXZNLLGE-XKZIYDEJSA-N -1 0 527.602 5.387 50 10 KKCARM COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971896 553963882 /nfs/dbraw/zinc/96/38/82/553963882.db2.gz XEWFAMJXWNYOEP-HSZRJFAPSA-N -1 0 614.603 5.313 50 10 biogenic KKCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cc(Cl)cc(Cl)c1OCc1c(Cl)cccc1Cl ZINC000033716766 553969779 /nfs/dbraw/zinc/96/97/79/553969779.db2.gz CCNLGRNFUMNMJE-YBEGLDIGSA-N -1 0 508.188 6.341 50 10 KKCARM Cc1ccc(OCCCOc2ccc(Br)cc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000033717576 553970139 /nfs/dbraw/zinc/97/01/39/553970139.db2.gz BCMDOCDXSOVGHT-QJOMJCCJSA-N -1 0 507.384 5.067 50 10 KKCARM COC(=O)[C@@H](Cc1ccccc1)NCc1c([O-])ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc21 ZINC000035361944 554044734 /nfs/dbraw/zinc/04/47/34/554044734.db2.gz BYNAXLFJPJCJAK-HXUWFJFHSA-N -1 0 513.468 5.184 50 10 biogenic KKCARM CC(=Nc1ccc(Oc2ccc(Br)cc2)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000100095086 554215573 /nfs/dbraw/zinc/21/55/73/554215573.db2.gz JEUSYUNDKOOLSV-STZFKDTASA-N -1 0 573.394 7.502 50 10 KKCARM Cc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1ncc(Br)cc1Br ZINC000100149023 554230945 /nfs/dbraw/zinc/23/09/45/554230945.db2.gz CDPRCQAMACIISL-UXBLZVDNSA-N -1 0 539.442 6.285 50 10 KKCARM CC[C@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)cc2OC)cc1 ZINC000100156678 554233160 /nfs/dbraw/zinc/23/31/60/554233160.db2.gz ARNLATMNDGMAMW-XGDNCFSYSA-N -1 0 544.604 5.342 50 10 KKCARM CCOc1ccc(NN=C2C=CC(=O)C(C=C3C(=O)[N-]N(c4ccc(Br)cc4)C3=O)=C2)cc1 ZINC000100164976 554236220 /nfs/dbraw/zinc/23/62/20/554236220.db2.gz ALQQLUVFQVXWIM-PZXAXVQPSA-N -1 0 507.344 5.430 50 10 KKCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(Br)cc4)c(Br)c3)C2=O)c1 ZINC000100192564 554245136 /nfs/dbraw/zinc/24/51/36/554245136.db2.gz XRRRZQCCNAAIEK-CIAFOILYSA-N -1 0 584.264 6.074 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000100224129 554252373 /nfs/dbraw/zinc/25/23/73/554252373.db2.gz BDEYDYFQHWWUAC-HMAPJEAMSA-N -1 0 557.563 5.160 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000100230141 554255699 /nfs/dbraw/zinc/25/56/99/554255699.db2.gz BIXPAAPRYQGFED-JCMHNJIXSA-N -1 0 565.420 5.280 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000100230322 554256225 /nfs/dbraw/zinc/25/62/25/554256225.db2.gz XUTZFCGUOMIBHZ-IWIPYMOSSA-N -1 0 609.473 5.597 50 10 KKCARM CCOc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)c(Br)cc1OCc1ccccc1 ZINC000100230623 554256369 /nfs/dbraw/zinc/25/63/69/554256369.db2.gz CAHNNXGLEKEAQF-LPYMAVHISA-N -1 0 535.394 5.931 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000100270501 554269203 /nfs/dbraw/zinc/26/92/03/554269203.db2.gz ZMTAPQYDHUHGOD-UCQKPKSFSA-N -1 0 579.447 5.507 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCCOc4ccc(C(C)(C)C)cc4)c(OC)c3)C2=O)cc1 ZINC000100270720 554269408 /nfs/dbraw/zinc/26/94/08/554269408.db2.gz WCOXRCOQGCHIGK-BWAHOGKJSA-N -1 0 544.604 5.126 50 10 KKCARM CCCCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)N(c4cccc(C(=O)[O-])c4)N=C3C)o2)ccc1Cl ZINC000038785004 554277882 /nfs/dbraw/zinc/27/78/82/554277882.db2.gz BFFAIQRUDHYDOM-RCCKNPSSSA-N -1 0 506.942 6.061 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1cccc2ccccc21 ZINC000100320989 554305126 /nfs/dbraw/zinc/30/51/26/554305126.db2.gz IZAMBKTYHGCELT-QRVIBDJDSA-N -1 0 607.913 6.675 50 10 KKCARM CCc1cc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c([C@@H](c2ccccc2)N2CCN(C)CC2)c1[O-] ZINC000100739614 554462555 /nfs/dbraw/zinc/46/25/55/554462555.db2.gz KFNLGKMSQIAJTK-HHHXNRCGSA-N -1 0 604.629 6.395 50 10 KKCARM O=C([O-])CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S ZINC000100838482 554485997 /nfs/dbraw/zinc/48/59/97/554485997.db2.gz JECVDRCZGBGJCV-ONUIUJJFSA-N -1 0 573.671 6.323 50 10 KKCARM O=C([O-])CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S ZINC000100838534 554486159 /nfs/dbraw/zinc/48/61/59/554486159.db2.gz OHNVRVAJHDOLQR-XYGWBWBKSA-N -1 0 559.644 5.933 50 10 KKCARM CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c(C)c1 ZINC000100840485 554489096 /nfs/dbraw/zinc/48/90/96/554489096.db2.gz LOUPJNCCZHYKGA-XHPQRKPJSA-N -1 0 563.745 6.873 50 10 KKCARM CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1 ZINC000100840481 554489116 /nfs/dbraw/zinc/48/91/16/554489116.db2.gz PMCQWMGVPZZGBY-MEFGMAGPSA-N -1 0 577.772 7.345 50 10 KKCARM COc1cc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)ccc1OCc1ccccc1Cl ZINC000100856615 554493398 /nfs/dbraw/zinc/49/33/98/554493398.db2.gz WCLCWCLQICBMHH-XUKJQLKWSA-N -1 0 526.035 5.955 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1F ZINC000100871105 554498370 /nfs/dbraw/zinc/49/83/70/554498370.db2.gz SGRKVYBCUWBCFL-JCMHNJIXSA-N -1 0 525.627 5.533 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S ZINC000100872011 554500242 /nfs/dbraw/zinc/50/02/42/554500242.db2.gz HGFYCRYZVAVVNG-RQZHXJHFSA-N -1 0 614.189 6.492 50 10 KKCARM Cc1cc(C)cc(OCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)c1 ZINC000100987887 554548902 /nfs/dbraw/zinc/54/89/02/554548902.db2.gz OMASWJKLOIZILH-MYYYXRDXSA-N -1 0 528.008 5.965 50 10 KKCARM CC(=Nc1cc(Cl)ccc1Oc1ccccc1)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000101495380 554786891 /nfs/dbraw/zinc/78/68/91/554786891.db2.gz PBGQRAGSBNSKFW-CEUNXORHSA-N -1 0 617.583 9.276 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000101729534 554833155 /nfs/dbraw/zinc/83/31/55/554833155.db2.gz XLLQULAJRLBTRV-CFRMEGHHSA-N -1 0 557.563 5.160 50 10 KKCARM O=C([O-])CCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC1=S ZINC000102834902 555079787 /nfs/dbraw/zinc/07/97/87/555079787.db2.gz QLORNXJPBRBQDF-YZSQISJMSA-N -1 0 573.671 6.323 50 10 KKCARM Cc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)ccc1F ZINC000102934749 555161819 /nfs/dbraw/zinc/16/18/19/555161819.db2.gz DLKYQSBZCYZGPR-UHFFFAOYSA-N -1 0 548.979 5.616 50 10 KKCARM O=C(Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000102938358 555166711 /nfs/dbraw/zinc/16/67/11/555166711.db2.gz KOPFPAGZRCPIJR-UHFFFAOYSA-N -1 0 551.407 5.822 50 10 KKCARM CCOC(=O)COc1c(Br)c(Br)c(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc1OCC ZINC000103712195 555464922 /nfs/dbraw/zinc/46/49/22/555464922.db2.gz ASLYNZYNWBNKGF-YVLHZVERSA-N -1 0 610.255 5.057 50 10 KKCARM CCOC(=O)c1ccc(N2N=C(C)/C(=C\c3ccc(-c4ccc(Br)cc4C(=O)[O-])o3)C2=O)cc1 ZINC000103731684 555465454 /nfs/dbraw/zinc/46/54/54/555465454.db2.gz LUJIGIVHZMCUIM-DEDYPNTBSA-N -1 0 523.339 5.390 50 10 KKCARM CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(Sc2ccc(NC=C3C(C)=NN(c4ccccc4)C3=O)cc2)cc1 ZINC000103872892 571368295 /nfs/dbraw/zinc/36/82/95/571368295.db2.gz KFEBYXJXGYSAOF-MXEGIGMXSA-N -1 0 584.705 7.275 50 10 KKCARM [O-]c1c(Cl)cc(Cl)cc1[C@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000104169258 571375872 /nfs/dbraw/zinc/37/58/72/571375872.db2.gz NICQFJFTWROAPK-JYFHCDHNSA-N -1 0 530.238 8.401 50 10 KKCARM COC(=O)C[C@H](c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108448595 571424393 /nfs/dbraw/zinc/42/43/93/571424393.db2.gz QERXKFBGWYSRRI-RUZDIDTESA-N -1 0 625.630 5.818 50 10 biogenic KKCARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCc1ccc(C(C)C)cc1 ZINC000108449614 571424792 /nfs/dbraw/zinc/42/47/92/571424792.db2.gz FRKHYDRDRJDJCM-JOCHJYFZSA-N -1 0 610.615 6.434 50 10 biogenic KKCARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCCc1ccc2c(c1)CCO2 ZINC000108451304 571425603 /nfs/dbraw/zinc/42/56/03/571425603.db2.gz XLRHKPTXMXNAGC-OAQYLSRUSA-N -1 0 624.598 5.288 50 10 biogenic KKCARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCc1ccccc1 ZINC000108451557 571425749 /nfs/dbraw/zinc/42/57/49/571425749.db2.gz HOVSAMZKDZJTSH-LJQANCHMSA-N -1 0 568.534 5.311 50 10 biogenic KKCARM COc1ccc(CCOc2c(OC)cccc2[C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000108451538 571425849 /nfs/dbraw/zinc/42/58/49/571425849.db2.gz IBIZKNUAUUSVCQ-OAQYLSRUSA-N -1 0 612.587 5.362 50 10 biogenic KKCARM CC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1cc(I)cc(I)c1[O-] ZINC000150347399 571460751 /nfs/dbraw/zinc/46/07/51/571460751.db2.gz HVMKEYUPSKZCHN-DHDCSXOGSA-N -1 0 617.181 5.342 50 10 KKCARM O=C([O-])c1ccc(COc2ccc(/C=C3/SC(=S)N(c4ccc(Br)c(Cl)c4)C3=O)cc2I)cc1 ZINC000150389002 571471356 /nfs/dbraw/zinc/47/13/56/571471356.db2.gz CETSLQWKLDJFMS-UFFVCSGVSA-N -1 0 686.774 7.390 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000150414976 571485322 /nfs/dbraw/zinc/48/53/22/571485322.db2.gz QHVPLSDOHWZAMO-UQQQWYQISA-N -1 0 673.658 7.189 50 10 KKCARM CCC(=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccccc2N1CCCS(=O)(=O)[O-] ZINC000150422419 571488387 /nfs/dbraw/zinc/48/83/87/571488387.db2.gz CEAQNCQWFHQPPG-UHFFFAOYSA-O -1 0 631.843 6.145 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000150481416 571512605 /nfs/dbraw/zinc/51/26/05/571512605.db2.gz WTMZYVCAQXLSMD-CCVNUDIWSA-N -1 0 641.562 7.171 50 10 KKCARM COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150653434 571526093 /nfs/dbraw/zinc/52/60/93/571526093.db2.gz GUELXRCPQPFYIP-JOCHJYFZSA-N -1 0 644.629 5.322 50 10 biogenic KKCARM COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000248244036 572256980 /nfs/dbraw/zinc/25/69/80/572256980.db2.gz KQZBLPIXJVSYRH-OFNKIYASSA-N -1 0 510.204 7.257 50 10 KKCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1Br ZINC000252610520 572268184 /nfs/dbraw/zinc/26/81/84/572268184.db2.gz IBXJLIDRKSXEOS-KRWDZBQOSA-N -1 0 564.219 6.118 50 10 KKCARM COC(=O)Cc1c(-c2ccc(-c3ccccc3)cc2)oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000604405264 1071272647 /nfs/dbraw/zinc/27/26/47/1071272647.db2.gz QCNBRHYNYBAUNU-UHFFFAOYSA-N -1 0 550.519 6.078 50 10 KKCARM O=C(Cn1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21)N1CCCc2ccccc21 ZINC000000638074 551506631 /nfs/dbraw/zinc/50/66/31/551506631.db2.gz LUBHLMVASRBAFJ-LFVJCYFKSA-N -1 0 599.510 6.055 50 10 KKCARM Cc1ccc(N2C(=O)/C(=C/c3cn(CCOc4cc(C)ccc4C)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000000666861 551517556 /nfs/dbraw/zinc/51/75/56/551517556.db2.gz WPKQIRILNQJEAM-KOEQRZSOSA-N -1 0 509.631 5.477 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000000667142 551517981 /nfs/dbraw/zinc/51/79/81/551517981.db2.gz VTOFDECSTKWALE-RGVLZGJSSA-N -1 0 511.361 5.556 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000000706672 551531310 /nfs/dbraw/zinc/53/13/10/551531310.db2.gz JKQMMYYRMDMTBH-GZTJUZNOSA-N -1 0 504.826 5.886 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(Sc4ccc(C)cc4)o3)C2=O)c(OC)c1 ZINC000001104651 551609471 /nfs/dbraw/zinc/60/94/71/551609471.db2.gz LZJYSMKCHVSBFW-LICLKQGHSA-N -1 0 543.395 6.026 50 10 KKCARM COc1ccc(N2C(=O)/C(=C/c3cc(Br)c([O-])c(Br)c3)SC2=S)cc1 ZINC000001206673 551624811 /nfs/dbraw/zinc/62/48/11/551624811.db2.gz SLQPFCLOXWLZOH-ZSOIEALJSA-N -1 0 501.221 5.332 50 10 KKCARM COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000001321853 551641732 /nfs/dbraw/zinc/64/17/32/551641732.db2.gz ANEDEYRFKWSMFE-BUVRLJJBSA-N -1 0 515.591 5.213 50 10 KKCARM CCCCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cccc(C(=O)OC)c4)c3C)C(=O)[N-]C2=S)cc1 ZINC000002064163 551744969 /nfs/dbraw/zinc/74/49/69/551744969.db2.gz UWRULLMWFOFRCX-KOEQRZSOSA-N -1 0 515.635 5.055 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3)c2)SC1=S ZINC000002265603 551804560 /nfs/dbraw/zinc/80/45/60/551804560.db2.gz RDFIMLNVWRNZDG-IWIPYMOSSA-N -1 0 527.627 5.404 50 10 KKCARM Cc1c(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c2ccccc2n1Cc1ccc(Br)cc1 ZINC000002303475 551808452 /nfs/dbraw/zinc/80/84/52/551808452.db2.gz BGRJKECDASWCFE-BUVRLJJBSA-N -1 0 528.406 5.940 50 10 KKCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C2=O)c1 ZINC000002309049 551809026 /nfs/dbraw/zinc/80/90/26/551809026.db2.gz QITRBMLCFHYLHH-WOJGMQOQSA-N -1 0 510.300 5.741 50 10 KKCARM CC[C@@H](C)c1ccc(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000002224359 552081720 /nfs/dbraw/zinc/08/17/20/552081720.db2.gz FPUMANRDASMRCJ-CPYLFOLBSA-N -1 0 525.605 5.879 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccccc4C)c4ccccc34)C2=O)cc1 ZINC000002233654 552082369 /nfs/dbraw/zinc/08/23/69/552082369.db2.gz OJVDBEHXVQMDLC-LGUFXXKBSA-N -1 0 507.590 5.852 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1cccc2ccccc21 ZINC000002285450 552087493 /nfs/dbraw/zinc/08/74/93/552087493.db2.gz BEUIWNUPVOXBJX-HAHDFKILSA-N -1 0 514.379 5.676 50 10 KKCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3\C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)c1C)CCCC2 ZINC000002295182 552089191 /nfs/dbraw/zinc/08/91/91/552089191.db2.gz IFDLSGKPJQFEER-PXLXIMEGSA-N -1 0 531.634 5.186 50 10 KKCARM COc1ccccc1N1C(=O)C(=Cc2ccc3c(c2)CCN3Cc2ccccc2Cl)C(=O)[N-]C1=S ZINC000002376741 552106728 /nfs/dbraw/zinc/10/67/28/552106728.db2.gz RUKMKTKJGVYWCZ-HMMYKYKNSA-N -1 0 504.011 5.583 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCc1cccc2ccccc21 ZINC000002777242 552187707 /nfs/dbraw/zinc/18/77/07/552187707.db2.gz FSAAUBHGDAYVHM-AFUMVMLFSA-N -1 0 585.454 6.473 50 10 KKCARM O=C([O-])c1ccc(Nc2cc(N3CCN(c4ccc(F)cc4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003742033 552413516 /nfs/dbraw/zinc/41/35/16/552413516.db2.gz VRPNEYGJDOANIL-UHFFFAOYSA-N -1 0 534.547 5.947 50 10 KKCARM O=C([O-])CCCNc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000003742057 552413552 /nfs/dbraw/zinc/41/35/52/552413552.db2.gz PLUHBWRFKPVAMI-UHFFFAOYSA-N -1 0 550.537 5.661 50 10 KKCARM COc1ccccc1OCCn1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c2ccccc21 ZINC000004083455 552434161 /nfs/dbraw/zinc/43/41/61/552434161.db2.gz YLBKPYIKMXAMIE-XSFVSMFZSA-N -1 0 566.466 6.707 50 10 KKCARM COc1cc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)ccc1OCc1ccccc1Cl ZINC000004136158 552442399 /nfs/dbraw/zinc/44/23/99/552442399.db2.gz VRGYOGQWLSBPFJ-STZFKDTASA-N -1 0 506.045 5.774 50 10 KKCARM CCC(=C\c1sc2ccc3sccc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)[O-] ZINC000004551955 552465933 /nfs/dbraw/zinc/46/59/33/552465933.db2.gz GAAQTDYAIODVRT-UHFFFAOYSA-O -1 0 667.898 6.215 50 10 KKCARM CCC(=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2c3ccccc3sc2N1CCCS(=O)(=O)[O-] ZINC000004551974 552466135 /nfs/dbraw/zinc/46/61/35/552466135.db2.gz KGWJDAIKPRHBOX-UHFFFAOYSA-O -1 0 687.932 7.360 50 10 KKCARM CC/C(C=C1Sc2sc(C)c(C)c2N1CCCS(=O)(=O)[O-])=C/c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-] ZINC000004551973 552466172 /nfs/dbraw/zinc/46/61/72/552466172.db2.gz NVPKETSXKQXOOW-UHFFFAOYSA-O -1 0 665.926 6.823 50 10 KKCARM Nc1cc(N)c(NN=C2C=C([N+](=O)[O-])C=CC2=O)cc1N=Nc1cccc2c1cccc2S(=O)(=O)[O-] ZINC000005390555 552500595 /nfs/dbraw/zinc/50/05/95/552500595.db2.gz VMKWPUCCYMSOEA-PAMTUDGESA-N -1 0 507.488 5.696 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)C2=O)cc1 ZINC000006136616 552542461 /nfs/dbraw/zinc/54/24/61/552542461.db2.gz JLYJLMYBWSXNAX-ZTKZIYFRSA-N -1 0 584.588 6.395 50 10 KKCARM Cc1cccc(N2C(=O)/C(=C/c3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)C(=O)[N-]C2=S)c1 ZINC000006442284 552584786 /nfs/dbraw/zinc/58/47/86/552584786.db2.gz ZRQWNEZRIPRGJE-ZTKZIYFRSA-N -1 0 584.657 6.859 50 10 KKCARM CCOC(=O)c1ccc(-c2ccc(/C=C3\C=C(c4ccccc4)N(c4ccc(Cl)c(C(=O)[O-])c4)C3=O)o2)cc1 ZINC000006599950 552601855 /nfs/dbraw/zinc/60/18/55/552601855.db2.gz JWKWMVFNQOXMPV-CJLVFECKSA-N -1 0 539.971 6.946 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000008436970 553031109 /nfs/dbraw/zinc/03/11/09/553031109.db2.gz CKWMDQTVQKPGEN-BRJLIKDPSA-N -1 0 637.983 7.981 50 10 KKCARM CCOc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4sc5c(c4C(=O)Nc4ccccc4)CCCC5)c3C)C(=O)[N-]C2=S)cc1 ZINC000008451410 553061026 /nfs/dbraw/zinc/06/10/26/553061026.db2.gz MCWLUIONENXHTF-ZXVVBBHZSA-N -1 0 624.788 6.517 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccccc1Cl ZINC000008495310 553077039 /nfs/dbraw/zinc/07/70/39/553077039.db2.gz SYWBBXHMHSILFD-XMHGGMMESA-N -1 0 513.377 5.311 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000008712150 553126195 /nfs/dbraw/zinc/12/61/95/553126195.db2.gz SCYJZDZIABYRNB-GIJQJNRQSA-N -1 0 519.743 6.031 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(C)n1-c1cccnc1 ZINC000008751373 553135472 /nfs/dbraw/zinc/13/54/72/553135472.db2.gz FGIMHKXZGNYYMM-CCVNUDIWSA-N -1 0 520.633 5.623 50 10 KKCARM CC[C@H](C)c1ccc(OCCn2cccc2C=C2C(=O)[N-]C(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1 ZINC000008766915 553139421 /nfs/dbraw/zinc/13/94/21/553139421.db2.gz FDBJGAIOFFNWNY-RPNTZMPASA-N -1 0 522.001 5.613 50 10 KKCARM Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)ccc1Br ZINC000008860931 553170338 /nfs/dbraw/zinc/17/03/38/553170338.db2.gz BDOXNEXLOPPNJA-GZTJUZNOSA-N -1 0 513.432 5.725 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1cccc(C)c1 ZINC000008952357 553193944 /nfs/dbraw/zinc/19/39/44/553193944.db2.gz UPEYNIZEZRKACC-KQWNVCNZSA-N -1 0 520.969 5.171 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000008993759 553197012 /nfs/dbraw/zinc/19/70/12/553197012.db2.gz FGJPPDIFYBMYID-JAIQZWGSSA-N -1 0 511.361 5.556 50 10 KKCARM COc1ccc(C=C2C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000009013321 553200167 /nfs/dbraw/zinc/20/01/67/553200167.db2.gz PYLCZIIHPZAMJT-BUVRLJJBSA-N -1 0 515.591 5.213 50 10 KKCARM Cc1ccc(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1C ZINC000009076251 553207675 /nfs/dbraw/zinc/20/76/75/553207675.db2.gz XSXDRVKFKQPLSY-ONUIUJJFSA-N -1 0 511.553 5.533 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4c(C)cccc4C)c4ccccc34)C2=O)cc1 ZINC000009076538 553207975 /nfs/dbraw/zinc/20/79/75/553207975.db2.gz CXXGNJUOASELBU-ITYLOYPMSA-N -1 0 507.590 5.566 50 10 KKCARM Cc1c(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)c2ccccc2n1Cc1ccccc1F ZINC000009113790 553210790 /nfs/dbraw/zinc/21/07/90/553210790.db2.gz HEZSJDSHCYANJF-OYKKKHCWSA-N -1 0 502.592 6.241 50 10 KKCARM CC[C@H](C)c1ccc(OCCn2cccc2/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1 ZINC000009122296 553212087 /nfs/dbraw/zinc/21/20/87/553212087.db2.gz FDBJGAIOFFNWNY-PAJXCOJRSA-N -1 0 522.001 5.409 50 10 KKCARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12 ZINC000009308423 553237519 /nfs/dbraw/zinc/23/75/19/553237519.db2.gz BIIKGRFHPUINIU-LPYMAVHISA-N -1 0 516.420 5.695 50 10 KKCARM CCCCc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4cccc(C(=O)OC)c4)c3C)C(=O)[N-]C2=S)cc1 ZINC000009309988 553238593 /nfs/dbraw/zinc/23/85/93/553238593.db2.gz UWRULLMWFOFRCX-UQQQWYQISA-N -1 0 515.635 5.055 50 10 KKCARM CCCCc1ccc(N2C(=O)/C(=C\c3cn(Cc4ccc(F)cc4)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000009311131 553239332 /nfs/dbraw/zinc/23/93/32/553239332.db2.gz ZTFWCVBXPODCQB-ONUIUJJFSA-N -1 0 511.622 6.003 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3Cl)C2=O)cc1Cl ZINC000009428535 553260573 /nfs/dbraw/zinc/26/05/73/553260573.db2.gz SUBHIALAVNEVCN-YVLHZVERSA-N -1 0 504.757 5.172 50 10 KKCARM CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1 ZINC000009460947 553267203 /nfs/dbraw/zinc/26/72/03/553267203.db2.gz HTZBAYZOMYNFLC-JWGURIENSA-N -1 0 523.705 6.107 50 10 KKCARM CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4cccc5ccccc54)c4ccccc34)C2=O)cc1 ZINC000009477665 553272483 /nfs/dbraw/zinc/27/24/83/553272483.db2.gz VDWYXTVHSWWKKB-XRURVCPUSA-N -1 0 527.624 7.023 50 10 KKCARM CCOC(=O)C1CCN(c2cc(Nc3ccccc3C(=O)[O-])c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009780536 553307599 /nfs/dbraw/zinc/30/75/99/553307599.db2.gz PNFWSRULRYZSPO-UHFFFAOYSA-N -1 0 511.534 5.261 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(Cl)c1O ZINC000012464326 553367485 /nfs/dbraw/zinc/36/74/85/553367485.db2.gz BGKYSXVZFCZNBF-LSHDLFTRSA-N -1 0 521.013 5.579 50 10 KKCARM Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=C1\CCn2c1nc1cc(C(=O)[O-])ccc1c2=O ZINC000012852192 553422057 /nfs/dbraw/zinc/42/20/57/553422057.db2.gz BYIGDXJVGABKEI-UKTHLTGXSA-N -1 0 500.864 5.205 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCCOc1ccc(C)cc1 ZINC000013940486 553496288 /nfs/dbraw/zinc/49/62/88/553496288.db2.gz PUQHDSJCMGOOQI-KQWNVCNZSA-N -1 0 520.969 5.171 50 10 KKCARM COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)o1 ZINC000015723298 553535290 /nfs/dbraw/zinc/53/52/90/553535290.db2.gz KNDMVOIAXKEHTQ-GZTJUZNOSA-N -1 0 512.272 5.133 50 10 KKCARM O=[N+]([O-])c1cc2oc3c(c2c(C2N(Cc4ccccc4O)CCN2Cc2ccccc2O)c1[O-])CCCC3 ZINC000019321868 553613121 /nfs/dbraw/zinc/61/31/21/553613121.db2.gz XWVNOYDRJYFJHZ-UHFFFAOYSA-N -1 0 515.566 5.353 50 10 KKCARM C[C@H]1CN(Cc2c([O-])ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000019791823 553616835 /nfs/dbraw/zinc/61/68/35/553616835.db2.gz QFOLCHDCWVUOMA-ROUUACIJSA-N -1 0 525.523 6.586 50 10 KKCARM COc1ccc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCCCCC2)cc1OC ZINC000085879975 553689946 /nfs/dbraw/zinc/68/99/46/553689946.db2.gz QWKROLITLGLOSC-UHFFFAOYSA-N -1 0 503.555 6.005 50 10 biogenic KKCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)cc1C ZINC000097946435 553779244 /nfs/dbraw/zinc/77/92/44/553779244.db2.gz RYKYQTFVUJHBCT-HFTWOUSFSA-N -1 0 591.799 7.653 50 10 KKCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)cc1Cl ZINC000097946929 553782328 /nfs/dbraw/zinc/78/23/28/553782328.db2.gz SNEAJDWVDCWYRY-OOAXWGSJSA-N -1 0 612.217 7.998 50 10 KKCARM CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1 ZINC000028628015 553843440 /nfs/dbraw/zinc/84/34/40/553843440.db2.gz HHUYHVAMNHSUEK-JWGURIENSA-N -1 0 507.637 5.394 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccc(C(C)(C)c2ccccc2)cc1 ZINC000097957742 553848170 /nfs/dbraw/zinc/84/81/70/553848170.db2.gz AMLQWTVCKTWLED-QUPMIFSKSA-N -1 0 548.639 5.940 50 10 KKCARM CC[C@@H](C)c1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2OC)cc1 ZINC000097957779 553848444 /nfs/dbraw/zinc/84/84/44/553848444.db2.gz YECCTLNWLJOPIA-DWGAWOTKSA-N -1 0 593.474 6.936 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000097957833 553848761 /nfs/dbraw/zinc/84/87/61/553848761.db2.gz AVGMWONFTGZLAF-ODLFYWEKSA-N -1 0 590.257 7.240 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCCOc1ccc(Cl)cc1 ZINC000097958104 553851069 /nfs/dbraw/zinc/85/10/69/553851069.db2.gz ZZYLGECEUUPDII-BKUYFWCQSA-N -1 0 620.283 7.119 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccccc1 ZINC000097958102 553851157 /nfs/dbraw/zinc/85/11/57/553851157.db2.gz BXXPNMOEUGQGOC-QNGOZBTKSA-N -1 0 537.366 5.422 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCCOc1ccccc1 ZINC000097958527 553855509 /nfs/dbraw/zinc/85/55/09/553855509.db2.gz LJNJIVFEWDZYNP-QJOMJCCJSA-N -1 0 565.420 6.202 50 10 KKCARM CC(C)(C)c1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2)cc1 ZINC000097958580 553855865 /nfs/dbraw/zinc/85/58/65/553855865.db2.gz IFGSXLIMWOZXFE-BWAHOGKJSA-N -1 0 563.448 6.711 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccccc1C ZINC000097958613 553856143 /nfs/dbraw/zinc/85/61/43/553856143.db2.gz VWMXZIZKJQHGFV-HYARGMPZSA-N -1 0 535.394 6.242 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OCCOc2ccc(C3CCCCC3)cc2)cc1 ZINC000097958767 553857661 /nfs/dbraw/zinc/85/76/61/553857661.db2.gz LXYLQIAJFUHHDI-RRAHZORUSA-N -1 0 589.486 7.461 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1cccc(C)c1 ZINC000097958784 553857715 /nfs/dbraw/zinc/85/77/15/553857715.db2.gz QMRMTLFMLNSPJK-JAIQZWGSSA-N -1 0 555.812 6.505 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OCc2cccc3ccccc32)cc1 ZINC000097958787 553857759 /nfs/dbraw/zinc/85/77/59/553857759.db2.gz KUBOTPBBXLGZNK-XYGWBWBKSA-N -1 0 527.374 6.688 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc([C@H](C)CC)cc1 ZINC000097959043 553860034 /nfs/dbraw/zinc/86/00/34/553860034.db2.gz BABHYGUSQMILFP-CQKAXJAZSA-N -1 0 563.050 7.217 50 10 KKCARM COc1ccccc1OCCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000097959106 553860626 /nfs/dbraw/zinc/86/06/26/553860626.db2.gz WFCNAEHOHDQMEY-CPNJWEJPSA-N -1 0 557.386 5.975 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccccc1Cl ZINC000030930085 553860655 /nfs/dbraw/zinc/86/06/55/553860655.db2.gz ILLSBEKJWKVQIL-ODLFYWEKSA-N -1 0 511.361 5.556 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1cccc(C)c1 ZINC000097959185 553861302 /nfs/dbraw/zinc/86/13/02/553861302.db2.gz MZWYCNJVGBYWCO-JCMHNJIXSA-N -1 0 551.393 5.731 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000097960548 553872334 /nfs/dbraw/zinc/87/23/34/553872334.db2.gz CKWMDQTVQKPGEN-ROTLSHHCSA-N -1 0 637.983 8.821 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000097960605 553873048 /nfs/dbraw/zinc/87/30/48/553873048.db2.gz SMJVDNGMWSPLIS-FDVSRXAVSA-N -1 0 612.568 8.140 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000097960877 553874042 /nfs/dbraw/zinc/87/40/42/553874042.db2.gz VXBVQNNAQDGBLW-UDWIEESQSA-N -1 0 559.283 6.291 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000097961007 553874821 /nfs/dbraw/zinc/87/48/21/553874821.db2.gz RCGLCULGAFRERO-VXLYETTFSA-N -1 0 697.776 7.275 50 10 KKCARM CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)cc1 ZINC000097962764 553885391 /nfs/dbraw/zinc/88/53/91/553885391.db2.gz CETFUBURBGNTRB-MOHJPFBDSA-N -1 0 571.746 5.587 50 10 KKCARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=Cc1ccc(OCc2ccc3ccccc3c2)c(Br)c1 ZINC000097962817 553885624 /nfs/dbraw/zinc/88/56/24/553885624.db2.gz XWTCDGOJKKLJJH-STZFKDTASA-N -1 0 561.432 6.992 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OC(=O)C45CC6CC(CC(C6)C4)C5)c(OC)c3)C2=O)cc1 ZINC000097965577 553905460 /nfs/dbraw/zinc/90/54/60/553905460.db2.gz LZXSSQXEFVOKQX-LSHDLFTRSA-N -1 0 609.473 6.095 50 10 KKCARM COc1cc(/C=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)c2)ccc1O ZINC000097966342 553908383 /nfs/dbraw/zinc/90/83/83/553908383.db2.gz LBYPMKMHLWEBRH-AFPJDJCSSA-N -1 0 705.894 6.034 50 10 KKCARM CC[C@H](C)c1ccc(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000097966939 553912249 /nfs/dbraw/zinc/91/22/49/553912249.db2.gz WRXQERFQNLYBML-UEKFQANFSA-N -1 0 539.607 6.634 50 10 KKCARM Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)c1 ZINC000033352568 553922549 /nfs/dbraw/zinc/92/25/49/553922549.db2.gz KWPAVHPMPKPZNY-XQNSMLJCSA-N -1 0 505.665 6.002 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000033353828 553927245 /nfs/dbraw/zinc/92/72/45/553927245.db2.gz LIUBJPPODZHROU-GRSHGNNSSA-N -1 0 524.396 5.257 50 10 KKCARM O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000033353889 553927580 /nfs/dbraw/zinc/92/75/80/553927580.db2.gz CRHQBTXDCMULAB-UHFFFAOYSA-N -1 0 655.972 8.650 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc2c(c1)CCN2Cc1ccccc1Cl ZINC000097968301 553930313 /nfs/dbraw/zinc/93/03/13/553930313.db2.gz WEWAXZYMZJQDDY-KGENOOAVSA-N -1 0 536.813 5.536 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(I)cc1 ZINC000097968472 553932820 /nfs/dbraw/zinc/93/28/20/553932820.db2.gz VPWZUTYTECVDTN-MOSHPQCFSA-N -1 0 527.387 5.370 50 10 KKCARM O=C1C(=Cc2cc(I)c([O-])c(I)c2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000033355307 553934124 /nfs/dbraw/zinc/93/41/24/553934124.db2.gz JCTWIYPFMBSMSS-UHFFFAOYSA-N -1 0 652.251 5.350 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000097968775 553934295 /nfs/dbraw/zinc/93/42/95/553934295.db2.gz FHGMYEORJUCDBP-HMAPJEAMSA-N -1 0 523.456 5.594 50 10 KKCARM O=C([O-])c1ccccc1Nc1cc(N2CCN(c3ccc(F)cc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000033357143 553946707 /nfs/dbraw/zinc/94/67/07/553946707.db2.gz ORRRALMSOLVDIR-UHFFFAOYSA-N -1 0 534.547 5.947 50 10 KKCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@H](c2ccccc2OCCc2ccc3c(c2)CCO3)CC(=O)O1 ZINC000097972014 553964902 /nfs/dbraw/zinc/96/49/02/553964902.db2.gz WMDPLOVVUAEOTM-QFIPXVFZSA-N -1 0 578.573 5.574 50 10 biogenic KKCARM CC(C)(c1ccccc1)c1ccc(OCCOc2ccc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)cc2)cc1 ZINC000033631623 553965264 /nfs/dbraw/zinc/96/52/64/553965264.db2.gz SAMUSCRIVAAVJL-WMMMYUQOSA-N -1 0 518.613 5.932 50 10 KKCARM COc1ccc(CCOc2c(OC)cccc2[C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000097972091 553966048 /nfs/dbraw/zinc/96/60/48/553966048.db2.gz VRLHVIVWHPGRFY-JOCHJYFZSA-N -1 0 596.588 5.657 50 10 biogenic KKCARM CCc1ccc(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000033682005 553967918 /nfs/dbraw/zinc/96/79/18/553967918.db2.gz YSKVUGHCDPGPEW-NLRVBDNBSA-N -1 0 511.553 5.683 50 10 KKCARM CN(C)c1ccc([C@H]2CC(c3c(=O)[nH]c4ccccc4c3-c3ccc(Cl)cc3)=NN2C(=O)CCCC(=O)[O-])cc1 ZINC000097977185 553974664 /nfs/dbraw/zinc/97/46/64/553974664.db2.gz YOHIEFCFSRMKPI-AREMUKBSSA-N -1 0 557.050 5.847 50 10 KKCARM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)Nc1ccc(Cl)cc1Cl ZINC000097981354 553993231 /nfs/dbraw/zinc/99/32/31/553993231.db2.gz OUOUUKNIDKLZKQ-UHFFFAOYSA-N -1 0 542.426 5.025 50 10 KKCARM COc1ccc(N2CCN([C@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3ccc(Cl)cc3Cl)CC2)cc1 ZINC000097992547 554030527 /nfs/dbraw/zinc/03/05/27/554030527.db2.gz RSKYCTYTKFCHIS-QFIPXVFZSA-N -1 0 556.475 5.983 50 10 KKCARM CCOC(=O)c1c(CN2CCCC2)n(C2CCCCC2)c2cc(Br)c([O-])c(CN3CCOCC3)c21 ZINC000098007015 554062319 /nfs/dbraw/zinc/06/23/19/554062319.db2.gz FXWRYSSWPBKICC-UHFFFAOYSA-N -1 0 548.522 5.219 50 10 KKCARM O=[N+]([O-])c1cc(Br)cc([C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)c1[O-] ZINC000036033887 554146258 /nfs/dbraw/zinc/14/62/58/554146258.db2.gz UXTIGHMSUYKIQI-RUZDIDTESA-N -1 0 503.352 6.496 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCCSc1cccc2ccccc21 ZINC000100098961 554219530 /nfs/dbraw/zinc/21/95/30/554219530.db2.gz RLHMKYJCSGBMKO-BWAHOGKJSA-N -1 0 538.625 5.994 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000100115273 554222903 /nfs/dbraw/zinc/22/29/03/554222903.db2.gz RRINTRFKKZKOGX-VCHYOVAHSA-N -1 0 610.304 6.145 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000100115208 554222912 /nfs/dbraw/zinc/22/29/12/554222912.db2.gz QFTDIZPYNIANIP-MYYYXRDXSA-N -1 0 542.573 5.409 50 10 KKCARM Cc1ccc(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)c(C)c1 ZINC000100114874 554222924 /nfs/dbraw/zinc/22/29/24/554222924.db2.gz PCUXRYBEDDOJPT-NRFANRHFSA-N -1 0 523.529 5.130 50 10 KKCARM CCc1cc(C)cc(OCCOc2ccc(Br)cc2/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c1 ZINC000100159456 554234012 /nfs/dbraw/zinc/23/40/12/554234012.db2.gz FEQDTRSDJFBIHP-KOEQRZSOSA-N -1 0 563.448 5.753 50 10 KKCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(F)cc4)c(Br)c3)C2=O)c1 ZINC000100192555 554245030 /nfs/dbraw/zinc/24/50/30/554245030.db2.gz PUXINMOZTYJOBW-CIAFOILYSA-N -1 0 523.358 5.450 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(Br)cc1 ZINC000100192570 554245050 /nfs/dbraw/zinc/24/50/50/554245050.db2.gz PKSZGTDWBOZIOL-LPYMAVHISA-N -1 0 535.394 5.320 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000100192620 554245116 /nfs/dbraw/zinc/24/51/16/554245116.db2.gz JZRCSXIZEWYTHN-YBFXNURJSA-N -1 0 541.785 5.357 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OCc1ccccc1Cl ZINC000100192916 554245410 /nfs/dbraw/zinc/24/54/10/554245410.db2.gz BDCOLBZSFYOJEX-YBFXNURJSA-N -1 0 602.812 5.507 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(Br)cc1 ZINC000100194371 554245682 /nfs/dbraw/zinc/24/56/82/554245682.db2.gz XYKLZZZAUUXRNK-NDENLUEZSA-N -1 0 586.236 5.466 50 10 KKCARM CCOc1ccc(-n2c(-c3ccccc3)cc(/C=C3\C(=O)[N-]C(=S)N(c4cccc(C)c4)C3=O)c2-c2ccccc2)cc1 ZINC000100195884 554246119 /nfs/dbraw/zinc/24/61/19/554246119.db2.gz AHACFJUIYPHWAF-DFKUXCBWSA-N -1 0 583.713 7.350 50 10 KKCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3/C(=O)[N-]C(=S)N(c4ccccc4)C3=O)c1C)CCCC2 ZINC000100209924 554248955 /nfs/dbraw/zinc/24/89/55/554248955.db2.gz OCDFFAXRORGSFS-QNGOZBTKSA-N -1 0 533.675 5.042 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000100229190 554254736 /nfs/dbraw/zinc/25/47/36/554254736.db2.gz XRNNOJREDICYSQ-CSYCHJTNSA-N -1 0 542.632 6.031 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCCOc1ccccc1C ZINC000100230175 554255736 /nfs/dbraw/zinc/25/57/36/554255736.db2.gz CWQAPFPCTMPPOS-JCMHNJIXSA-N -1 0 579.447 5.589 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000100230185 554255782 /nfs/dbraw/zinc/25/57/82/554255782.db2.gz ITYUPXUEJRXEBE-UGHLTKRUSA-N -1 0 621.528 6.794 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000100230238 554256131 /nfs/dbraw/zinc/25/61/31/554256131.db2.gz XYVRAQDUTMZTAW-UGHLTKRUSA-N -1 0 577.077 6.685 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000100270486 554269171 /nfs/dbraw/zinc/26/91/71/554269171.db2.gz QXXUKFGKNBIPFK-UCQKPKSFSA-N -1 0 579.447 5.507 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000100270538 554269179 /nfs/dbraw/zinc/26/91/79/554269179.db2.gz RBFYTSTZLIRFFF-UCQKPKSFSA-N -1 0 534.996 5.398 50 10 KKCARM COc1cc(N=Nc2ccc(N)cc2)c(C)cc1N=Nc1c(O)c2cc(N)ccc2cc1S(=O)(=O)[O-] ZINC000038171351 554273907 /nfs/dbraw/zinc/27/39/07/554273907.db2.gz XEOHZCPNNCIHDP-XOXGWFOHSA-N -1 0 506.544 6.104 50 10 KKCARM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)o1 ZINC000100318936 554303879 /nfs/dbraw/zinc/30/38/79/554303879.db2.gz DQQHEZHLUDVSPD-VXLYETTFSA-N -1 0 534.840 6.775 50 10 KKCARM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000100474634 554400294 /nfs/dbraw/zinc/40/02/94/554400294.db2.gz BPEKPALJGFFWLA-VCHYOVAHSA-N -1 0 576.281 5.835 50 10 KKCARM CC(=O)N(C)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Br)cc4)cs3)c2=O)cc1 ZINC000100524918 554409591 /nfs/dbraw/zinc/40/95/91/554409591.db2.gz VELCCURPEAHQQP-RMBMZXQHSA-N -1 0 511.405 5.430 50 10 KKCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2c1O ZINC000100627853 554435293 /nfs/dbraw/zinc/43/52/93/554435293.db2.gz CBHJXOMMFKETNF-QFIPXVFZSA-N -1 0 551.583 5.810 50 10 KKCARM Cc1cc(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)ccc1Cl ZINC000100822117 554481114 /nfs/dbraw/zinc/48/11/14/554481114.db2.gz GBEDBZBQDGUTJM-HXUWFJFHSA-N -1 0 543.947 5.475 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1cccc2ccccc21 ZINC000066075867 554527584 /nfs/dbraw/zinc/52/75/84/554527584.db2.gz YNEOAPBDKOFDGR-LGUFXXKBSA-N -1 0 536.584 6.511 50 10 KKCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc(C)c(Br)c1 ZINC000101084961 554580491 /nfs/dbraw/zinc/58/04/91/554580491.db2.gz WQTVTHYAZFUPAF-PZPYUUCDSA-N -1 0 533.249 6.519 50 10 KKCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1Br ZINC000101129691 554648595 /nfs/dbraw/zinc/64/85/95/554648595.db2.gz YXEHLNDIPJSZJH-DEDYPNTBSA-N -1 0 558.479 5.376 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)cc1C ZINC000101130010 554649164 /nfs/dbraw/zinc/64/91/64/554649164.db2.gz FWQFUUDIUDRFBM-JJKYIXSRSA-N -1 0 619.853 8.433 50 10 KKCARM CN(C)c1ccc([C@H]2C3C(=O)C[C@H](c4ccc(F)cc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1 ZINC000102680694 555005364 /nfs/dbraw/zinc/00/53/64/555005364.db2.gz PBOCITCCQIVDRE-UKPGIYTDSA-N -1 0 527.596 6.307 50 10 KKCARM O=C(Nc1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000102938600 555167145 /nfs/dbraw/zinc/16/71/45/555167145.db2.gz JNMPQYIGLRPRHA-UHFFFAOYSA-N -1 0 595.858 5.931 50 10 KKCARM O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000102938604 555167196 /nfs/dbraw/zinc/16/71/96/555167196.db2.gz JAGQMCNLSYZISA-UHFFFAOYSA-N -1 0 561.413 5.278 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCCOc1ccc(C)cc1 ZINC000103680133 555462279 /nfs/dbraw/zinc/46/22/79/555462279.db2.gz FXHCSWQCKQJZTL-KQWNVCNZSA-N -1 0 551.437 5.466 50 10 KKCARM CC(C)OC(=O)c1cc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccc(Cl)c(Cl)c4)C3=O)o2)ccc1Cl ZINC000103861435 571367548 /nfs/dbraw/zinc/36/75/48/571367548.db2.gz MVXMFWLOSGDTQF-GZTJUZNOSA-N -1 0 519.768 5.933 50 10 KKCARM CCOC(=O)C(=C(C)Nc1ccc(OC)cc1)c1c(O)cc(Br)c([O-])c1Br ZINC000105021119 571389464 /nfs/dbraw/zinc/38/94/64/571389464.db2.gz LOOKTEZPEVWMBS-XNTDXEJSSA-N -1 0 501.171 5.038 50 10 KKCARM COC(=O)C[C@@H](c1cccc(OC)c1OCCc1ccc(OC)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108447936 571423859 /nfs/dbraw/zinc/42/38/59/571423859.db2.gz DDXDSBSKVFQCGE-DEOSSOPVSA-N -1 0 612.631 5.911 50 10 biogenic KKCARM COC(=O)C[C@H](c1cccc(OC)c1OCCc1ccc2c(c1)CCO2)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108449506 571424839 /nfs/dbraw/zinc/42/48/39/571424839.db2.gz MMPLVSBMCAPCST-XMMPIXPASA-N -1 0 624.642 5.837 50 10 biogenic KKCARM COC(=O)C[C@@H](c1coc2ccc(Cl)cc2c1=O)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108449684 571424879 /nfs/dbraw/zinc/42/48/79/571424879.db2.gz KNCKQLRJNNLGGW-HNNXBMFYSA-N -1 0 534.904 5.032 50 10 biogenic KKCARM O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3[O-])[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000137910334 571450851 /nfs/dbraw/zinc/45/08/51/571450851.db2.gz HLDCJIGZVGRJGB-SONWIMMPSA-N -1 0 505.357 5.903 50 10 KKCARM O=C(Nc1ccc(Cl)c(C(=O)c2ccc(Cl)cc2)c1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000150397183 571476781 /nfs/dbraw/zinc/47/67/81/571476781.db2.gz RASIUZHYZICANW-UHFFFAOYSA-N -1 0 617.923 6.936 50 10 KKCARM CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(Br)cc4)C3=O)c2-c2ccccc2)cc1 ZINC000150410614 571483062 /nfs/dbraw/zinc/48/30/62/571483062.db2.gz OXAHTJDRXGEGIB-MWAVMZGNSA-N -1 0 676.592 7.582 50 10 KKCARM COC(=O)C[C@H](c1ccc(OCc2ccc(C(C)C)cc2)c(OC)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150653267 571525946 /nfs/dbraw/zinc/52/59/46/571525946.db2.gz UGMHXBKFXPCTPC-HSZRJFAPSA-N -1 0 642.657 6.394 50 10 biogenic KKCARM O=C(Nc1ccccc1N=Nc1ccc(S(=O)(=O)[O-])cc1NC(=O)c1ccccc1)c1ccccc1 ZINC000245239467 572213108 /nfs/dbraw/zinc/21/31/08/572213108.db2.gz JHFFAPSGEOEEOD-UHFFFAOYSA-N -1 0 500.536 5.853 50 10 KKCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1Br ZINC000252610521 572268149 /nfs/dbraw/zinc/26/81/49/572268149.db2.gz IBXJLIDRKSXEOS-QGZVFWFLSA-N -1 0 564.219 6.118 50 10 KKCARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1c(Br)cc(Br)cc1Br ZINC000252623642 572269974 /nfs/dbraw/zinc/26/99/74/572269974.db2.gz OVXNQFZPAYZSHP-AWEZNQCLSA-N -1 0 515.003 5.849 50 10 KKCARM Cc1ccc(NN=C2C(=O)c3ccc4nc(-c5ccccc5N)sc4c3C=C2S(=O)(=O)[O-])c(C)c1 ZINC000257347468 572320841 /nfs/dbraw/zinc/32/08/41/572320841.db2.gz IQFFZAXZJJKKMX-UHFFFAOYSA-N -1 0 504.593 6.683 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000150343117 1069866881 /nfs/dbraw/zinc/86/68/81/1069866881.db2.gz KFIMYDGYMHFVAN-CNHKJKLMSA-N -1 0 655.126 6.772 50 10 KKCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)c(C)c1 ZINC000102679999 1071303602 /nfs/dbraw/zinc/30/36/02/1071303602.db2.gz AJNCNPBABXRAPD-JJIBRWJFSA-N -1 0 535.691 6.093 50 10 KKCARM CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)c1 ZINC000026841939 1073204045 /nfs/dbraw/zinc/20/40/45/1073204045.db2.gz AQMKCQRFILDIBO-HAVVHWLPSA-N -1 0 521.664 5.784 50 10 KKCARM CC(C)(C)c1ccc(OCCn2cc(/C=C3\C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000001084443 551606240 /nfs/dbraw/zinc/60/62/40/551606240.db2.gz JDRVQFKMXKBPBT-KOEQRZSOSA-N -1 0 511.578 5.273 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000001279398 551636336 /nfs/dbraw/zinc/63/63/36/551636336.db2.gz WBBUNSPTKLUWPN-JAIQZWGSSA-N -1 0 503.933 6.009 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000001295040 551637337 /nfs/dbraw/zinc/63/73/37/551637337.db2.gz WRUMIAAYCVVDIK-BKUYFWCQSA-N -1 0 534.797 6.612 50 10 KKCARM COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000001829932 551710986 /nfs/dbraw/zinc/71/09/86/551710986.db2.gz VEWDSCCFHHFZMY-OEAKJJBVSA-N -1 0 519.554 5.043 50 10 KKCARM Cc1ccc(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c(C)c1 ZINC000001864213 551717747 /nfs/dbraw/zinc/71/77/47/551717747.db2.gz ABAAFPDKVBWUBT-UQQQWYQISA-N -1 0 511.553 6.373 50 10 KKCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cccn1-c1cccc(Br)c1 ZINC000002142371 551774996 /nfs/dbraw/zinc/77/49/96/551774996.db2.gz FLCLGJSGYUWGQZ-RVDMUPIBSA-N -1 0 521.223 5.378 50 10 KKCARM Cc1cccc(N2C(=O)/C(=C/c3cc(Br)c(Sc4ccc(Cl)cc4)o3)C(=O)[N-]C2=S)c1C ZINC000002156530 551779695 /nfs/dbraw/zinc/77/96/95/551779695.db2.gz LLOPNRBMJWBRIQ-LICLKQGHSA-N -1 0 547.883 6.295 50 10 KKCARM Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C2=O)cc1C ZINC000002169926 551782220 /nfs/dbraw/zinc/78/22/20/551782220.db2.gz JGMOAZKVEXVYNB-NHDPSOOVSA-N -1 0 510.955 5.590 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000002180221 551785014 /nfs/dbraw/zinc/78/50/14/551785014.db2.gz UTHHVNUBDRWZCW-VCHYOVAHSA-N -1 0 562.247 6.195 50 10 KKCARM Cc1ccc(N2C(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccccc4)c3-c3ccccc3)C(=O)[N-]C2=S)cc1 ZINC000002262613 552084997 /nfs/dbraw/zinc/08/49/97/552084997.db2.gz BTZRAJSXKAJEMU-XHLNEMQHSA-N -1 0 539.660 7.791 50 10 KKCARM Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)ccc1OCC(C)C ZINC000002369979 552105140 /nfs/dbraw/zinc/10/51/40/552105140.db2.gz HJECDRPHKDYVCH-UCQKPKSFSA-N -1 0 521.664 5.558 50 10 KKCARM CCOC(=O)c1c2c(sc1NC(=O)c1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc3nsnc31)CCCC2 ZINC000002590581 552132442 /nfs/dbraw/zinc/13/24/42/552132442.db2.gz IELZXTSGYFYNNH-UHFFFAOYSA-N -1 0 577.109 5.515 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000002915891 552217015 /nfs/dbraw/zinc/21/70/15/552217015.db2.gz QKDJDWKKKRJTME-UDWIEESQSA-N -1 0 514.832 5.341 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000002918873 552218929 /nfs/dbraw/zinc/21/89/29/552218929.db2.gz AMIGUFSSUWOTIB-VCHYOVAHSA-N -1 0 549.277 5.995 50 10 KKCARM O=C1/C(=C/c2cc(Br)c([O-])c(Br)c2)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000002932828 552226856 /nfs/dbraw/zinc/22/68/56/552226856.db2.gz NCFAKQJNOMKDOA-MLPAPPSSSA-N -1 0 539.192 6.342 50 10 KKCARM COc1ccc(-c2nc([N-]S(=O)(=O)c3ccc4ccccc4c3)sc2-c2ccc(OC)cc2)cc1 ZINC000003249720 552321922 /nfs/dbraw/zinc/32/19/22/552321922.db2.gz CVQAANSUQZEKKS-UHFFFAOYSA-N -1 0 502.617 6.448 50 10 KKCARM O=C([O-])c1cccc(Nc2cc(N3CCN(C(=O)c4ccco4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000003742010 552413501 /nfs/dbraw/zinc/41/35/01/552413501.db2.gz UOKHBLOAGSNBST-UHFFFAOYSA-N -1 0 534.528 5.036 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000004082088 552433895 /nfs/dbraw/zinc/43/38/95/552433895.db2.gz VNTOJZCQKJCIOL-UUYOSTAYSA-N -1 0 636.404 6.676 50 10 KKCARM CC(C)(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(F)cc4)c(Br)c3)C2=O)cc1 ZINC000006075445 552527449 /nfs/dbraw/zinc/52/74/49/552527449.db2.gz BZNPYFGHGRRYML-HYARGMPZSA-N -1 0 551.412 6.131 50 10 KKCARM Cc1cc(C)c(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)c(C)c1 ZINC000006088820 552530725 /nfs/dbraw/zinc/53/07/25/552530725.db2.gz LATCUVNGESRTJD-OAQYLSRUSA-N -1 0 537.556 5.438 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000006906530 552978384 /nfs/dbraw/zinc/97/83/84/552978384.db2.gz YOLQEMXPYOASMT-VXLYETTFSA-N -1 0 586.236 5.466 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)c(C)n1-c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000008438380 553034315 /nfs/dbraw/zinc/03/43/15/553034315.db2.gz JNWVURHCDKFJKD-OGLMXYFKSA-N -1 0 600.538 6.575 50 10 KKCARM CCOC(=O)c1ccc(NC(=O)COc2c(Br)cc(/C=C3/C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)cc2OCC)cc1 ZINC000008443655 553047514 /nfs/dbraw/zinc/04/75/14/553047514.db2.gz JWPLQCIBFGOCKO-UCQKPKSFSA-N -1 0 650.482 5.017 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000008451453 553061145 /nfs/dbraw/zinc/06/11/45/553061145.db2.gz QKSFGOCBDDAEHO-NLRVBDNBSA-N -1 0 608.789 6.735 50 10 KKCARM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4C)o3)C2=O)cc1 ZINC000008451792 553062039 /nfs/dbraw/zinc/06/20/39/553062039.db2.gz GBKUCABAOJPESI-LPYMAVHISA-N -1 0 506.536 5.027 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCCOc1ccc(C)cc1 ZINC000008453134 553065798 /nfs/dbraw/zinc/06/57/98/553065798.db2.gz LWSPLFIKYFOVFL-PXLXIMEGSA-N -1 0 537.410 5.075 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCOc1cc(C)ccc1C ZINC000008495268 553077091 /nfs/dbraw/zinc/07/70/91/553077091.db2.gz CBZFAGURPBJCSQ-PXLXIMEGSA-N -1 0 506.986 5.275 50 10 KKCARM CC[C@@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)cc2)cc1 ZINC000008843096 553165249 /nfs/dbraw/zinc/16/52/49/553165249.db2.gz YQLFJBNLJWSNPE-JYVDLOGNSA-N -1 0 514.578 5.333 50 10 KKCARM CC[C@@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)cc2OC)cc1 ZINC000008843089 553165252 /nfs/dbraw/zinc/16/52/52/553165252.db2.gz FYXRLAXBSSMENR-OIHNEICTSA-N -1 0 528.605 5.641 50 10 KKCARM O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C=C2c2ccccc2)cc1O ZINC000008872502 553173470 /nfs/dbraw/zinc/17/34/70/553173470.db2.gz YQWSINCPAKXNSW-XMHGGMMESA-N -1 0 528.358 6.584 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12 ZINC000009013980 553200082 /nfs/dbraw/zinc/20/00/82/553200082.db2.gz IUFIBLIEPQKTBO-HMAPJEAMSA-N -1 0 500.352 5.959 50 10 KKCARM COc1ccc(OC)c(N2C(=O)C(=Cc3ccc4c(c3)CCCN4Cc3ccccc3)C(=O)[N-]C2=S)c1 ZINC000009089919 553209336 /nfs/dbraw/zinc/20/93/36/553209336.db2.gz MVVDWLOIPVMOAL-XQNSMLJCSA-N -1 0 513.619 5.328 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000009144560 553213743 /nfs/dbraw/zinc/21/37/43/553213743.db2.gz UIHCSKIXJYISHH-HMAPJEAMSA-N -1 0 520.969 5.090 50 10 KKCARM Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C1=O ZINC000009235504 553225361 /nfs/dbraw/zinc/22/53/61/553225361.db2.gz KOQVBVYPVGGEBH-RGVLZGJSSA-N -1 0 510.955 5.590 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000009310963 553239250 /nfs/dbraw/zinc/23/92/50/553239250.db2.gz UFMJMHWARBQITJ-FYJGNVAPSA-N -1 0 511.759 5.348 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccccc4Cl)c4ccccc34)C2=O)cc1 ZINC000009428378 553260409 /nfs/dbraw/zinc/26/04/09/553260409.db2.gz RDNWLXWUSDSZND-QJOMJCCJSA-N -1 0 513.981 5.603 50 10 KKCARM CCCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1 ZINC000009463325 553268862 /nfs/dbraw/zinc/26/88/62/553268862.db2.gz PBQOLAVHYADXIW-JWGURIENSA-N -1 0 523.705 6.107 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000009466164 553269571 /nfs/dbraw/zinc/26/95/71/553269571.db2.gz VAFRZIMHPGSRJR-JAIQZWGSSA-N -1 0 512.791 5.485 50 10 KKCARM O=C(CSc1nc(-c2ccco2)nc2cc(=O)[n-]n21)N1c2ccccc2Sc2ccc(Cl)cc21 ZINC000009641388 553293045 /nfs/dbraw/zinc/29/30/45/553293045.db2.gz SBAFXSBPUFVZEX-UHFFFAOYSA-N -1 0 507.984 5.253 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000009892564 553315098 /nfs/dbraw/zinc/31/50/98/553315098.db2.gz DGKXZXVVTXNMHM-CIAFOILYSA-N -1 0 501.495 5.306 50 10 KKCARM O=C([O-])CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S ZINC000012895984 553426744 /nfs/dbraw/zinc/42/67/44/553426744.db2.gz OXTGBIMNIRMVBK-KOEQRZSOSA-N -1 0 519.644 5.911 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1 ZINC000013546339 553469951 /nfs/dbraw/zinc/46/99/51/553469951.db2.gz NQISIONSFZBFDV-ONUIUJJFSA-N -1 0 512.034 6.246 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCCOc1ccccc1Cl ZINC000013548475 553469982 /nfs/dbraw/zinc/46/99/82/553469982.db2.gz NPSHRZSLZGVCTJ-XMHGGMMESA-N -1 0 510.930 5.292 50 10 KKCARM Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OCC(C)C ZINC000013619018 553478162 /nfs/dbraw/zinc/47/81/62/553478162.db2.gz QKNXQMITLBRYCL-UUYOSTAYSA-N -1 0 507.637 5.168 50 10 KKCARM CC[C@@H](C)c1ccccc1OCCn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000013685774 553485101 /nfs/dbraw/zinc/48/51/01/553485101.db2.gz RRFWSVIFAZREFN-CQKAXJAZSA-N -1 0 525.580 6.880 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000013687409 553485477 /nfs/dbraw/zinc/48/54/77/553485477.db2.gz BZTGADULHBARHX-KQWNVCNZSA-N -1 0 518.566 5.546 50 10 KKCARM Cc1cccc(OCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)c1 ZINC000013688204 553485501 /nfs/dbraw/zinc/48/55/01/553485501.db2.gz JNSNFRACVCRXBS-IWIPYMOSSA-N -1 0 513.981 6.497 50 10 KKCARM C[C@H](COc1ccccc1)Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000013810193 553492125 /nfs/dbraw/zinc/49/21/25/553492125.db2.gz YKWOBAAPHJCCEQ-QETRNLNESA-N -1 0 513.981 5.676 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000013899212 553495173 /nfs/dbraw/zinc/49/51/73/553495173.db2.gz YPRCBIUFSUOCLR-SWVLWACCSA-N -1 0 500.595 5.518 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCCOc4ccc(C(C)(C)C)cc4)c3)C2=O)cc1 ZINC000013898661 553495221 /nfs/dbraw/zinc/49/52/21/553495221.db2.gz OISSRTUAQNTTQO-LGUFXXKBSA-N -1 0 514.578 5.117 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1cccc(C)c1C ZINC000020418002 553647715 /nfs/dbraw/zinc/64/77/15/553647715.db2.gz RSIHOHVOKIKEIK-FYJGNVAPSA-N -1 0 508.441 6.145 50 10 KKCARM O=C([O-])CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)SC1=S ZINC000082087255 553673808 /nfs/dbraw/zinc/67/38/08/553673808.db2.gz YHCFQJHQGBPXGH-YVLHZVERSA-N -1 0 512.834 5.357 50 10 KKCARM COc1ccc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCCC2)c(OC)c1OC ZINC000085876285 553688802 /nfs/dbraw/zinc/68/88/02/553688802.db2.gz PQLWRXPBWPNCPF-UHFFFAOYSA-N -1 0 505.527 5.233 50 10 biogenic KKCARM COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCCCC2)cc(OC)c1O ZINC000085879574 553689722 /nfs/dbraw/zinc/68/97/22/553689722.db2.gz VLURQUCBMQCBAW-UHFFFAOYSA-N -1 0 505.527 5.320 50 10 biogenic KKCARM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1 ZINC000096021972 553718661 /nfs/dbraw/zinc/71/86/61/553718661.db2.gz NCRIRHVCZHTWLA-UHFFFAOYSA-N -1 0 565.633 5.510 50 10 KKCARM COC(=O)C[C@H](c1ccc(OC)c2ccccc21)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222709 553731315 /nfs/dbraw/zinc/73/13/15/553731315.db2.gz PMCORULCYIDXNX-HXUWFJFHSA-N -1 0 512.514 5.434 50 10 biogenic KKCARM Cc1cc(OCCn2cc(C=C3C(=O)[N-]C(=S)N(c4ccccc4)C3=O)c3ccccc32)ccc1Cl ZINC000097441954 553758705 /nfs/dbraw/zinc/75/87/05/553758705.db2.gz GZNOKQHNPOFMBT-KQWNVCNZSA-N -1 0 516.022 6.354 50 10 KKCARM Cc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1ncc(Br)cc1Br ZINC000097944460 553769617 /nfs/dbraw/zinc/76/96/17/553769617.db2.gz CDPRCQAMACIISL-POHAHGRESA-N -1 0 539.442 6.285 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000097944486 553769834 /nfs/dbraw/zinc/76/98/34/553769834.db2.gz LVDXAIACBKRWAB-UDWIEESQSA-N -1 0 541.398 5.847 50 10 KKCARM Cc1ccc(C(C)C)cc1-c1nn(-c2ccccc2)cc1/C=C1/SC(=S)N(CCCC(=O)[O-])C1=O ZINC000025581414 553811702 /nfs/dbraw/zinc/81/17/02/553811702.db2.gz FLSRMEKSQLFSGU-HZHRSRAPSA-N -1 0 505.665 6.037 50 10 KKCARM C[C@H]1CN(Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000029747846 553849082 /nfs/dbraw/zinc/84/90/82/553849082.db2.gz SMKRZVBETWXZBM-STQMWFEESA-N -1 0 528.321 5.681 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000097957886 553849107 /nfs/dbraw/zinc/84/91/07/553849107.db2.gz NVDRCLMKLJPZQT-OYKKKHCWSA-N -1 0 561.421 7.631 50 10 KKCARM C[C@@H]1CN(Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc32)C[C@@H](C)O1 ZINC000029747844 553849175 /nfs/dbraw/zinc/84/91/75/553849175.db2.gz SMKRZVBETWXZBM-CHWSQXEVSA-N -1 0 528.321 5.681 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccccc1F ZINC000097957949 553849718 /nfs/dbraw/zinc/84/97/18/553849718.db2.gz LIWCKHBXPHMGOA-MOSHPQCFSA-N -1 0 539.357 6.073 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000097958134 553851408 /nfs/dbraw/zinc/85/14/08/553851408.db2.gz QHBKBLNKZGBADP-BKUYFWCQSA-N -1 0 630.289 6.493 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000097958546 553855469 /nfs/dbraw/zinc/85/54/69/553855469.db2.gz XWGHADYBMWIQIX-JLPGSUDCSA-N -1 0 579.447 6.429 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCSc1cccc2ccccc21 ZINC000097958718 553857063 /nfs/dbraw/zinc/85/70/63/553857063.db2.gz QVHZRUYATJPELO-BWAHOGKJSA-N -1 0 538.625 6.835 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000097958757 553857366 /nfs/dbraw/zinc/85/73/66/553857366.db2.gz DEZUWVKQBSBLEM-GRSHGNNSSA-N -1 0 559.775 6.336 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc(Cl)c(C)c1 ZINC000097958817 553858077 /nfs/dbraw/zinc/85/80/77/553858077.db2.gz WDPIVYPOGGDIOG-KGENOOAVSA-N -1 0 585.838 6.384 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCCOc1ccc(C)cc1 ZINC000097958852 553858431 /nfs/dbraw/zinc/85/84/31/553858431.db2.gz HLDAIXZHKPKCMA-HMAPJEAMSA-N -1 0 599.865 6.774 50 10 KKCARM Cc1c(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000097959054 553860417 /nfs/dbraw/zinc/86/04/17/553860417.db2.gz CDJLDAKPSIYZLH-LPYMAVHISA-N -1 0 522.363 6.951 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000097959441 553863615 /nfs/dbraw/zinc/86/36/15/553863615.db2.gz KZKRKGOEMZCLRD-STZFKDTASA-N -1 0 630.289 6.575 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000097959463 553863889 /nfs/dbraw/zinc/86/38/89/553863889.db2.gz LJSDUROEVVDLML-UCQKPKSFSA-N -1 0 569.441 6.973 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(Cl)c1OCC ZINC000097959533 553864583 /nfs/dbraw/zinc/86/45/83/553864583.db2.gz BGMPJEXKPXMZPH-WYMPLXKRSA-N -1 0 549.067 7.112 50 10 KKCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCCCCCCC(=O)[O-])C3=O)c(NCC(C)C)nc12 ZINC000097959617 553864858 /nfs/dbraw/zinc/86/48/58/553864858.db2.gz IOIWHMSLGCQLOQ-XLNRJJMWSA-N -1 0 558.770 5.868 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000097960514 553871959 /nfs/dbraw/zinc/87/19/59/553871959.db2.gz SQWJWPRKTHZYHU-MYYYXRDXSA-N -1 0 622.703 6.831 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(I)c1OCc1cccc2ccccc21 ZINC000097960573 553872662 /nfs/dbraw/zinc/87/26/62/553872662.db2.gz CCIPGPMIQWJHRY-QRVIBDJDSA-N -1 0 683.296 7.301 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)ccc1OCc1ccc(I)cc1 ZINC000097960624 553873337 /nfs/dbraw/zinc/87/33/37/553873337.db2.gz WETJDBAURWSKBT-RGVLZGJSSA-N -1 0 572.330 5.525 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000097960902 553874053 /nfs/dbraw/zinc/87/40/53/553874053.db2.gz NJHUXNZXWFTXDA-ONUIUJJFSA-N -1 0 687.685 8.338 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000097960917 553874066 /nfs/dbraw/zinc/87/40/66/553874066.db2.gz CHUJNLBGZLIZDU-IMRQLAEWSA-N -1 0 608.789 7.575 50 10 KKCARM Cc1ccc(N2C(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Br)cc4)c3-c3ccccc3)C(=O)[N-]C2=S)cc1C ZINC000097961009 553874778 /nfs/dbraw/zinc/87/47/78/553874778.db2.gz TXNVCDCWNZCCCX-TWKHWXDSSA-N -1 0 632.583 8.862 50 10 KKCARM CCOc1cc(/C=C2\SC(=S)N([N-]C(=O)c3cccs3)C2=O)cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br ZINC000097961963 553881964 /nfs/dbraw/zinc/88/19/64/553881964.db2.gz LIAWWCHCWINVQV-UUYOSTAYSA-N -1 0 725.506 6.852 50 10 KKCARM Cc1ccc(S(=O)(=O)Nc2ccc(N=Nc3c(Nc4ccccc4)[n-]n(-c4ccccc4)c3=O)cc2)cc1 ZINC000097963987 553895680 /nfs/dbraw/zinc/89/56/80/553895680.db2.gz HLYZXQCGMHGDTA-SLFBTFMYSA-N -1 0 524.606 5.721 50 10 KKCARM CC[C@@H](C)c1ccc(OCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)cc1 ZINC000097967170 553914722 /nfs/dbraw/zinc/91/47/22/553914722.db2.gz XLLIGYYTMPVBMT-TYRKEJLSSA-N -1 0 542.035 7.394 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)C2=O)cc1 ZINC000033358235 553953971 /nfs/dbraw/zinc/95/39/71/553953971.db2.gz JLYJLMYBWSXNAX-BRPDVVIDSA-N -1 0 584.588 7.235 50 10 KKCARM COc1cc(/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)ccc1OCc1ccccc1Cl ZINC000033377512 553957891 /nfs/dbraw/zinc/95/78/91/553957891.db2.gz VRGYOGQWLSBPFJ-KGENOOAVSA-N -1 0 506.045 5.774 50 10 KKCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cc(Cl)cc(Cl)c1OCCCOc1ccc(Cl)cc1 ZINC000035190581 554041286 /nfs/dbraw/zinc/04/12/86/554041286.db2.gz OFNKQMSTOZGBIM-STZFKDTASA-N -1 0 517.796 5.956 50 10 KKCARM O=C([O-])c1ccc2c(c1)C1(OC2=O)c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCCN4CCC3 ZINC000100035703 554189363 /nfs/dbraw/zinc/18/93/63/554189363.db2.gz DAKRRPZULHQSKP-UHFFFAOYSA-N -1 0 534.612 5.350 50 10 KKCARM Cc1c(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c2ccccc2n1Cc1ccc(Br)cc1 ZINC000100103276 554220080 /nfs/dbraw/zinc/22/00/80/554220080.db2.gz BGRJKECDASWCFE-IWIPYMOSSA-N -1 0 528.406 5.735 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000100165113 554236248 /nfs/dbraw/zinc/23/62/48/554236248.db2.gz JWXAGAQVGQHHLQ-GRSHGNNSSA-N -1 0 527.802 5.460 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000100195897 554246166 /nfs/dbraw/zinc/24/61/66/554246166.db2.gz DDUUCXNRFWLHSP-WGOQTCKBSA-N -1 0 556.575 5.959 50 10 KKCARM CCOc1ccccc1N=C(C)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000100222534 554252104 /nfs/dbraw/zinc/25/21/04/554252104.db2.gz ZVHNUNSCXFRCPF-KOEQRZSOSA-N -1 0 535.094 7.229 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCCSc1cccc2ccccc21 ZINC000100229427 554255012 /nfs/dbraw/zinc/25/50/12/554255012.db2.gz PFMMORWWQIHYOM-XHPQRKPJSA-N -1 0 584.719 6.250 50 10 KKCARM CCOc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)c(Br)c(Br)c1OC ZINC000100230549 554256454 /nfs/dbraw/zinc/25/64/54/554256454.db2.gz ZBWHRLMZTHEDMX-OQLLNIDSSA-N -1 0 538.192 5.123 50 10 KKCARM CC(C)(C)c1ccc(OCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)cc1 ZINC000100271157 554269678 /nfs/dbraw/zinc/26/96/78/554269678.db2.gz WXRMOIYCMRYWBJ-ITYLOYPMSA-N -1 0 542.035 6.338 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCc1cccc2ccccc21 ZINC000038216497 554274617 /nfs/dbraw/zinc/27/46/17/554274617.db2.gz FDTMFVVUUIPNRX-QFEZKATASA-N -1 0 585.454 7.313 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000038216496 554274667 /nfs/dbraw/zinc/27/46/67/554274667.db2.gz YPBOFOXYNIEUTL-JAIQZWGSSA-N -1 0 569.839 6.814 50 10 KKCARM O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)[O-] ZINC000049723001 554324720 /nfs/dbraw/zinc/32/47/20/554324720.db2.gz YSZRDGCESQUOBE-XYGWBWBKSA-N -1 0 595.699 5.346 50 10 KKCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1Br ZINC000100525170 554409832 /nfs/dbraw/zinc/40/98/32/554409832.db2.gz IBXJLIDRKSXEOS-LRDZBDLTSA-N -1 0 564.219 6.118 50 10 KKCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc(Br)cc1 ZINC000100525136 554409852 /nfs/dbraw/zinc/40/98/52/554409852.db2.gz KCYSZQXPZKZJDA-LRDZBDLTSA-N -1 0 519.222 6.210 50 10 KKCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2c1O ZINC000100627855 554435286 /nfs/dbraw/zinc/43/52/86/554435286.db2.gz CBHJXOMMFKETNF-JOCHJYFZSA-N -1 0 551.583 5.810 50 10 KKCARM [O-]c1c(Cl)cc(Cl)cc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000100727364 554457832 /nfs/dbraw/zinc/45/78/32/554457832.db2.gz NICQFJFTWROAPK-OZXSUGGESA-N -1 0 530.238 8.401 50 10 KKCARM COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cc(Cl)cc(Cl)c2[O-])cc1OC ZINC000100731154 554459657 /nfs/dbraw/zinc/45/96/57/554459657.db2.gz XXBJCPKIUIVABD-NTKDMRAZSA-N -1 0 550.236 6.721 50 10 KKCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)c(C)c1 ZINC000100839792 554488014 /nfs/dbraw/zinc/48/80/14/554488014.db2.gz IWKKSMUYFKXCQE-IADYIPOJSA-N -1 0 605.826 8.043 50 10 KKCARM CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)cc1 ZINC000100840484 554489071 /nfs/dbraw/zinc/48/90/71/554489071.db2.gz STDGAYCAMRMQKC-KRUMMXJUSA-N -1 0 619.853 8.515 50 10 KKCARM CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1C ZINC000100871477 554499344 /nfs/dbraw/zinc/49/93/44/554499344.db2.gz IVERBBCDQHIQMV-ULJHMMPZSA-N -1 0 535.691 6.093 50 10 KKCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)cc1OC ZINC000100871651 554499601 /nfs/dbraw/zinc/49/96/01/554499601.db2.gz MOVLOORLKTYTOG-HFTWOUSFSA-N -1 0 607.798 7.353 50 10 KKCARM CCCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)c2cc(Br)ccc21 ZINC000100893009 554512576 /nfs/dbraw/zinc/51/25/76/554512576.db2.gz VJJYDSGPPPNUGR-IZHYLOQSSA-N -1 0 609.652 7.543 50 10 KKCARM CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000100956412 554539673 /nfs/dbraw/zinc/53/96/73/554539673.db2.gz OOFCPUDYZDNVLU-VULIGXMUSA-N -1 0 526.420 6.054 50 10 KKCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc(C)c(Br)c1 ZINC000101084962 554580466 /nfs/dbraw/zinc/58/04/66/554580466.db2.gz WQTVTHYAZFUPAF-GEJZQBIKSA-N -1 0 533.249 6.519 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)SC1=S ZINC000101093739 554583507 /nfs/dbraw/zinc/58/35/07/554583507.db2.gz ZOQJGLNYLIGHFG-FRKPEAEDSA-N -1 0 533.252 5.621 50 10 KKCARM O=C([O-])CCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S ZINC000101124018 554644620 /nfs/dbraw/zinc/64/46/20/554644620.db2.gz SBDXAKUJZLCFSJ-VFCFBJKWSA-N -1 0 583.735 6.965 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3F)c2)SC1=S ZINC000101130787 554650000 /nfs/dbraw/zinc/65/00/00/554650000.db2.gz WYZNRLAKSWUXBX-OYKKKHCWSA-N -1 0 545.617 5.543 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000101451507 554775696 /nfs/dbraw/zinc/77/56/96/554775696.db2.gz UTHHVNUBDRWZCW-ZDLGFXPLSA-N -1 0 562.247 6.195 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000101692973 554831027 /nfs/dbraw/zinc/83/10/27/554831027.db2.gz OVEUAFSCDWEKKF-UUYOSTAYSA-N -1 0 539.415 6.254 50 10 KKCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)c1C)CCCC2 ZINC000101729291 554833150 /nfs/dbraw/zinc/83/31/50/554833150.db2.gz KDRIZBKXQTTYAA-KGENOOAVSA-N -1 0 551.665 5.182 50 10 KKCARM CCCOc1c(Br)c(Br)c(/C=C2/C(=O)[N-]C(=O)N(CCc3ccccc3)C2=O)cc1OCC ZINC000103253523 555344689 /nfs/dbraw/zinc/34/46/89/555344689.db2.gz ASOCINOJQCHHRP-LGMDPLHJSA-N -1 0 580.273 5.104 50 10 KKCARM COc1ccc(CCOc2cc([C@@H]3CC(=O)Oc4cc([O-])c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)ccc2OC)cc1 ZINC000108448399 571424254 /nfs/dbraw/zinc/42/42/54/571424254.db2.gz NXJLRTWACLZUAZ-NRFANRHFSA-N -1 0 612.587 5.362 50 10 biogenic KKCARM COC(=O)C[C@@H](c1cccc(OC)c1OCCc1ccc2c(c1)CCO2)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108449509 571424875 /nfs/dbraw/zinc/42/48/75/571424875.db2.gz MMPLVSBMCAPCST-DEOSSOPVSA-N -1 0 624.642 5.837 50 10 biogenic KKCARM COC(=O)C[C@H](c1ccc(OCCc2ccccc2)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108450545 571425314 /nfs/dbraw/zinc/42/53/14/571425314.db2.gz RSQLULNQZUJINX-XMMPIXPASA-N -1 0 552.579 5.893 50 10 biogenic KKCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)cc1[N+](=O)[O-] ZINC000150432715 571494366 /nfs/dbraw/zinc/49/43/66/571494366.db2.gz LMEXGSYANHRYAV-HFTWOUSFSA-N -1 0 636.796 7.643 50 10 KKCARM COC(=O)C[C@H](c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150653689 571526113 /nfs/dbraw/zinc/52/61/13/571526113.db2.gz HSDUGYIJMAUSEC-HSZRJFAPSA-N -1 0 657.628 5.229 50 10 biogenic KKCARM COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000217602062 571601805 /nfs/dbraw/zinc/60/18/05/571601805.db2.gz HHJWNBIIERKBMK-NRFANRHFSA-N -1 0 582.561 5.354 50 10 biogenic KKCARM CCN(CC)c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)SC2=S)cc1 ZINC000220957398 571604052 /nfs/dbraw/zinc/60/40/52/571604052.db2.gz OXFGTQFUNAYZBR-HYARGMPZSA-N -1 0 513.040 6.550 50 10 KKCARM CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000252427847 572260469 /nfs/dbraw/zinc/26/04/69/572260469.db2.gz IHGNAJGCHBZDST-MHZLTWQESA-N -1 0 507.635 5.756 50 10 KKCARM CC(=O)N(C)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Br)cc4)cs3)c2=O)cc1 ZINC000252462660 572261301 /nfs/dbraw/zinc/26/13/01/572261301.db2.gz VELCCURPEAHQQP-HXUWFJFHSA-N -1 0 511.405 5.430 50 10 KKCARM CCN1C(=O)/C(=C/C=C2\N(CC)c3cc(-c4nc5ccc(C(=O)[O-])cc5s4)ccc3N2c2ccccc2)SC1=S ZINC000685944293 1070941170 /nfs/dbraw/zinc/94/11/70/1070941170.db2.gz IPXFBPAFMOASAP-DXCMWQDSSA-N -1 0 584.748 7.245 50 10 KKCARM O=C1C[C@H](c2cccc(OCCc3ccc4c(c3)CCO4)c2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000217677132 1071291921 /nfs/dbraw/zinc/29/19/21/1071291921.db2.gz ILOOSMBALVTUAC-JOCHJYFZSA-N -1 0 594.572 5.280 50 10 biogenic KKCARM Cc1ccc(N=Nc2cc(C)ccc2NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000254343070 1072848061 /nfs/dbraw/zinc/84/80/61/1072848061.db2.gz YYPVRXXQQSAAIS-UHFFFAOYSA-N -1 0 502.571 6.911 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001406542 551661937 /nfs/dbraw/zinc/66/19/37/551661937.db2.gz DDUUCXNRFWLHSP-QQXSKIMKSA-N -1 0 556.575 5.959 50 10 KKCARM O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(Br)c2nsnc21 ZINC000001510353 551683495 /nfs/dbraw/zinc/68/34/95/551683495.db2.gz FGVRNOBTTSBLDJ-UHFFFAOYSA-N -1 0 558.266 5.814 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000002056163 551739896 /nfs/dbraw/zinc/73/98/96/551739896.db2.gz IDIPDCNNOCODAY-LPYMAVHISA-N -1 0 569.468 6.296 50 10 KKCARM Cc1cc(OCCn2cc(/C=C3\C(=O)[N-]C(=S)N(c4ccccc4)C3=O)c3ccccc32)ccc1Cl ZINC000002126252 551772028 /nfs/dbraw/zinc/77/20/28/551772028.db2.gz GZNOKQHNPOFMBT-XQNSMLJCSA-N -1 0 516.022 5.513 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(Sc4ccc(Cl)cc4)o3)C2=O)cc1 ZINC000002156206 551779734 /nfs/dbraw/zinc/77/97/34/551779734.db2.gz LVEOARJXJGPXKF-LICLKQGHSA-N -1 0 517.788 5.822 50 10 KKCARM Cc1cccc(OCCCOc2ccc(Br)cc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000002180295 551784985 /nfs/dbraw/zinc/78/49/85/551784985.db2.gz YCBYLNCJPHEMRK-HAVVHWLPSA-N -1 0 507.384 5.067 50 10 KKCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCCCOc1ccc(Cl)cc1 ZINC000002180305 551785012 /nfs/dbraw/zinc/78/50/12/551785012.db2.gz OFNKQMSTOZGBIM-KGENOOAVSA-N -1 0 517.796 5.956 50 10 KKCARM CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000002212889 551794403 /nfs/dbraw/zinc/79/44/03/551794403.db2.gz OOFCPUDYZDNVLU-JMMZKRSASA-N -1 0 526.420 6.258 50 10 KKCARM Cc1ccc(OCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)cc1 ZINC000002214167 551794583 /nfs/dbraw/zinc/79/45/83/551794583.db2.gz ZWHDFMSYUVUWFH-IWIPYMOSSA-N -1 0 513.981 5.657 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccccc4Cl)c4ccccc34)C2=O)cc1 ZINC000002232871 551797986 /nfs/dbraw/zinc/79/79/86/551797986.db2.gz KTHFMSTXLHCJIM-HKOYGPOVSA-N -1 0 528.008 5.993 50 10 KKCARM COc1ccccc1OCCn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000002298342 551807427 /nfs/dbraw/zinc/80/74/27/551807427.db2.gz MRGPMJFGZNDCGH-JWGURIENSA-N -1 0 515.953 5.049 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2c(Cl)cccc2Cl)c2ccccc12 ZINC000002268843 552085720 /nfs/dbraw/zinc/08/57/20/552085720.db2.gz FPGXGNFVGSGRMN-UNOMPAQXSA-N -1 0 524.791 7.157 50 10 KKCARM CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c(C)c1 ZINC000002364763 552103657 /nfs/dbraw/zinc/10/36/57/552103657.db2.gz NOGZRVGYUOKWIY-HMAPJEAMSA-N -1 0 507.637 5.312 50 10 KKCARM Cc1ccnc([N-]S(=O)(=O)c2ccc(-n3c(-c4ccc(Br)cc4)cc4c3CC(C)(C)CC4=O)cc2)n1 ZINC000002561816 552129736 /nfs/dbraw/zinc/12/97/36/552129736.db2.gz XDRRQJSVZJVRGF-UHFFFAOYSA-N -1 0 565.493 5.961 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000002915712 552216687 /nfs/dbraw/zinc/21/66/87/552216687.db2.gz QNXDYXYLPFHFIO-UDWIEESQSA-N -1 0 575.859 5.492 50 10 KKCARM COc1cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2cc([N+](=O)[O-])c3cccnc3c2[O-])cc(OC)c1OC ZINC000002921356 552220695 /nfs/dbraw/zinc/22/06/95/552220695.db2.gz DMNLDBIMTXXNIL-QFIPXVFZSA-N -1 0 523.929 5.047 50 10 KKCARM COc1cc(C(=O)N[C@H](c2ccc(C(C)C)cc2)c2cc([N+](=O)[O-])c3cccnc3c2[O-])cc(OC)c1OC ZINC000002921372 552220803 /nfs/dbraw/zinc/22/08/03/552220803.db2.gz AFSGCVUSDIJXJU-RUZDIDTESA-N -1 0 531.565 5.517 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000003218379 552309045 /nfs/dbraw/zinc/30/90/45/552309045.db2.gz JLTHJUMRTOMGMN-UDWIEESQSA-N -1 0 507.886 5.343 50 10 KKCARM O=C([O-])c1ccccc1Nc1cc(N2CCN(c3ccccc3F)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000003742036 552413531 /nfs/dbraw/zinc/41/35/31/552413531.db2.gz FXOOXNPNOZFRNH-UHFFFAOYSA-N -1 0 534.547 5.947 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000004209032 552449301 /nfs/dbraw/zinc/44/93/01/552449301.db2.gz OVEUAFSCDWEKKF-WSDLNYQXSA-N -1 0 539.415 6.254 50 10 KKCARM CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[nH]3)c2)c(C(C)(C)CC)c1 ZINC000004583550 552468887 /nfs/dbraw/zinc/46/88/87/552468887.db2.gz QDIMMGOJTIUSOA-UHFFFAOYSA-N -1 0 672.053 8.520 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C2=O)cc1 ZINC000006136615 552542476 /nfs/dbraw/zinc/54/24/76/552542476.db2.gz WQHHYZJQIUOGEJ-ZTKZIYFRSA-N -1 0 574.036 7.140 50 10 KKCARM CC(=Nc1cccc([N+](=O)[O-])c1)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000008398947 553000065 /nfs/dbraw/zinc/00/00/65/553000065.db2.gz WPDACGUOKNZQBZ-HZHRSRAPSA-N -1 0 536.038 6.739 50 10 KKCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4cc(C)ccc4C(C)C)c4ccccc34)C2=O)c1 ZINC000008407795 553009078 /nfs/dbraw/zinc/00/90/78/553009078.db2.gz UBSYWYZYGIGSAZ-IMRQLAEWSA-N -1 0 521.617 6.127 50 10 KKCARM Cc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000008438549 553034398 /nfs/dbraw/zinc/03/43/98/553034398.db2.gz FVECHVOSYPIOPB-MRWVFDTMSA-N -1 0 575.665 5.564 50 10 KKCARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(C)n(-c4ccc(C(=O)[O-])cc4)c3C)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000008451419 553061004 /nfs/dbraw/zinc/06/10/04/553061004.db2.gz USCSOQWYYAMWJP-KUSDHMTMSA-N -1 0 621.690 5.180 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000008451438 553061087 /nfs/dbraw/zinc/06/10/87/553061087.db2.gz CHUJNLBGZLIZDU-OVVQPSECSA-N -1 0 608.789 6.735 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCCOc1ccc(Cl)cc1 ZINC000008453129 553065737 /nfs/dbraw/zinc/06/57/37/553065737.db2.gz VCTBCYQAXVNCCP-PXLXIMEGSA-N -1 0 571.855 5.811 50 10 KKCARM CCOC(=O)c1c(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)[O-])sc2c1CCCCCCCCCCC2 ZINC000008455485 553072535 /nfs/dbraw/zinc/07/25/35/553072535.db2.gz CTANUYONGFORHF-FCHUYYIVSA-N -1 0 503.705 6.920 50 10 KKCARM CCOC(=O)c1c(NC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)[O-])sc2c1CCCCCCCCCCC2 ZINC000008455484 553072543 /nfs/dbraw/zinc/07/25/43/553072543.db2.gz CTANUYONGFORHF-FGZHOGPDSA-N -1 0 503.705 6.920 50 10 KKCARM Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C=C1C(=O)[N-]C(=O)N([C@@H](C)C23CC4CC(CC(C4)C2)C3)C1=O ZINC000008721675 553129481 /nfs/dbraw/zinc/12/94/81/553129481.db2.gz RDFLIWZJKKGHBZ-OQUHTXOYSA-N -1 0 517.586 5.304 50 10 KKCARM CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000008738364 553130809 /nfs/dbraw/zinc/13/08/09/553130809.db2.gz CXFKIFMPBJHSLK-YZMYJVHESA-N -1 0 521.617 7.131 50 10 KKCARM O=C1[N-]C(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)C(=O)N1 ZINC000008741460 553132775 /nfs/dbraw/zinc/13/27/75/553132775.db2.gz CALDEIOAJRTSSP-UHFFFAOYSA-N -1 0 512.363 6.164 50 10 KKCARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cc(Sc3nc4ccccc4s3)c(O)c3ccccc23)c1 ZINC000008871919 553171904 /nfs/dbraw/zinc/17/19/04/553171904.db2.gz FMIWNYAIKVGURD-UHFFFAOYSA-N -1 0 509.590 6.015 50 10 KKCARM O=C1/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C=C(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1[O-] ZINC000008872151 553172506 /nfs/dbraw/zinc/17/25/06/553172506.db2.gz BHOVIBAEERACDA-LDADJPATSA-N -1 0 519.340 7.339 50 10 KKCARM O=C([O-])c1cc(N2C(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C=C2c2ccccc2)ccc1Cl ZINC000008872187 553172638 /nfs/dbraw/zinc/17/26/38/553172638.db2.gz GSVCAUPRTRDXTO-XMHGGMMESA-N -1 0 546.804 7.532 50 10 KKCARM CCOC(=O)c1ccc(-c2ccc(/C=C3\C=C(c4ccccc4)N(c4ccc(C(=O)[O-])c(O)c4)C3=O)o2)cc1 ZINC000008872505 553173505 /nfs/dbraw/zinc/17/35/05/553173505.db2.gz OUBGOQDLWHJWOT-CJLVFECKSA-N -1 0 521.525 5.998 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4cccc(OC)c4)c4ccccc34)C2=O)cc1 ZINC000009076260 553207643 /nfs/dbraw/zinc/20/76/43/553207643.db2.gz TWHAPXVPMASUIQ-IMRQLAEWSA-N -1 0 523.589 5.348 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(Br)cc4)o3)C2=O)cc1Cl ZINC000009136504 553213428 /nfs/dbraw/zinc/21/34/28/553213428.db2.gz AYUSFYYNKWPCGD-LFIBNONCSA-N -1 0 501.720 5.878 50 10 KKCARM Cc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000009233382 553224382 /nfs/dbraw/zinc/22/43/82/553224382.db2.gz KCMOMZOGUYJLPU-SRZZPIQSSA-N -1 0 501.391 6.336 50 10 KKCARM O=C([O-])c1cc(-c2ccc(C=C3SC(=O)N(CC(=O)c4ccc([N+](=O)[O-])cc4)C3=O)o2)ccc1Cl ZINC000009234522 553224970 /nfs/dbraw/zinc/22/49/70/553224970.db2.gz RMNTWQLARHNFAY-KEBDBYFISA-N -1 0 512.883 5.126 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4cccc5ccccc54)c4ccccc34)C2=O)cc1Cl ZINC000009425300 553259319 /nfs/dbraw/zinc/25/93/19/553259319.db2.gz JDOHJICFYVWWNW-YSMPRRRNSA-N -1 0 519.988 6.471 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000009425679 553259501 /nfs/dbraw/zinc/25/95/01/553259501.db2.gz MNXWQUWMKAFUGD-UDWIEESQSA-N -1 0 511.347 5.027 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccccc4)c4ccccc34)C2=O)cc1Cl ZINC000009428117 553260191 /nfs/dbraw/zinc/26/01/91/553260191.db2.gz UIMOUVLBRLJCSC-JCMHNJIXSA-N -1 0 515.953 5.049 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccccc4)c4ccccc34)C2=O)cc1Cl ZINC000009477672 553272392 /nfs/dbraw/zinc/27/23/92/553272392.db2.gz OJOQYDBTJPZRSL-JLPGSUDCSA-N -1 0 513.981 5.739 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccc([C@H](C)CC)cc1 ZINC000009659736 553293248 /nfs/dbraw/zinc/29/32/48/553293248.db2.gz YPRCBIUFSUOCLR-WLVUNBRHSA-N -1 0 500.595 5.518 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2)c(Br)c1 ZINC000009892569 553315155 /nfs/dbraw/zinc/31/51/55/553315155.db2.gz FOWRLXRRVFTJTL-XDHOZWIPSA-N -1 0 511.759 5.348 50 10 KKCARM O=S(=O)([N-]c1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12)c1cc(Cl)ccc1Cl ZINC000011852725 553345546 /nfs/dbraw/zinc/34/55/46/553345546.db2.gz PRGHCSBIUXBQSS-UHFFFAOYSA-N -1 0 533.483 7.414 50 10 KKCARM O=C([O-])CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S ZINC000012813325 553421213 /nfs/dbraw/zinc/42/12/13/553421213.db2.gz NELDZQRTYVKUHA-LFVJCYFKSA-N -1 0 505.617 5.521 50 10 KKCARM CC[C@H](C)c1ccccc1OCCn1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000013660106 553480646 /nfs/dbraw/zinc/48/06/46/553480646.db2.gz OIVHJCALYFGETF-JTOYMXJDSA-N -1 0 511.578 5.489 50 10 KKCARM C[C@@H](COc1ccccc1)Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000013810192 553492119 /nfs/dbraw/zinc/49/21/19/553492119.db2.gz YKWOBAAPHJCCEQ-MGKUZBKYSA-N -1 0 513.981 5.676 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCSc1cccc2ccccc21 ZINC000013943677 553497079 /nfs/dbraw/zinc/49/70/79/553497079.db2.gz UCYDSAGFZJICLJ-NCELDCMTSA-N -1 0 510.615 5.871 50 10 KKCARM CN1CCN(Cc2c([O-])ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)c(C(F)(F)F)oc32)CC1 ZINC000019791820 553616648 /nfs/dbraw/zinc/61/66/48/553616648.db2.gz WYKXWAVHYOPLBN-UHFFFAOYSA-N -1 0 510.512 5.724 50 10 KKCARM Cc1cc(Oc2c(=O)c3ccc([O-])c(CN4C[C@@H](C)O[C@H](C)C4)c3oc2C(F)(F)F)cc(C)c1Cl ZINC000019793139 553616830 /nfs/dbraw/zinc/61/68/30/553616830.db2.gz ZBOOKWWVUREDIY-HUUCEWRRSA-N -1 0 511.924 6.189 50 10 KKCARM COc1cc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000095749641 553712851 /nfs/dbraw/zinc/71/28/51/553712851.db2.gz BFOSXGLACRONEL-NHDPSOOVSA-N -1 0 590.904 6.794 50 10 KKCARM COC(=O)COc1ccccc1C=C1C(=O)[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1=O ZINC000096475832 553754558 /nfs/dbraw/zinc/75/45/58/553754558.db2.gz XDASJSMVJZKHEE-CFRMEGHHSA-N -1 0 514.578 5.213 50 10 KKCARM Cc1cc(C)cc(N2C(=O)C(=Cc3cn(CC(=O)N4CCC(C)CC4)c4ccccc34)C(=O)[N-]C2=S)c1 ZINC000097466417 553758542 /nfs/dbraw/zinc/75/85/42/553758542.db2.gz AXOCZHSFXYHHPJ-IWIPYMOSSA-N -1 0 514.651 5.188 50 10 KKCARM O=C([O-])CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S ZINC000097946431 553779289 /nfs/dbraw/zinc/77/92/89/553779289.db2.gz SBDXAKUJZLCFSJ-RRAHZORUSA-N -1 0 583.735 6.965 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)cc1Cl ZINC000097946556 553780291 /nfs/dbraw/zinc/78/02/91/553780291.db2.gz AZLHSYJGNGZDRK-IADYIPOJSA-N -1 0 640.271 8.778 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)cc1C ZINC000097947140 553783925 /nfs/dbraw/zinc/78/39/25/553783925.db2.gz FWQFUUDIUDRFBM-WMMMYUQOSA-N -1 0 619.853 8.433 50 10 KKCARM O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC(=S)N1CCS(=O)(=O)[O-] ZINC000097947207 553784555 /nfs/dbraw/zinc/78/45/55/553784555.db2.gz WQQWZUVVQNPPHP-QFEZKATASA-N -1 0 646.599 6.514 50 10 KKCARM O=C([O-])CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3)c2)SC1=S ZINC000097947616 553787527 /nfs/dbraw/zinc/78/75/27/553787527.db2.gz MWFONRDNHGJWTM-ITYLOYPMSA-N -1 0 555.681 6.184 50 10 KKCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4)c(Br)c3)C2=O)c1 ZINC000027520660 553827090 /nfs/dbraw/zinc/82/70/90/553827090.db2.gz IJMLDBWEWARNAU-FYJGNVAPSA-N -1 0 505.368 6.152 50 10 KKCARM Cc1cc(N2Cc3ccccc3C2)ccc1C=C1C(=O)[N-]C(=S)N(c2cccc(Cl)c2Cl)C1=O ZINC000027549051 553833551 /nfs/dbraw/zinc/83/35/51/553833551.db2.gz CNCNLYVPADJEBJ-NDENLUEZSA-N -1 0 508.430 6.494 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000097957790 553848460 /nfs/dbraw/zinc/84/84/60/553848460.db2.gz WJKUJMFLYOUHOA-HZHRSRAPSA-N -1 0 551.437 5.384 50 10 KKCARM CC(C)(c1ccccc1)c1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 ZINC000097958025 553850481 /nfs/dbraw/zinc/85/04/81/553850481.db2.gz NNNZHMLJTZKQJR-JBASAIQMSA-N -1 0 581.068 7.630 50 10 KKCARM Cc1c(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 ZINC000097958499 553855133 /nfs/dbraw/zinc/85/51/33/553855133.db2.gz USTDYSDWSOLKMH-CFRMEGHHSA-N -1 0 553.492 7.409 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OCCCOc2ccccc2)cc1 ZINC000097958567 553855858 /nfs/dbraw/zinc/85/58/58/553855858.db2.gz FTRWWGAUAZBMGR-QJOMJCCJSA-N -1 0 521.367 5.804 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OCCCOc2ccc(Cl)cc2)cc1 ZINC000097958615 553856221 /nfs/dbraw/zinc/85/62/21/553856221.db2.gz GXTCAGDDYILXMK-KQWNVCNZSA-N -1 0 555.812 6.457 50 10 KKCARM Cc1c(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c2cc(C)ccc2n1Cc1ccc(Cl)c(Cl)c1 ZINC000097958631 553856476 /nfs/dbraw/zinc/85/64/76/553856476.db2.gz FSEAGOLTXCZWDK-XKZIYDEJSA-N -1 0 597.296 7.882 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCSc1ccc(Cl)cc1 ZINC000097958663 553856866 /nfs/dbraw/zinc/85/68/66/553856866.db2.gz JZEZPUUOACOOIT-JCMHNJIXSA-N -1 0 601.906 7.179 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCCSc1cccc2ccccc21 ZINC000097958696 553857029 /nfs/dbraw/zinc/85/70/29/553857029.db2.gz CSADUSBGTNZPKY-LGUFXXKBSA-N -1 0 568.651 6.925 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1Cl ZINC000097959114 553860705 /nfs/dbraw/zinc/86/07/05/553860705.db2.gz JXRFCHVVVOTFKM-LDADJPATSA-N -1 0 606.256 6.729 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000097959119 553861064 /nfs/dbraw/zinc/86/10/64/553861064.db2.gz WZOWOWMECPFBSK-BWAHOGKJSA-N -1 0 563.050 7.001 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCCCOc1ccc(Cl)cc1 ZINC000097959188 553861449 /nfs/dbraw/zinc/86/14/49/553861449.db2.gz DRYGJGDYEBYFMO-BKUYFWCQSA-N -1 0 664.734 7.228 50 10 KKCARM Cc1cccc(C)c1OCCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000097959401 553863269 /nfs/dbraw/zinc/86/32/69/553863269.db2.gz QZDFUJRGUSUPDB-XQNSMLJCSA-N -1 0 535.394 6.030 50 10 KKCARM O=C([O-])c1cccc(N2C(=O)/C(=C/c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)SC2=S)c1 ZINC000097959735 553865837 /nfs/dbraw/zinc/86/58/37/553865837.db2.gz ZYYSWAKWUJMDBA-FMCGGJTJSA-N -1 0 539.465 7.100 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OCc4ccc(Cl)cc4)c(OC)c3)C2=O)cc1 ZINC000097960523 553871977 /nfs/dbraw/zinc/87/19/77/553871977.db2.gz HJYKBNNBYFCBKE-JAIQZWGSSA-N -1 0 618.811 6.048 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(I)c1OCc1cccc2ccccc21 ZINC000097960587 553872607 /nfs/dbraw/zinc/87/26/07/553872607.db2.gz VKXAWHICMBCPLN-FMCGGJTJSA-N -1 0 683.296 7.301 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000032694306 553873473 /nfs/dbraw/zinc/87/34/73/553873473.db2.gz JLTHJUMRTOMGMN-NDENLUEZSA-N -1 0 507.886 5.343 50 10 KKCARM Cc1c(Cl)cccc1N1C(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)C(=O)[N-]C1=S ZINC000097960834 553873677 /nfs/dbraw/zinc/87/36/77/553873677.db2.gz ZCBJLLBLDFPBCH-ZXVVBBHZSA-N -1 0 653.001 9.207 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1 ZINC000097960938 553874430 /nfs/dbraw/zinc/87/44/30/553874430.db2.gz RNGBYKZELQDTFC-USHMODERSA-N -1 0 638.974 8.899 50 10 KKCARM COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4cccc(Cl)c4Cl)C3=O)c2C)c(C)c1 ZINC000097960965 553874773 /nfs/dbraw/zinc/87/47/73/553874773.db2.gz ZWIWOSRVFGKQDH-PDGQHHTCSA-N -1 0 542.444 6.168 50 10 KKCARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000097961002 553874813 /nfs/dbraw/zinc/87/48/13/553874813.db2.gz ANJQSTLXNMMESV-RRAHZORUSA-N -1 0 560.078 8.136 50 10 KKCARM O=C([O-])c1ccc(COc2ccc(/C=C3\SC(=S)N(NC(=O)c4ccccc4)C3=O)cc2I)cc1 ZINC000097962109 553883065 /nfs/dbraw/zinc/88/30/65/553883065.db2.gz CDFIFEFCHCKAPT-BKUYFWCQSA-N -1 0 616.458 5.115 50 10 KKCARM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1 ZINC000097962512 553884119 /nfs/dbraw/zinc/88/41/19/553884119.db2.gz QZEYCSVSRSTQOC-VEILYXNESA-N -1 0 667.357 8.843 50 10 KKCARM O=C(Cn1cc(C=C2C(=O)[N-]C(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)c2ccccc21)N1CCCC1 ZINC000097962697 553885144 /nfs/dbraw/zinc/88/51/44/553885144.db2.gz APICNQWSUMRFFM-AWQFTUOYSA-N -1 0 527.433 5.242 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(Br)c1OCc1cccc2ccccc21 ZINC000097965011 553902180 /nfs/dbraw/zinc/90/21/80/553902180.db2.gz ULFMALKAWHMFMA-UCQKPKSFSA-N -1 0 557.400 6.061 50 10 KKCARM CC[C@H](C)c1ccc(OCCOc2c(Br)cc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)cc2OC)cc1 ZINC000097966209 553907640 /nfs/dbraw/zinc/90/76/40/553907640.db2.gz FMIRIXVQBDZLDN-UZXDDYOISA-N -1 0 565.464 5.890 50 10 KKCARM CCCCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)[O-])c4)N=C3C)o2)ccc1Cl ZINC000033154982 553911384 /nfs/dbraw/zinc/91/13/84/553911384.db2.gz BFFAIQRUDHYDOM-QNGOZBTKSA-N -1 0 506.942 6.061 50 10 KKCARM CC[C@@H](C)c1ccccc1OCCCn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000097967162 553914387 /nfs/dbraw/zinc/91/43/87/553914387.db2.gz SUNYBMOTUQNYSM-OSWZSTQVSA-N -1 0 539.607 6.634 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000033332238 553921131 /nfs/dbraw/zinc/92/11/31/553921131.db2.gz AEOMEFJBBHIAAA-MFOYZWKCSA-N -1 0 503.769 5.696 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1C ZINC000033332240 553921261 /nfs/dbraw/zinc/92/12/61/553921261.db2.gz NIUDXUDKIQNQBS-BKUYFWCQSA-N -1 0 507.384 5.197 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000033355509 553935223 /nfs/dbraw/zinc/93/52/23/553935223.db2.gz MHBARUJOUMETIP-UFFVCSGVSA-N -1 0 551.437 5.041 50 10 KKCARM Cc1ccc(OCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)c(C)c1 ZINC000097969517 553941954 /nfs/dbraw/zinc/94/19/54/553941954.db2.gz IBNBTXKKBDHZJW-IWIPYMOSSA-N -1 0 528.008 6.170 50 10 KKCARM CC(C)(C)c1ccc(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000097970952 553959817 /nfs/dbraw/zinc/95/98/17/553959817.db2.gz IMASPOZGASPTMJ-ZXVVBBHZSA-N -1 0 539.607 6.418 50 10 KKCARM COc1ccc([C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1OCc1ccc(C(C)C)cc1 ZINC000097971960 553964576 /nfs/dbraw/zinc/96/45/76/553964576.db2.gz NLVPZYHNNHBKTN-XMMPIXPASA-N -1 0 578.617 7.023 50 10 biogenic KKCARM COc1cccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)c1OCc1ccc(C(C)C)cc1 ZINC000097972083 553965693 /nfs/dbraw/zinc/96/56/93/553965693.db2.gz BBUXXPRTIXHYTG-HSZRJFAPSA-N -1 0 594.616 6.729 50 10 biogenic KKCARM O=C([O-])CCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S ZINC000097990682 554028721 /nfs/dbraw/zinc/02/87/21/554028721.db2.gz OXTGBIMNIRMVBK-UQQQWYQISA-N -1 0 519.644 5.911 50 10 KKCARM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3cccc(Cl)c3)N=C2C)ccc1Cl ZINC000100041062 554192181 /nfs/dbraw/zinc/19/21/81/554192181.db2.gz FDHULDKYQKRREM-PMICNGQHSA-N -1 0 579.875 7.084 50 10 KKCARM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3cccc(Cl)c3)N=C2C)ccc1Cl ZINC000100041059 554192216 /nfs/dbraw/zinc/19/22/16/554192216.db2.gz FDHULDKYQKRREM-KZSQTELISA-N -1 0 579.875 7.084 50 10 KKCARM CC(=Nc1ccc(Oc2ccc(Br)cc2)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000100095089 554215391 /nfs/dbraw/zinc/21/53/91/554215391.db2.gz JEUSYUNDKOOLSV-KGENOOAVSA-N -1 0 573.394 7.502 50 10 KKCARM CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)cc1 ZINC000100191727 554244777 /nfs/dbraw/zinc/24/47/77/554244777.db2.gz NGNAKLQRDWIUJM-SFQUDFHCSA-N -1 0 515.850 5.396 50 10 KKCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C\c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000100193573 554245418 /nfs/dbraw/zinc/24/54/18/554245418.db2.gz DFOJOEXNNJPONE-RRAHZORUSA-N -1 0 544.010 7.131 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCc1cccc2ccccc21 ZINC000100193050 554245539 /nfs/dbraw/zinc/24/55/39/554245539.db2.gz WVCNUSZTCONDTM-OYKKKHCWSA-N -1 0 571.427 6.165 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1 ZINC000100222871 554252007 /nfs/dbraw/zinc/25/20/07/554252007.db2.gz DBRNMGXAPTVXOW-BUVRLJJBSA-N -1 0 594.495 6.950 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000100230455 554256332 /nfs/dbraw/zinc/25/63/32/554256332.db2.gz KHOKGJRTPOZMMD-NDENLUEZSA-N -1 0 585.907 6.220 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OCc1ccccc1Cl ZINC000038216492 554274376 /nfs/dbraw/zinc/27/43/76/554274376.db2.gz MRCWRYYOCBKSQJ-RGVLZGJSSA-N -1 0 616.839 6.656 50 10 KKCARM O=C([O-])c1ccccc1-c1ccc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)o1 ZINC000100387921 554365216 /nfs/dbraw/zinc/36/52/16/554365216.db2.gz CKRHAMDSBHYHFK-VCHYOVAHSA-N -1 0 534.402 5.890 50 10 KKCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc(Br)cc1 ZINC000100525132 554409877 /nfs/dbraw/zinc/40/98/77/554409877.db2.gz KCYSZQXPZKZJDA-GSWFEHRJSA-N -1 0 519.222 6.210 50 10 KKCARM COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2cccc3ccccc32)c1=O ZINC000100573464 554422517 /nfs/dbraw/zinc/42/25/17/554422517.db2.gz HEIDXABPRHDFTE-BWAHOGKJSA-N -1 0 526.618 5.676 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Br)cc2)o1 ZINC000100774290 554471942 /nfs/dbraw/zinc/47/19/42/554471942.db2.gz NTTSQVPEPCHEPC-BOPFTXTBSA-N -1 0 516.145 5.138 50 10 KKCARM O=C([O-])CCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S ZINC000100779103 554472177 /nfs/dbraw/zinc/47/21/77/554472177.db2.gz SLYFXBSGBQEELF-MRCUWXFGSA-N -1 0 545.480 5.212 50 10 KKCARM Cc1cc(C)c(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)cc1C ZINC000100821949 554481209 /nfs/dbraw/zinc/48/12/09/554481209.db2.gz YMSBSKQQGHVULD-QFIPXVFZSA-N -1 0 537.556 5.438 50 10 KKCARM O=C([O-])CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S ZINC000100838477 554485961 /nfs/dbraw/zinc/48/59/61/554485961.db2.gz OUFRQWUGZYNGRC-USHMODERSA-N -1 0 601.725 7.104 50 10 KKCARM CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)cc1 ZINC000100871841 554499960 /nfs/dbraw/zinc/49/99/60/554499960.db2.gz LKQPLVWEBFFBJR-SWKFRHMKSA-N -1 0 619.853 8.371 50 10 KKCARM Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)[O-])C3=O)c3ccccc32)c(C)c1 ZINC000100893178 554512898 /nfs/dbraw/zinc/51/28/98/554512898.db2.gz LMYUGLZYFSGDKU-ZIADKAODSA-N -1 0 607.798 6.456 50 10 KKCARM Cc1ccc(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)cc1 ZINC000100963393 554542972 /nfs/dbraw/zinc/54/29/72/554542972.db2.gz OJSSXQDTPDLQSP-XYGWBWBKSA-N -1 0 528.008 6.047 50 10 KKCARM O=c1c(N=Nc2ccc(Br)cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1nc(-c2ccccc2)cs1 ZINC000101063731 554570952 /nfs/dbraw/zinc/57/09/52/554570952.db2.gz LFAUIRKYPNRLIB-RBGJJZJSSA-N -1 0 547.394 6.384 50 10 KKCARM O=c1c(N=Nc2ccc(Br)cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1nc(-c2ccccc2)cs1 ZINC000101063732 554570961 /nfs/dbraw/zinc/57/09/61/554570961.db2.gz LFAUIRKYPNRLIB-XJPNONJMSA-N -1 0 547.394 6.384 50 10 KKCARM Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCCCCC(=O)[O-])C3=O)c(N3CCC(Cc4ccccc4)CC3)nc12 ZINC000101123920 554644419 /nfs/dbraw/zinc/64/44/19/554644419.db2.gz UYPLAKCQSSGNEV-LKUDQCMESA-N -1 0 590.771 5.308 50 10 KKCARM CCOc1cc(/C=C2/SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000101124729 554644830 /nfs/dbraw/zinc/64/48/30/554644830.db2.gz NCCDPJWUHMUMFC-CRYHJCRISA-N -1 0 540.062 6.345 50 10 KKCARM COC(=O)Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1cc(C(F)(F)F)ccc1Cl ZINC000101138971 554652304 /nfs/dbraw/zinc/65/23/04/554652304.db2.gz CNNLSPRIIREAHI-YBFXNURJSA-N -1 0 508.909 5.620 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000101496793 554787101 /nfs/dbraw/zinc/78/71/01/554787101.db2.gz IVVJOQPLOBWBGA-NDENLUEZSA-N -1 0 527.802 5.542 50 10 KKCARM Cc1cccc(N2C(=O)/C(=C\c3cc(Br)c(Sc4ccc(Cl)cc4)o3)C(=O)[N-]C2=S)c1C ZINC000103700846 555463841 /nfs/dbraw/zinc/46/38/41/555463841.db2.gz LLOPNRBMJWBRIQ-YVLHZVERSA-N -1 0 547.883 6.295 50 10 KKCARM O=C([O-])c1cccc(N2C(=O)/C(=C\c3ccccc3OCCOc3ccc([N+](=O)[O-])cc3)SC2=S)c1 ZINC000103704956 555464453 /nfs/dbraw/zinc/46/44/53/555464453.db2.gz QVSXFVQUXWDHJW-PXLXIMEGSA-N -1 0 522.560 5.157 50 10 KKCARM COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O ZINC000107637636 571420640 /nfs/dbraw/zinc/42/06/40/571420640.db2.gz LPPPTGYYRFQEQZ-XQNSMLJCSA-N -1 0 504.612 5.140 50 10 KKCARM Cc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1 ZINC000108085488 571422256 /nfs/dbraw/zinc/42/22/56/571422256.db2.gz FDYJQUYBICWGGY-ZHZULCJRSA-N -1 0 549.867 5.844 50 10 KKCARM CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\c1c([O-])n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O ZINC000108416560 571423640 /nfs/dbraw/zinc/42/36/40/571423640.db2.gz DJMRQFQARHPSNO-JJIBRWJFSA-N -1 0 508.603 5.486 50 10 KKCARM COC(=O)C[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108448502 571424298 /nfs/dbraw/zinc/42/42/98/571424298.db2.gz FYYULDKXGGMKEA-IBGZPJMESA-N -1 0 560.643 6.572 50 10 biogenic KKCARM COC(=O)C[C@@H](c1ccccc1OCCc1ccc(OC)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108449027 571424554 /nfs/dbraw/zinc/42/45/54/571424554.db2.gz PYSHFRONZRCDKZ-DEOSSOPVSA-N -1 0 582.605 5.902 50 10 biogenic KKCARM CCCCCc1ccc(OCC(=O)Nc2cccc(C(=O)Nc3[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(OC)cc3)c2)c(CCCCC)c1 ZINC000150600033 571522541 /nfs/dbraw/zinc/52/25/41/571522541.db2.gz DDWIKICFKPBVRB-HMGYHPHNSA-N -1 0 806.191 10.381 50 10 KKCARM COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150653435 571526031 /nfs/dbraw/zinc/52/60/31/571526031.db2.gz GUELXRCPQPFYIP-QFIPXVFZSA-N -1 0 644.629 5.322 50 10 biogenic KKCARM CCC(=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-] ZINC000150662184 571527706 /nfs/dbraw/zinc/52/77/06/571527706.db2.gz GEQICLPJNBZNFU-UHFFFAOYSA-O -1 0 743.996 7.882 50 10 KKCARM CCC(=C\c1sc2cc(OC)c(C)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccc3ccccc3c2N1CCCS(=O)(=O)[O-] ZINC000685944380 1070940487 /nfs/dbraw/zinc/94/04/87/1070940487.db2.gz GCXCVLCTBNOXPE-UHFFFAOYSA-O -1 0 675.896 6.462 50 10 KKCARM COc1ccc(CCOc2cccc([C@H](CC(=O)N3CCOCC3)c3c(=O)c(O)c([O-])c4c(O)cc(-c5ccccc5)oc3-4)c2)cc1 ZINC000217841437 1071292764 /nfs/dbraw/zinc/29/27/64/1071292764.db2.gz KVFFOQRZZFJXMH-NDEPHWFRSA-N -1 0 637.685 5.588 50 10 biogenic KKCARM CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)ccc1Cl ZINC000100365589 193902997 /nfs/dbraw/zinc/90/29/97/193902997.db2.gz XUJMVVNANKMFTN-CIAFOILYSA-N -1 0 554.964 5.150 50 10 KKCARM O=C(Cn1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21)N1CCCC1 ZINC000000634780 551505918 /nfs/dbraw/zinc/50/59/18/551505918.db2.gz MIABPOYRBRRLEK-SFQUDFHCSA-N -1 0 527.433 5.242 50 10 KKCARM CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4Cl)C3=O)c2C)c1 ZINC000000977447 551591493 /nfs/dbraw/zinc/59/14/93/551591493.db2.gz XTQGKNRSPPKAGB-UDWIEESQSA-N -1 0 526.376 6.084 50 10 KKCARM Cc1cc(Cl)ccc1OCCn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000001256324 551633207 /nfs/dbraw/zinc/63/32/07/551633207.db2.gz QZHYSHBHRQBJEL-HAHDFKILSA-N -1 0 517.944 6.328 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cn(Cc2ccccc2F)c2ccccc12 ZINC000001294991 551637255 /nfs/dbraw/zinc/63/72/55/551637255.db2.gz VOPYBQLEOOUTHG-BKUYFWCQSA-N -1 0 518.342 6.098 50 10 KKCARM CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Br)c2[O-])N3)C1 ZINC000002062245 551743439 /nfs/dbraw/zinc/74/34/39/551743439.db2.gz UPYGXEQPDWITFU-XLFHBGCDSA-N -1 0 514.283 5.984 50 10 KKCARM COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(Oc5ccc([N+](=O)[O-])cn5)cc4)c3C)C(=O)[N-]C2=S)c(OC)c1 ZINC000002116566 551769357 /nfs/dbraw/zinc/76/93/57/551769357.db2.gz DJLMYBQTTADDCA-ZVHZXABRSA-N -1 0 599.625 5.038 50 10 KKCARM COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(Oc5ccc([N+](=O)[O-])cn5)cc4)c3C)C(=O)[N-]C2=S)c(OC)c1 ZINC000002116572 551769394 /nfs/dbraw/zinc/76/93/94/551769394.db2.gz DJLMYBQTTADDCA-OYKKKHCWSA-N -1 0 599.625 5.038 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000002156138 551779671 /nfs/dbraw/zinc/77/96/71/551779671.db2.gz TUPHHVJZWJBADF-CXUHLZMHSA-N -1 0 538.206 6.167 50 10 KKCARM Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)N(c3ccccc3)C2=S)cc1C ZINC000002187679 551788162 /nfs/dbraw/zinc/78/81/62/551788162.db2.gz UKLZKKVQJSWQJQ-KOEQRZSOSA-N -1 0 522.582 6.010 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4cccc(OC)c4)c4ccccc34)C2=O)cc1 ZINC000002213748 551794628 /nfs/dbraw/zinc/79/46/28/551794628.db2.gz TWHAPXVPMASUIQ-OVVQPSECSA-N -1 0 523.589 5.552 50 10 KKCARM CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3cc(Cl)ccc3Cl)C2=O)cc1 ZINC000002235107 551798386 /nfs/dbraw/zinc/79/83/86/551798386.db2.gz QPFVBOZEPXMHJY-JMMZKRSASA-N -1 0 526.420 6.258 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 ZINC000002240809 551799178 /nfs/dbraw/zinc/79/91/78/551799178.db2.gz QTQARUNMDXSEGZ-UDWIEESQSA-N -1 0 524.791 7.157 50 10 KKCARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(Oc3ccc(N)cc3)cc2)cc1 ZINC000002273216 551805309 /nfs/dbraw/zinc/80/53/09/551805309.db2.gz UFRBYXUUCMYGBP-UHFFFAOYSA-N -1 0 540.605 5.507 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S ZINC000002665857 552151694 /nfs/dbraw/zinc/15/16/94/552151694.db2.gz ZEXIJCTZWCBBIC-OYKKKHCWSA-N -1 0 562.072 6.058 50 10 KKCARM O=C([O-])CCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S ZINC000002672285 552153602 /nfs/dbraw/zinc/15/36/02/552153602.db2.gz SAJGHAPYYFNLGX-MRCUWXFGSA-N -1 0 501.029 5.103 50 10 KKCARM O=C1C(=Cc2cc(Br)c([O-])c(Br)c2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000003664657 552408589 /nfs/dbraw/zinc/40/85/89/552408589.db2.gz CMVTYVQDGWKIBI-UHFFFAOYSA-N -1 0 558.251 5.666 50 10 KKCARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1 ZINC000003671810 552412503 /nfs/dbraw/zinc/41/25/03/552412503.db2.gz HDOMZFORNGJUSX-QOMWVZHYSA-N -1 0 543.623 7.622 50 10 KKCARM O=C([O-])c1cccc(Nc2cc(N3CCN(c4ccc(F)cc4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000003742032 552413472 /nfs/dbraw/zinc/41/34/72/552413472.db2.gz KVDMNFHHFSOYQW-UHFFFAOYSA-N -1 0 534.547 5.947 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000006600421 552602649 /nfs/dbraw/zinc/60/26/49/552602649.db2.gz DGPLFKUKYTVAMQ-HZHRSRAPSA-N -1 0 577.475 6.391 50 10 KKCARM O=c1c(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)c([O-])n(-c2ccccc2)c(=S)n1-c1ccccc1 ZINC000008403752 553006420 /nfs/dbraw/zinc/00/64/20/553006420.db2.gz AQXSRGZSKFTNKV-UHFFFAOYSA-N -1 0 602.697 5.812 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCCOc1ccc(C)cc1 ZINC000008453127 553065751 /nfs/dbraw/zinc/06/57/51/553065751.db2.gz FXHCSWQCKQJZTL-XQNSMLJCSA-N -1 0 551.437 5.466 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 ZINC000008712153 553126182 /nfs/dbraw/zinc/12/61/82/553126182.db2.gz AJMKBXLDXLXWKL-GIJQJNRQSA-N -1 0 503.288 5.517 50 10 KKCARM COc1cccc(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000008737997 553130814 /nfs/dbraw/zinc/13/08/14/553130814.db2.gz AJDOAYXMFRBXPH-PCLIKHOPSA-N -1 0 513.525 5.765 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(CCOc2ccc(Cl)cc2)c2ccccc12 ZINC000008739460 553131354 /nfs/dbraw/zinc/13/13/54/553131354.db2.gz JABWVHUWPJJWMB-HAHDFKILSA-N -1 0 503.917 6.020 50 10 KKCARM Cc1cc(C)cc(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000008741347 553132701 /nfs/dbraw/zinc/13/27/01/553132701.db2.gz HDSFDGPIKAAZQT-YZSQISJMSA-N -1 0 511.553 5.737 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(CCCOc2ccccc2Cl)c2ccccc12 ZINC000008744296 553134248 /nfs/dbraw/zinc/13/42/48/553134248.db2.gz MKTJGFQVLXLEQR-CJLVFECKSA-N -1 0 517.944 5.774 50 10 KKCARM O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C=C2c2ccccc2)cc1 ZINC000008872184 553172656 /nfs/dbraw/zinc/17/26/56/553172656.db2.gz PTNVXMRZJRXBHR-LTGZKZEYSA-N -1 0 512.359 6.879 50 10 KKCARM O=C([O-])c1cc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)ccc1Cl ZINC000008872207 553172696 /nfs/dbraw/zinc/17/26/96/553172696.db2.gz XHKOSENLBQIKTQ-XMHGGMMESA-N -1 0 512.905 6.678 50 10 KKCARM COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O ZINC000008935262 553193538 /nfs/dbraw/zinc/19/35/38/553193538.db2.gz WFDKEWKAHYMZHN-PXLXIMEGSA-N -1 0 511.003 5.176 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1 ZINC000008997368 553197741 /nfs/dbraw/zinc/19/77/41/553197741.db2.gz NQISIONSFZBFDV-YZSQISJMSA-N -1 0 512.034 7.086 50 10 KKCARM Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C2=O)cc1C ZINC000009232979 553224077 /nfs/dbraw/zinc/22/40/77/553224077.db2.gz JGMOAZKVEXVYNB-SRZZPIQSSA-N -1 0 510.955 5.590 50 10 KKCARM CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(Br)cc4)c3C)C2=O)cc1 ZINC000009428519 553260554 /nfs/dbraw/zinc/26/05/54/553260554.db2.gz XUXPYWHLIHKXGZ-PHQOBFFQSA-N -1 0 520.427 6.037 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(Br)cc4)o3)C2=O)cc1Cl ZINC000009428567 553260604 /nfs/dbraw/zinc/26/06/04/553260604.db2.gz AYUSFYYNKWPCGD-WJDWOHSUSA-N -1 0 501.720 5.038 50 10 KKCARM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cc(Sc3nc4ccccc4s3)c(O)c3ccccc23)ccc1Cl ZINC000011024940 553338675 /nfs/dbraw/zinc/33/86/75/553338675.db2.gz LABHJEJRIVODBQ-UHFFFAOYSA-N -1 0 544.035 6.669 50 10 KKCARM CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c1 ZINC000013748491 553487558 /nfs/dbraw/zinc/48/75/58/553487558.db2.gz AQMKCQRFILDIBO-QJOMJCCJSA-N -1 0 521.664 5.784 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc4ccccc43)C2=O)cc(Br)c1OC(C)C ZINC000015931451 553542448 /nfs/dbraw/zinc/54/24/48/553542448.db2.gz YLIGVTDWMVIZLG-WOJGMQOQSA-N -1 0 509.356 5.065 50 10 KKCARM COc1ccc(/C=C2\C(=O)N(c3cccc(C)c3)C(=O)N(c3cccc4ccccc43)C2=O)cc1C(=O)[O-] ZINC000016349475 553560864 /nfs/dbraw/zinc/56/08/64/553560864.db2.gz HOYZNQSGPQDQHO-JJIBRWJFSA-N -1 0 506.514 5.438 50 10 KKCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1C ZINC000016805152 553582712 /nfs/dbraw/zinc/58/27/12/553582712.db2.gz OZJFHTNPLDATFK-KQWNVCNZSA-N -1 0 521.664 5.703 50 10 KKCARM COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O ZINC000017950993 553600681 /nfs/dbraw/zinc/60/06/81/553600681.db2.gz ZHQVHQXBDKSYIG-JLPGSUDCSA-N -1 0 504.612 5.140 50 10 KKCARM Cc1cc(Oc2c(=O)c3ccc([O-])c(CN4C[C@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)cc(C)c1Cl ZINC000019793141 553616708 /nfs/dbraw/zinc/61/67/08/553616708.db2.gz ZBOOKWWVUREDIY-GJZGRUSLSA-N -1 0 511.924 6.189 50 10 KKCARM CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@@H](c2ccc(C(C)C)cc2)N2CCOCC2)c1[O-] ZINC000020412170 553646865 /nfs/dbraw/zinc/64/68/65/553646865.db2.gz JDOZSWAAJPXKBW-RUZDIDTESA-N -1 0 504.652 6.038 50 10 KKCARM Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(CN(Cc4ccccc4)Cc4ccccc4)c3oc2C(F)(F)F)c1 ZINC000095752900 553713286 /nfs/dbraw/zinc/71/32/86/553713286.db2.gz MGNWNVOITMREJW-UHFFFAOYSA-N -1 0 559.584 8.129 50 10 KKCARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1OCC(C)C ZINC000096114270 553724889 /nfs/dbraw/zinc/72/48/89/553724889.db2.gz IYEIYIFAPQWLCP-QGZVFWFLSA-N -1 0 518.518 5.061 50 10 biogenic KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2NCc2ccccc2)SC1=S ZINC000097947555 553787043 /nfs/dbraw/zinc/78/70/43/553787043.db2.gz IGRXBJVOTDNGNQ-GFMRDNFCSA-N -1 0 578.760 6.103 50 10 KKCARM O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3)c2)SC(=S)N1CCS(=O)(=O)[O-] ZINC000097947617 553787651 /nfs/dbraw/zinc/78/76/51/553787651.db2.gz MVIZLKHQRHPYST-UQQQWYQISA-N -1 0 577.709 5.207 50 10 KKCARM COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000025577692 553810880 /nfs/dbraw/zinc/81/08/80/553810880.db2.gz KQZBLPIXJVSYRH-NZQKXSOJSA-N -1 0 510.204 7.257 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1C ZINC000027018584 553823756 /nfs/dbraw/zinc/82/37/56/553823756.db2.gz WPFDTSXYUNEZLE-KQWNVCNZSA-N -1 0 521.664 5.703 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1cc(C)ccc1C(C)C ZINC000097957735 553847701 /nfs/dbraw/zinc/84/77/01/553847701.db2.gz POLFCVVYRXUZPI-JLPGSUDCSA-N -1 0 549.023 6.745 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1cccc(C)c1 ZINC000097957766 553848196 /nfs/dbraw/zinc/84/81/96/553848196.db2.gz YQTCSAKSPWXDPL-KQWNVCNZSA-N -1 0 565.420 6.121 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000097957741 553848200 /nfs/dbraw/zinc/84/82/00/553848200.db2.gz HQTUAYVQUATBQW-RGVLZGJSSA-N -1 0 545.806 7.131 50 10 KKCARM Cc1ccc(OCCOc2cccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)c2)cc1 ZINC000097957809 553848449 /nfs/dbraw/zinc/84/84/49/553848449.db2.gz FTDNAMBFVYBNDN-XQNSMLJCSA-N -1 0 521.367 5.722 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccccc1C ZINC000097957844 553848874 /nfs/dbraw/zinc/84/88/74/553848874.db2.gz OLXAQTNTPUXVGH-QNGOZBTKSA-N -1 0 551.393 5.731 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000097957843 553848878 /nfs/dbraw/zinc/84/88/78/553848878.db2.gz VFLPMMNUGLABTB-HMAPJEAMSA-N -1 0 565.420 6.039 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(Br)cc1 ZINC000097957925 553849671 /nfs/dbraw/zinc/84/96/71/553849671.db2.gz WDHFZRBUDVIPOY-JCMHNJIXSA-N -1 0 585.838 6.466 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1c(Cl)cccc1Cl ZINC000097958091 553851152 /nfs/dbraw/zinc/85/11/52/553851152.db2.gz FALCKZSJMYGZNC-YVLHZVERSA-N -1 0 624.702 7.894 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCCOc1cccc(C)c1 ZINC000097958544 553855603 /nfs/dbraw/zinc/85/56/03/553855603.db2.gz ZZRXJERWLOIHOK-KQWNVCNZSA-N -1 0 565.420 6.121 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccccc1OC ZINC000097958642 553856518 /nfs/dbraw/zinc/85/65/18/553856518.db2.gz UYSWHRNEOSYCJF-LTGZKZEYSA-N -1 0 536.968 5.712 50 10 KKCARM CC[C@H](C)c1ccc(OCCOc2ccc(Cl)cc2C=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000097958736 553857423 /nfs/dbraw/zinc/85/74/23/553857423.db2.gz ONMCDFGJGUFPCU-KQBNZFRXSA-N -1 0 549.023 6.827 50 10 KKCARM COc1ccccc1N1C(=O)/C(=C\c2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)SC1=S ZINC000097958964 553859355 /nfs/dbraw/zinc/85/93/55/553859355.db2.gz APVPFXLMUHDQJB-LPYMAVHISA-N -1 0 542.034 6.040 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1cccc(C)c1 ZINC000097959140 553861113 /nfs/dbraw/zinc/86/11/13/553861113.db2.gz HMTWESSDGKIGTN-BKUYFWCQSA-N -1 0 585.838 6.384 50 10 KKCARM Cc1ccc(C(C)C)c(OCCOc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2)c1 ZINC000097959186 553861318 /nfs/dbraw/zinc/86/13/18/553861318.db2.gz NPZMZZJTLAMOSH-KOEQRZSOSA-N -1 0 563.448 6.845 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(C)cc1 ZINC000097959191 553861738 /nfs/dbraw/zinc/86/17/38/553861738.db2.gz FLXYGYYTMMSPGE-HYARGMPZSA-N -1 0 535.394 6.242 50 10 KKCARM CC[C@@H](C)c1ccc(OCCOc2c(Cl)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)cc2OC)cc1 ZINC000097959202 553861784 /nfs/dbraw/zinc/86/17/84/553861784.db2.gz ONGYOYZOJAAHKX-WYRWUVFZSA-N -1 0 563.050 7.135 50 10 KKCARM Cc1ccc(C(C)C)c(OCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)c3ccccc32)c1 ZINC000097959244 553862050 /nfs/dbraw/zinc/86/20/50/553862050.db2.gz KRSCJMDAXKDTKU-ONUIUJJFSA-N -1 0 586.486 7.421 50 10 KKCARM COc1cc(Br)cc(/C=C2/C(=O)[N-]N(c3cccc(Cl)c3)C2=O)c1OCc1ccccc1 ZINC000032099518 553862691 /nfs/dbraw/zinc/86/26/91/553862691.db2.gz AZCVIVNOZLOIRN-JAIQZWGSSA-N -1 0 513.775 5.152 50 10 KKCARM CC[C@@H](C)c1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2)cc1 ZINC000097959415 553863646 /nfs/dbraw/zinc/86/36/46/553863646.db2.gz FXGIIBYOGCHSRG-KQAYJTRBSA-N -1 0 563.448 6.927 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1c(Cl)cccc1Cl ZINC000097959449 553863911 /nfs/dbraw/zinc/86/39/11/553863911.db2.gz QRHJAWFNTJKBAW-PDGQHHTCSA-N -1 0 590.257 7.240 50 10 KKCARM CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4F)c(Br)c3)C2=O)c1 ZINC000097960515 553871930 /nfs/dbraw/zinc/87/19/30/553871930.db2.gz FMMBDGMSMDKFGH-DEDYPNTBSA-N -1 0 583.410 6.471 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=Cc1cc2c(cc1Br)OCO2 ZINC000097960581 553872740 /nfs/dbraw/zinc/87/27/40/553872740.db2.gz KUMQTHMMIYNDGR-WNFQYIGGSA-N -1 0 549.421 6.152 50 10 KKCARM COC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)c2-c2ccccc2)cc1 ZINC000097960600 553873016 /nfs/dbraw/zinc/87/30/16/553873016.db2.gz RBQDTFCODYWBEM-MWAVMZGNSA-N -1 0 581.628 7.413 50 10 KKCARM O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c2ccccc21)N1CCOCC1 ZINC000097960601 553873065 /nfs/dbraw/zinc/87/30/65/553873065.db2.gz UKJCMBNCNKTDBW-MWLSYYOVSA-N -1 0 592.696 5.475 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000097960878 553873956 /nfs/dbraw/zinc/87/39/56/553873956.db2.gz UYBZLNYEAPFLKL-DEDYPNTBSA-N -1 0 555.441 5.987 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000097960951 553874372 /nfs/dbraw/zinc/87/43/72/553874372.db2.gz NSHQJIARFLDTCL-VEILYXNESA-N -1 0 622.816 7.884 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000097960948 553874434 /nfs/dbraw/zinc/87/44/34/553874434.db2.gz QKSFGOCBDDAEHO-ITYLOYPMSA-N -1 0 608.789 7.575 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000097960993 553874782 /nfs/dbraw/zinc/87/47/82/553874782.db2.gz NQBNKPKDXQABNS-BOPFTXTBSA-N -1 0 532.213 6.143 50 10 KKCARM COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000097962176 553883561 /nfs/dbraw/zinc/88/35/61/553883561.db2.gz MEYPJHOHKYOBEA-SOFYXZRVSA-N -1 0 518.827 5.520 50 10 KKCARM O=C([O-])c1cc(-c2ccc(/C=C3/SC(=O)N(Cc4cc5c(cc4Cl)OCO5)C3=O)o2)ccc1Cl ZINC000097962587 553884577 /nfs/dbraw/zinc/88/45/77/553884577.db2.gz YDTUKYYSQQCKII-IFRROFPPSA-N -1 0 518.330 5.917 50 10 KKCARM CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)c2-c2ccccc2)cc1 ZINC000097962625 553884606 /nfs/dbraw/zinc/88/46/06/553884606.db2.gz OBIAKKKMVNWSQA-OFWBYEQRSA-N -1 0 660.524 8.257 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCc4ccccc4Cl)c(OC)c3)C2=O)cc1 ZINC000097964066 553896271 /nfs/dbraw/zinc/89/62/71/553896271.db2.gz GZFHRHALNDMUIE-ODLFYWEKSA-N -1 0 527.360 6.096 50 10 KKCARM O=C1/C(=C/C=C2/Sc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)[O-])SC(=S)N1c1ccccc1 ZINC000097965507 553905187 /nfs/dbraw/zinc/90/51/87/553905187.db2.gz HFWUQXRIDPKGLU-WJVNUPORSA-N -1 0 566.751 6.334 50 10 KKCARM CCCCCCC(=O)NCCc1c(C=C2C(=O)[N-]C(=S)N(c3cccc4ccccc43)C2=O)[nH]c2ccccc21 ZINC000097966740 553910015 /nfs/dbraw/zinc/91/00/15/553910015.db2.gz GIJQCIHUPODRES-QQTULTPQSA-N -1 0 552.700 6.622 50 10 KKCARM Cc1ccc(N2C(=O)C(=Cc3cn(CCOc4cc(C)ccc4C)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000033333441 553921630 /nfs/dbraw/zinc/92/16/30/553921630.db2.gz WPKQIRILNQJEAM-UQQQWYQISA-N -1 0 509.631 6.317 50 10 KKCARM CCCOc1ccc(CN2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3ccc(C)cc3)C2=O)cc1OC ZINC000033348324 553922208 /nfs/dbraw/zinc/92/22/08/553922208.db2.gz HWQKYYCHKMYUIH-ULJHMMPZSA-N -1 0 514.578 5.874 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccc(F)cc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000033354056 553928160 /nfs/dbraw/zinc/92/81/60/553928160.db2.gz JERWHLBVLSBBGC-YVLHZVERSA-N -1 0 517.391 5.015 50 10 KKCARM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3cccc(Cl)c3)N=C2C)ccc1O ZINC000033354881 553931868 /nfs/dbraw/zinc/93/18/68/553931868.db2.gz APDUWRZTGRHJQP-YBOYZMIGSA-N -1 0 561.429 6.136 50 10 KKCARM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1cccn1-c1ccc(Br)cc1 ZINC000097968481 553932829 /nfs/dbraw/zinc/93/28/29/553932829.db2.gz STHMKADZMRQOCV-PDGQHHTCSA-N -1 0 515.161 5.509 50 10 KKCARM CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1ccc(-c2c(Br)cc([N+](=O)[O-])cc2Br)o1 ZINC000033358377 553955135 /nfs/dbraw/zinc/95/51/35/553955135.db2.gz WDAMFBKRXBJSOB-YBEGLDIGSA-N -1 0 575.169 5.884 50 10 KKCARM CC[C@H](C)c1ccccc1OCCn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000097970995 553960250 /nfs/dbraw/zinc/96/02/50/553960250.db2.gz FDCOGTJMLIRZNA-XGDNCFSYSA-N -1 0 542.035 7.394 50 10 KKCARM COc1ccc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000097971018 553960493 /nfs/dbraw/zinc/96/04/93/553960493.db2.gz FCHKPRKZGXLOHV-QRVIBDJDSA-N -1 0 536.009 5.558 50 10 KKCARM COC(=O)C[C@H](c1ccc(OCCc2ccccc2)c(OC)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971917 553963892 /nfs/dbraw/zinc/96/38/92/553963892.db2.gz UOQALGJNBNTZHG-OAQYLSRUSA-N -1 0 614.603 5.313 50 10 biogenic KKCARM COc1ccc([C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1OCc1ccc(C(C)C)cc1 ZINC000097971959 553964670 /nfs/dbraw/zinc/96/46/70/553964670.db2.gz NLVPZYHNNHBKTN-DEOSSOPVSA-N -1 0 578.617 7.023 50 10 biogenic KKCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@H](c2ccc(OCCc3ccc4c(c3)CCO4)cc2)CC(=O)O1 ZINC000097972031 553965391 /nfs/dbraw/zinc/96/53/91/553965391.db2.gz NQIOGLIHERFQSB-QHCPKHFHSA-N -1 0 578.573 5.574 50 10 biogenic KKCARM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3cccc(Cl)c3)N=C2C)ccc1Cl ZINC000100041056 554192251 /nfs/dbraw/zinc/19/22/51/554192251.db2.gz FDHULDKYQKRREM-YBOYZMIGSA-N -1 0 579.875 7.084 50 10 KKCARM CC(=Nc1cccc([N+](=O)[O-])c1)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000100094438 554215066 /nfs/dbraw/zinc/21/50/66/554215066.db2.gz WPDACGUOKNZQBZ-HAHDFKILSA-N -1 0 536.038 6.739 50 10 KKCARM COC(=O)Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1cc(C(F)(F)F)ccc1Cl ZINC000100124793 554224753 /nfs/dbraw/zinc/22/47/53/554224753.db2.gz CNNLSPRIIREAHI-ODLFYWEKSA-N -1 0 508.909 5.620 50 10 KKCARM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=C1C(=O)N(c2ccc(I)cc2)N=C1C ZINC000100147681 554230718 /nfs/dbraw/zinc/23/07/18/554230718.db2.gz ZHUKRGKKZSLLFJ-YBFXNURJSA-N -1 0 563.193 5.060 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1 ZINC000100180101 554241502 /nfs/dbraw/zinc/24/15/02/554241502.db2.gz FGHQQNJVUWGHMM-RRAHZORUSA-N -1 0 560.078 7.296 50 10 KKCARM Cc1ccc(N2C(=O)/C(=C\c3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)C(=O)[N-]C2=S)cc1 ZINC000100193613 554245403 /nfs/dbraw/zinc/24/54/03/554245403.db2.gz JBVQSAWTIIIUHB-BRPDVVIDSA-N -1 0 584.657 6.859 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C2=O)cc1 ZINC000100193580 554245479 /nfs/dbraw/zinc/24/54/79/554245479.db2.gz WQHHYZJQIUOGEJ-BRPDVVIDSA-N -1 0 574.036 7.140 50 10 KKCARM CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)c2-c2ccccc2)cc1 ZINC000100211697 554249196 /nfs/dbraw/zinc/24/91/96/554249196.db2.gz MLIJVRZRNQNALT-VAMRJTSQSA-N -1 0 595.655 6.963 50 10 KKCARM CCOc1ccc(N2C(=O)/C(=C\c3cc(-c4ccccc4)n(-c4ccccc4)c3-c3ccccc3)C(=O)[N-]C2=S)cc1 ZINC000100215861 554250254 /nfs/dbraw/zinc/25/02/54/554250254.db2.gz VUKBQZRYLDHROM-SWKFRHMKSA-N -1 0 569.686 7.041 50 10 KKCARM COc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCc4ccc([N+](=O)[O-])cc4)c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000100215983 554250406 /nfs/dbraw/zinc/25/04/06/554250406.db2.gz QTAYRUJBBHITHP-VXLYETTFSA-N -1 0 558.399 5.321 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 ZINC000100217917 554251240 /nfs/dbraw/zinc/25/12/40/554251240.db2.gz UDBACNLPZCPDDF-MFOYZWKCSA-N -1 0 519.743 6.031 50 10 KKCARM O=C1[N-]C(=O)N(c2cccc(F)c2)C(=O)/C1=C\c1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000100224063 554252430 /nfs/dbraw/zinc/25/24/30/554252430.db2.gz OVQLTVXMZIFBLT-SXGWCWSVSA-N -1 0 521.751 5.652 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000100232443 554257320 /nfs/dbraw/zinc/25/73/20/554257320.db2.gz CKMXKBLZLLQGEU-WQRHYEAKSA-N -1 0 576.281 5.835 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(I)cc1 ZINC000038216493 554274398 /nfs/dbraw/zinc/27/43/98/554274398.db2.gz ACSVYSJHAAWUQX-XKZIYDEJSA-N -1 0 539.373 5.186 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000100320552 554304825 /nfs/dbraw/zinc/30/48/25/554304825.db2.gz ATAWQNZIOQKZLP-JAIQZWGSSA-N -1 0 602.812 5.507 50 10 KKCARM COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)c(Br)cc1OCc1ccccc1 ZINC000100321200 554305508 /nfs/dbraw/zinc/30/55/08/554305508.db2.gz CXHAZCQZZDAWFC-CIAFOILYSA-N -1 0 521.367 5.541 50 10 KKCARM Cc1ccc(N2C(=O)/C(=C\c3cc(I)c([O-])c(I)c3)SC2=S)cc1C ZINC000100326574 554310346 /nfs/dbraw/zinc/31/03/46/554310346.db2.gz LRBGIEUBXZDYJX-OVCLIPMQSA-N -1 0 593.249 5.624 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3F)c(Br)c2)SC1=S ZINC000100448306 554395075 /nfs/dbraw/zinc/39/50/75/554395075.db2.gz DXCOAQJWSPFOKO-VIZOYTHASA-N -1 0 561.248 5.216 50 10 KKCARM CCCCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)N(c4ccc(Cl)c(C(=O)[O-])c4)N=C3C)o2)ccc1Cl ZINC000100540738 554413167 /nfs/dbraw/zinc/41/31/67/554413167.db2.gz RFYYQWZTBBXILG-RGEXLXHISA-N -1 0 541.387 6.715 50 10 KKCARM COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc(Br)c1OCc1ccccc1 ZINC000100725724 554456912 /nfs/dbraw/zinc/45/69/12/554456912.db2.gz CQDIEIYNIAAANQ-CIAFOILYSA-N -1 0 521.367 5.541 50 10 KKCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c(C)c1 ZINC000100839768 554487670 /nfs/dbraw/zinc/48/76/70/554487670.db2.gz AJNCNPBABXRAPD-ULJHMMPZSA-N -1 0 535.691 6.093 50 10 KKCARM COc1cc(/C=C2\SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000100856617 554493731 /nfs/dbraw/zinc/49/37/31/554493731.db2.gz HMPUVVRMANGWEC-SINAZASISA-N -1 0 526.035 5.955 50 10 KKCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)cc1F ZINC000100870745 554498122 /nfs/dbraw/zinc/49/81/22/554498122.db2.gz UVWFMNUZAADKFB-HFTWOUSFSA-N -1 0 609.789 7.874 50 10 KKCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1OC ZINC000100870999 554498464 /nfs/dbraw/zinc/49/84/64/554498464.db2.gz DQORVVSOMHNHPA-KQWNVCNZSA-N -1 0 537.663 5.403 50 10 KKCARM O=S(=O)(c1cc(Cl)cc(Cl)c1[O-])N1CCN(CCO[C@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000100901007 554514737 /nfs/dbraw/zinc/51/47/37/554514737.db2.gz HXSFCCFOLOLGRI-RUZDIDTESA-N -1 0 557.446 5.090 50 10 KKCARM COc1ccccc1OCCn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 ZINC000100961073 554542107 /nfs/dbraw/zinc/54/21/07/554542107.db2.gz SJLXMIBGYFPVGL-JCMHNJIXSA-N -1 0 529.980 5.357 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccccc4)c4ccccc34)C2=O)cc1Cl ZINC000100978334 554547268 /nfs/dbraw/zinc/54/72/68/554547268.db2.gz QNSHRQKQPRCUQV-KQWNVCNZSA-N -1 0 529.980 5.439 50 10 KKCARM COc1ccc(OCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)cc1 ZINC000100980877 554547467 /nfs/dbraw/zinc/54/74/67/554547467.db2.gz YIYIUNUXWHBJNK-IWIPYMOSSA-N -1 0 529.980 5.357 50 10 KKCARM CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3cc(Cl)ccc3Cl)C2=O)cc1 ZINC000100989879 554549885 /nfs/dbraw/zinc/54/98/85/554549885.db2.gz QPFVBOZEPXMHJY-VULIGXMUSA-N -1 0 526.420 6.054 50 10 KKCARM CC(=O)N1N=C(c2ccc(NC(=O)c3ccccc3Cl)cc2)O[C@@H]1c1cc(Br)cc([N+](=O)[O-])c1[O-] ZINC000101056086 554569482 /nfs/dbraw/zinc/56/94/82/554569482.db2.gz BNIFUUMRRKRDGW-HSZRJFAPSA-N -1 0 559.760 5.208 50 10 KKCARM COc1ccc(CN2C(=O)/C(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)SC2=S)cc1 ZINC000101099629 554586379 /nfs/dbraw/zinc/58/63/79/554586379.db2.gz IYBJSCVULQFUCE-YDZHTSKRSA-N -1 0 526.035 6.027 50 10 KKCARM COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=Cc1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O ZINC000101125138 554644794 /nfs/dbraw/zinc/64/47/94/554644794.db2.gz BYEPXFRHFNGSFT-PXLXIMEGSA-N -1 0 511.003 5.176 50 10 KKCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCCCCCCC(=O)[O-])C3=O)c(N3CCCCC3)nc12 ZINC000101333885 554733899 /nfs/dbraw/zinc/73/38/99/554733899.db2.gz YQYPHMGFQZKECC-ATJXCDBQSA-N -1 0 570.781 5.790 50 10 KKCARM CCCN(CCC)c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCCCCCCCCC(=O)[O-])C1=O ZINC000101341768 554735909 /nfs/dbraw/zinc/73/59/09/554735909.db2.gz BWWZGZOILGOLAK-LNVKXUELSA-N -1 0 572.797 6.118 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000101693143 554830988 /nfs/dbraw/zinc/83/09/88/554830988.db2.gz OPTYHVMBUMEDIT-NHDPSOOVSA-N -1 0 525.388 5.864 50 10 KKCARM Cc1ccc(C(=O)N[C@@H](Oc2ccc(/C=C3\SC(=S)N(CCC(=O)[O-])C3=O)cc2)C(Cl)(Cl)Cl)cc1 ZINC000102617697 554985001 /nfs/dbraw/zinc/98/50/01/554985001.db2.gz DUCZDVRLGNNMNI-ZIBIDDQLSA-N -1 0 573.907 5.176 50 10 KKCARM O=C([O-])CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S ZINC000102621063 554986908 /nfs/dbraw/zinc/98/69/08/554986908.db2.gz WTMNEBGUYMVODH-UYRXBGFRSA-N -1 0 528.453 5.368 50 10 KKCARM CN(C)c1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(F)cc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1 ZINC000102680691 555005365 /nfs/dbraw/zinc/00/53/65/555005365.db2.gz PBOCITCCQIVDRE-ROTAYESASA-N -1 0 527.596 6.307 50 10 KKCARM O=C([O-])CCN1N=C(c2ccccc2)/C(=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)C1=O ZINC000102938659 555167218 /nfs/dbraw/zinc/16/72/18/555167218.db2.gz JOEZZRLUEKOXAL-JJIBRWJFSA-N -1 0 502.530 5.390 50 10 KKCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cc(Br)ccc1OCCCOc1ccc(Cl)cc1 ZINC000103680101 555462246 /nfs/dbraw/zinc/46/22/46/555462246.db2.gz NWWDJEKVEDJPJY-JWGURIENSA-N -1 0 527.802 5.412 50 10 KKCARM COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108447625 571423718 /nfs/dbraw/zinc/42/37/18/571423718.db2.gz FOGQXNZGNMMQQK-HSZRJFAPSA-N -1 0 626.614 5.239 50 10 biogenic KKCARM COC(=O)C[C@H](c1cc2ccccc2n(CC(C)C)c1=O)c1c([O-])c(O)c(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000108447459 571423781 /nfs/dbraw/zinc/42/37/81/571423781.db2.gz FFSANPLSDXKSJI-HXUWFJFHSA-N -1 0 555.583 5.243 50 10 biogenic KKCARM COc1ccc(CCOc2cc([C@H]3CC(=O)Oc4cc([O-])c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)ccc2OC)cc1 ZINC000108448402 571424267 /nfs/dbraw/zinc/42/42/67/571424267.db2.gz NXJLRTWACLZUAZ-OAQYLSRUSA-N -1 0 612.587 5.362 50 10 biogenic KKCARM COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108449766 571424803 /nfs/dbraw/zinc/42/48/03/571424803.db2.gz LGBNHYANENALML-RUZDIDTESA-N -1 0 582.605 5.902 50 10 biogenic KKCARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCc1ccc(C(C)C)cc1 ZINC000108449611 571424868 /nfs/dbraw/zinc/42/48/68/571424868.db2.gz FRKHYDRDRJDJCM-QFIPXVFZSA-N -1 0 610.615 6.434 50 10 biogenic KKCARM COC(=O)C[C@@H](c1ccc(OCc2ccc(C(C)C)cc2)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108450322 571425114 /nfs/dbraw/zinc/42/51/14/571425114.db2.gz OGSJKSMGCHIGDW-SANMLTNESA-N -1 0 580.633 6.974 50 10 biogenic KKCARM COC(=O)C[C@H](c1ccc(OCc2ccc(C(C)C)cc2)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108450319 571425186 /nfs/dbraw/zinc/42/51/86/571425186.db2.gz OGSJKSMGCHIGDW-AREMUKBSSA-N -1 0 580.633 6.974 50 10 biogenic KKCARM COc1ccc(CCOc2c(OC)cccc2[C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1 ZINC000108451194 571425609 /nfs/dbraw/zinc/42/56/09/571425609.db2.gz MPOVSZKZJAHYCX-QHCPKHFHSA-N -1 0 580.589 5.951 50 10 biogenic KKCARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCc1ccccc1 ZINC000108451554 571425781 /nfs/dbraw/zinc/42/57/81/571425781.db2.gz HOVSAMZKDZJTSH-IBGZPJMESA-N -1 0 568.534 5.311 50 10 biogenic KKCARM O=C([O-])c1cc(-c2ccc(C=C3SC(=S)N(NC(=O)NC4CCCCC4)C3=O)o2)ccc1Cl ZINC000111848626 571433577 /nfs/dbraw/zinc/43/35/77/571433577.db2.gz TUQSNDRJDBGDFS-WQRHYEAKSA-N -1 0 506.005 5.046 50 10 KKCARM O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3[O-])[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000137910229 571450916 /nfs/dbraw/zinc/45/09/16/571450916.db2.gz HLDCJIGZVGRJGB-JBRSBNLGSA-N -1 0 505.357 5.903 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OCc4ccccc4)c(I)c3)C2=O)cc1 ZINC000150343305 571458891 /nfs/dbraw/zinc/45/88/91/571458891.db2.gz JRLBUXCPRRLTMX-YBFXNURJSA-N -1 0 664.237 5.450 50 10 KKCARM O=C1[N-]C(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)C1=CNc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000150356185 571463174 /nfs/dbraw/zinc/46/31/74/571463174.db2.gz GGHLRXXPTNBALP-LFIBNONCSA-N -1 0 649.335 6.100 50 10 KKCARM CCOC(=O)c1ccc(NC(=O)COc2c(Br)cc(/C=C3\C(=O)N(c4cccc(C(=O)[O-])c4)N=C3C)cc2OCC)cc1 ZINC000150391849 571474125 /nfs/dbraw/zinc/47/41/25/571474125.db2.gz WUWLKNATIJYKRK-CFRMEGHHSA-N -1 0 650.482 5.546 50 10 KKCARM CCCCCc1ccc(OCC(=O)Nc2cccc(C(=O)Nc3[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(OC)cc3)c2)c(CCCCC)c1 ZINC000150600027 571522497 /nfs/dbraw/zinc/52/24/97/571522497.db2.gz DDWIKICFKPBVRB-HDAGZQOKSA-N -1 0 806.191 10.381 50 10 KKCARM COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150652971 571525770 /nfs/dbraw/zinc/52/57/70/571525770.db2.gz JFIHYHJHQKUDKD-JOCHJYFZSA-N -1 0 656.640 5.248 50 10 biogenic KKCARM CCC(=C\c1sc2cc(OC)c3ccccc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2cc(OC)c3ccccc3c2N1CCCS(=O)(=O)[O-] ZINC000150662097 571527680 /nfs/dbraw/zinc/52/76/80/571527680.db2.gz YWLCFQSXHITKOQ-UHFFFAOYSA-O -1 0 741.955 7.315 50 10 KKCARM O=C([O-])CCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccc(F)cc3)c2)SC1=S ZINC000102474315 1069704802 /nfs/dbraw/zinc/70/48/02/1069704802.db2.gz GMXSTAJUVZMRHB-YZSQISJMSA-N -1 0 573.671 6.323 50 10 KKCARM Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(F)(F)F)c4)o3)C(=O)[N-]C2=S)cc1C ZINC000000680394 551524085 /nfs/dbraw/zinc/52/40/85/551524085.db2.gz CMXVSRJAZAITKK-GZTJUZNOSA-N -1 0 504.917 6.067 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(I)cc1 ZINC000000829453 551545792 /nfs/dbraw/zinc/54/57/92/551545792.db2.gz VPWZUTYTECVDTN-DEDYPNTBSA-N -1 0 527.387 5.370 50 10 KKCARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000000980555 551591807 /nfs/dbraw/zinc/59/18/07/551591807.db2.gz RTRVWQUUXVXBJG-LDADJPATSA-N -1 0 520.330 5.090 50 10 KKCARM CCCOc1ccc(CN2C(=O)[N-]C(=O)/C(=C\c3ccccc3OCc3ccc(C)cc3)C2=O)cc1OC ZINC000002094155 551760263 /nfs/dbraw/zinc/76/02/63/551760263.db2.gz HWQKYYCHKMYUIH-JJIBRWJFSA-N -1 0 514.578 5.033 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000002180307 551784975 /nfs/dbraw/zinc/78/49/75/551784975.db2.gz CCJRIAWOLNZIEB-VCHYOVAHSA-N -1 0 517.796 6.086 50 10 KKCARM Cc1cc(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)ccc1Cl ZINC000002193543 551791572 /nfs/dbraw/zinc/79/15/72/551791572.db2.gz XDXBVMWVZNUOHM-HAHDFKILSA-N -1 0 517.969 5.327 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cn(Cc2c(Cl)cccc2Cl)c2ccccc12 ZINC000002213160 551794445 /nfs/dbraw/zinc/79/44/45/551794445.db2.gz YOFCORNHWLYTME-UNOMPAQXSA-N -1 0 508.336 5.802 50 10 KKCARM CC(C)(C)c1ccc(OCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000002236323 552082549 /nfs/dbraw/zinc/08/25/49/552082549.db2.gz BYMUPGSJBVEUSG-ITYLOYPMSA-N -1 0 525.580 5.823 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1Cl ZINC000002261256 552084367 /nfs/dbraw/zinc/08/43/67/552084367.db2.gz WZMCYMCNNYJVNA-NDENLUEZSA-N -1 0 514.028 5.267 50 10 KKCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)c(C)c1 ZINC000002363139 552102982 /nfs/dbraw/zinc/10/29/82/552102982.db2.gz NHXASFJCYNEZJG-JCMHNJIXSA-N -1 0 507.637 5.312 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c(C)c1 ZINC000002671910 552153414 /nfs/dbraw/zinc/15/34/14/552153414.db2.gz YMBRNYARVYGTKY-JCMHNJIXSA-N -1 0 507.637 5.312 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(I)cc1 ZINC000002917039 552217787 /nfs/dbraw/zinc/21/77/87/552217787.db2.gz SAWAFZPPAWXTOJ-RGVLZGJSSA-N -1 0 561.832 5.183 50 10 KKCARM O=C1[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000002971119 552244026 /nfs/dbraw/zinc/24/40/26/552244026.db2.gz KGPZIGKNVLPNIP-DJKKODMXSA-N -1 0 546.750 5.800 50 10 KKCARM Cc1cc(C)c(-c2csc([N-]S(=O)(=O)c3cc(Br)ccc3Br)n2)c(C)c1 ZINC000003316109 552353957 /nfs/dbraw/zinc/35/39/57/552353957.db2.gz PXANZODVRSEWIS-UHFFFAOYSA-N -1 0 516.280 6.061 50 10 KKCARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1 ZINC000003671809 552412500 /nfs/dbraw/zinc/41/25/00/552412500.db2.gz HDOMZFORNGJUSX-LHLOQNFPSA-N -1 0 543.623 6.782 50 10 KKCARM O=C([O-])c1cccc(Nc2cc(N3CCN(c4ccccc4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000003742008 552413528 /nfs/dbraw/zinc/41/35/28/552413528.db2.gz SDQYAJUPGGNSBA-UHFFFAOYSA-N -1 0 516.557 5.808 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000006075447 552527437 /nfs/dbraw/zinc/52/74/37/552527437.db2.gz WWKCSBOUBBLXQQ-HZHRSRAPSA-N -1 0 502.542 5.377 50 10 KKCARM CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)c2-c2ccccc2)cc1 ZINC000006089602 552532327 /nfs/dbraw/zinc/53/23/27/552532327.db2.gz MLIJVRZRNQNALT-DFKUXCBWSA-N -1 0 595.655 7.803 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000008437014 553031136 /nfs/dbraw/zinc/03/11/36/553031136.db2.gz WHEJDCGKPUCPIU-YZSQISJMSA-N -1 0 673.658 7.189 50 10 KKCARM O=C1[N-]N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(OCc2ccccc2F)cc1OCc1ccccc1F ZINC000008438484 553034277 /nfs/dbraw/zinc/03/42/77/553034277.db2.gz PWNNUPUIWCNEBZ-MYYYXRDXSA-N -1 0 530.502 5.723 50 10 KKCARM Cc1ccc(N2C(=O)/C(=C\c3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C(=O)[N-]C2=S)cc1 ZINC000008440540 553037931 /nfs/dbraw/zinc/03/79/31/553037931.db2.gz MLVDNEHFKVEGJX-BRPDVVIDSA-N -1 0 574.105 7.604 50 10 KKCARM CCOC(=O)c1c(N=Cc2c(C)[n-]n(-c3ccc(I)cc3)c2=O)sc2c1CCCC2 ZINC000008441066 553039531 /nfs/dbraw/zinc/03/95/31/553039531.db2.gz MAIMFTYGEKUQIW-ATVHPVEESA-N -1 0 535.407 5.127 50 10 KKCARM CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1cc(Br)cc(Br)c1OC(C)C ZINC000008443657 553047517 /nfs/dbraw/zinc/04/75/17/553047517.db2.gz XEOJIKCXWHQNGU-MFOYZWKCSA-N -1 0 522.193 5.503 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1 ZINC000008444816 553052060 /nfs/dbraw/zinc/05/20/60/553052060.db2.gz PFFKEDACZSGSNT-GDNBJRDFSA-N -1 0 511.308 6.104 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000008451348 553060804 /nfs/dbraw/zinc/06/08/04/553060804.db2.gz LDEVPQMSCUGJDO-OYKKKHCWSA-N -1 0 557.563 5.160 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000008451455 553061113 /nfs/dbraw/zinc/06/11/13/553061113.db2.gz ICAQPSHHGFEERT-PCLIKHOPSA-N -1 0 659.631 6.881 50 10 KKCARM O=C1/C(=C\c2cc(Cl)ccc2Cl)SC(=S)N1c1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000008648183 553106849 /nfs/dbraw/zinc/10/68/49/553106849.db2.gz FYFAGQFQWFEWGX-MHWRWJLKSA-N -1 0 528.489 5.657 50 10 KKCARM CC(=Nc1ccccc1Oc1ccccc1)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000008695543 553121838 /nfs/dbraw/zinc/12/18/38/553121838.db2.gz PSXGWGUTDFUJFO-BRPDVVIDSA-N -1 0 583.138 8.623 50 10 KKCARM COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(-c5ccccc5)cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000008695550 553121950 /nfs/dbraw/zinc/12/19/50/553121950.db2.gz XIQMMLKSGAUSLM-OVVQPSECSA-N -1 0 507.615 5.601 50 10 KKCARM CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4Cl)c4ccccc34)C2=O)cc1 ZINC000008744557 553134126 /nfs/dbraw/zinc/13/41/26/553134126.db2.gz CHCBKVKAMQAIBB-DUYBAWCLSA-N -1 0 512.009 7.363 50 10 KKCARM O=C([O-])[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S ZINC000008763369 553137826 /nfs/dbraw/zinc/13/78/26/553137826.db2.gz UEBMDVYCTCYUQY-GQEMFKIVSA-N -1 0 500.395 5.736 50 10 KKCARM CC[C@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)cc2)cc1 ZINC000008843097 553165285 /nfs/dbraw/zinc/16/52/85/553165285.db2.gz YQLFJBNLJWSNPE-KFBSOOBASA-N -1 0 514.578 5.333 50 10 KKCARM CCOC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000008914145 553185766 /nfs/dbraw/zinc/18/57/66/553185766.db2.gz OHNYAZPKPWWAJZ-XNTDXEJSSA-N -1 0 502.379 5.183 50 10 KKCARM CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009076574 553207924 /nfs/dbraw/zinc/20/79/24/553207924.db2.gz DGSBOGMHYMATJV-GGMSWHNTSA-N -1 0 507.590 5.900 50 10 KKCARM O=C1/C(=C\c2cc(Br)c([O-])c([N+](=O)[O-])c2)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000009296592 553235764 /nfs/dbraw/zinc/23/57/64/553235764.db2.gz SKJFDESJEWVAAZ-AWNIVKPZSA-N -1 0 505.293 5.488 50 10 KKCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(Br)cc4)cc3)C2=O)c1 ZINC000009310920 553239303 /nfs/dbraw/zinc/23/93/03/553239303.db2.gz NPUDHSHXRSXJGG-OEAKJJBVSA-N -1 0 505.368 5.311 50 10 KKCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1 ZINC000009330841 553242703 /nfs/dbraw/zinc/24/27/03/553242703.db2.gz YBUORFIYBWKHBX-JWGURIENSA-N -1 0 507.637 5.394 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccccc4OC)c4ccccc34)C2=O)cc1 ZINC000009427958 553260232 /nfs/dbraw/zinc/26/02/32/553260232.db2.gz AGEHLDGKQGGRHS-PLRJNAJWSA-N -1 0 523.589 5.348 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccc(C(C)(C)C)cc3)C2=O)cc1Cl ZINC000009458507 553266569 /nfs/dbraw/zinc/26/65/69/553266569.db2.gz HMVWJXZHEDQVDV-XQNSMLJCSA-N -1 0 506.002 5.493 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCCOc1cccc(C)c1 ZINC000009659990 553293278 /nfs/dbraw/zinc/29/32/78/553293278.db2.gz YJDMFAGFWVYBOL-HMAPJEAMSA-N -1 0 520.969 5.090 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccc(C2CCCCC2)cc1 ZINC000009678784 553295789 /nfs/dbraw/zinc/29/57/89/553295789.db2.gz SZFMCMJLODZRMZ-NHFJDJAPSA-N -1 0 512.606 5.662 50 10 KKCARM CCOC(=O)C1CCN(c2cc(Nc3ccc(C(=O)[O-])cc3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009780540 553307517 /nfs/dbraw/zinc/30/75/17/553307517.db2.gz VWXRUZKKHXLMPE-UHFFFAOYSA-N -1 0 511.534 5.261 50 10 KKCARM CC(C)(C)c1ccc(OCCOc2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 ZINC000012349524 553358831 /nfs/dbraw/zinc/35/88/31/553358831.db2.gz QWWFKJDFFRTCRS-XIEYBQDHSA-N -1 0 518.997 5.762 50 10 KKCARM CC[C@@H](C)c1ccccc1OCCn1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000013660103 553480630 /nfs/dbraw/zinc/48/06/30/553480630.db2.gz OIVHJCALYFGETF-AUFPJITRSA-N -1 0 511.578 5.489 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1 ZINC000013801196 553491356 /nfs/dbraw/zinc/49/13/56/553491356.db2.gz MMLYVWUQICLCLE-JWGURIENSA-N -1 0 507.637 5.394 50 10 KKCARM Cc1cccc(Cn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)c3ccccc32)c1 ZINC000013810195 553492179 /nfs/dbraw/zinc/49/21/79/553492179.db2.gz DDCXXMSNVWLQCX-UCQKPKSFSA-N -1 0 514.379 6.267 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1F ZINC000013897053 553494853 /nfs/dbraw/zinc/49/48/53/553494853.db2.gz MNXULLLGUGCAEA-XDHOZWIPSA-N -1 0 511.347 5.027 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1C ZINC000013941953 553496665 /nfs/dbraw/zinc/49/66/65/553496665.db2.gz ZTLOUMHRDFJULK-JCMHNJIXSA-N -1 0 506.986 5.275 50 10 KKCARM Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)ccc1OC(C)C ZINC000016742117 553580181 /nfs/dbraw/zinc/58/01/81/553580181.db2.gz DWUOGMIHVKUQCA-HMAPJEAMSA-N -1 0 507.637 5.311 50 10 KKCARM CCOc1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(OC)c(Cl)c4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238595 553624329 /nfs/dbraw/zinc/62/43/29/553624329.db2.gz HSNRDAAQOMDHGI-BOPFTXTBSA-N -1 0 511.874 5.422 50 10 KKCARM CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@H](c2ccc(C(C)C)cc2)N2CCOCC2)c1[O-] ZINC000020412169 553646897 /nfs/dbraw/zinc/64/68/97/553646897.db2.gz JDOZSWAAJPXKBW-VWLOTQADSA-N -1 0 504.652 6.038 50 10 KKCARM CCCCCCc1cc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c(CN2C[C@@H](C)O[C@@H](C)C2)c1[O-] ZINC000095663422 553706694 /nfs/dbraw/zinc/70/66/94/553706694.db2.gz HGQQZUZXPOBSOV-OYRHEFFESA-N -1 0 561.641 7.659 50 10 KKCARM COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C(C)C)ccc1OCCc1ccccc1 ZINC000096113967 553724746 /nfs/dbraw/zinc/72/47/46/553724746.db2.gz YWICFFSDSXTBTK-UHFFFAOYSA-N -1 0 525.561 5.913 50 10 biogenic KKCARM COc1ccc(N2CCN([C@@H](c3sc4nc(C)nn4c3[O-])c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000022627327 553748416 /nfs/dbraw/zinc/74/84/16/553748416.db2.gz ZKGCIOLYCQBPHO-HXUWFJFHSA-N -1 0 504.443 5.032 50 10 KKCARM O=C([O-])CCC(=O)Nc1ccc(S[C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)cc1 ZINC000022825627 553752817 /nfs/dbraw/zinc/75/28/17/553752817.db2.gz QHNZEIYWQYKDMR-SPMBKGGMSA-N -1 0 502.552 5.330 50 10 KKCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1Cl ZINC000097946507 553779787 /nfs/dbraw/zinc/77/97/87/553779787.db2.gz GCFAZPAWVWDFMS-KQWNVCNZSA-N -1 0 556.109 6.438 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)cc1 ZINC000097947110 553783634 /nfs/dbraw/zinc/78/36/34/553783634.db2.gz HDQYRXUSEMWDPI-FAJYDZGRSA-N -1 0 605.826 8.125 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2NC[C@H](O)c2ccccc2)SC1=S ZINC000097947750 553788601 /nfs/dbraw/zinc/78/86/01/553788601.db2.gz DVTJQSGTHGAZEB-AGODIQTPSA-N -1 0 608.786 5.637 50 10 KKCARM Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(Nc4ccc(S(=O)(=O)[O-])cc4[N+](=O)[O-])cc3)c(C)c2)cc1 ZINC000097950094 553803402 /nfs/dbraw/zinc/80/34/02/553803402.db2.gz KGSAVDJVMKFBJP-ZQHSETAFSA-N -1 0 582.616 6.385 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1C ZINC000025581432 553811719 /nfs/dbraw/zinc/81/17/19/553811719.db2.gz WPFDTSXYUNEZLE-XQNSMLJCSA-N -1 0 521.664 5.703 50 10 KKCARM CC[C@H](C)c1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2OC)cc1 ZINC000097957780 553848385 /nfs/dbraw/zinc/84/83/85/553848385.db2.gz YECCTLNWLJOPIA-CXTZRUPXSA-N -1 0 593.474 6.936 50 10 KKCARM C[C@@H]1CN(Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc32)C[C@H](C)O1 ZINC000029747845 553849125 /nfs/dbraw/zinc/84/91/25/553849125.db2.gz SMKRZVBETWXZBM-BETUJISGSA-N -1 0 528.321 5.681 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000097958023 553850531 /nfs/dbraw/zinc/85/05/31/553850531.db2.gz AWXYMJMEDSITCD-RGVLZGJSSA-N -1 0 546.204 6.842 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccccc1Cl ZINC000097958052 553850782 /nfs/dbraw/zinc/85/07/82/553850782.db2.gz ABPGVZBWXLEWAP-ZDLGFXPLSA-N -1 0 576.230 6.850 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1cc(C)ccc1C ZINC000097958523 553855517 /nfs/dbraw/zinc/85/55/17/553855517.db2.gz BUWQAJKJVREWJN-XQNSMLJCSA-N -1 0 534.996 6.320 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc(C2CCCCC2)cc1 ZINC000097958659 553856542 /nfs/dbraw/zinc/85/65/42/553856542.db2.gz WDQHLGLAYPZSQL-DIBXZPPDSA-N -1 0 619.512 7.470 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccccc1C ZINC000097958680 553856807 /nfs/dbraw/zinc/85/68/07/553856807.db2.gz RUHOWRWSJCOEER-RCCKNPSSSA-N -1 0 537.410 5.075 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(C(C)(C)c2ccccc2)cc1 ZINC000097958768 553857767 /nfs/dbraw/zinc/85/77/67/553857767.db2.gz JBVPDTPODDSOOG-JBASAIQMSA-N -1 0 625.121 8.029 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1cccc(OC)c1 ZINC000097958813 553858111 /nfs/dbraw/zinc/85/81/11/553858111.db2.gz CYZPXGUTWOXHRH-HAHDFKILSA-N -1 0 581.419 5.821 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1C ZINC000097958941 553859051 /nfs/dbraw/zinc/85/90/51/553859051.db2.gz OQGKLQIYZBQRLV-MOSHPQCFSA-N -1 0 585.838 6.384 50 10 KKCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cc(Br)ccc1OCCOc1ccc(C2CCCCC2)cc1 ZINC000097959003 553859732 /nfs/dbraw/zinc/85/97/32/553859732.db2.gz ZEODZNAJBPYUPL-NHFJDJAPSA-N -1 0 561.476 6.416 50 10 KKCARM CC[C@@H](C)c1ccc(OCCOc2ccc(Br)cc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000097959080 553860356 /nfs/dbraw/zinc/86/03/56/553860356.db2.gz JKNMRAPAZIFPGN-VWBBVOOFSA-N -1 0 535.438 5.882 50 10 KKCARM CC[C@@H](C)c1ccccc1OCCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000097959412 553863626 /nfs/dbraw/zinc/86/36/26/553863626.db2.gz BBWFOUSHEQSFDQ-VWBBVOOFSA-N -1 0 563.448 6.927 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000097960544 553872263 /nfs/dbraw/zinc/87/22/63/553872263.db2.gz TUPHHVJZWJBADF-SXGWCWSVSA-N -1 0 538.206 7.007 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1cccc2ccccc21 ZINC000097960569 553872704 /nfs/dbraw/zinc/87/27/04/553872704.db2.gz OEXOQRDWBVQJCP-QRVIBDJDSA-N -1 0 638.845 7.192 50 10 KKCARM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1ccc(OCc2ccc(F)cc2)c(Br)c1 ZINC000097960622 553873067 /nfs/dbraw/zinc/87/30/67/553873067.db2.gz SUZAWDKMLOUGQZ-VXLYETTFSA-N -1 0 574.200 6.436 50 10 KKCARM CCCOc1c(Br)cc(/C=C2\SC(=S)N([N-]C(=O)c3cccs3)C2=O)cc1OCC ZINC000097961975 553881903 /nfs/dbraw/zinc/88/19/03/553881903.db2.gz VOOWZWWHRSIJDP-WJDWOHSUSA-N -1 0 527.487 5.244 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S ZINC000097962744 553885441 /nfs/dbraw/zinc/88/54/41/553885441.db2.gz FMYXBFOKBZTMBT-RQZHXJHFSA-N -1 0 597.734 5.978 50 10 KKCARM O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Br)ccc1[N-]S(=O)(=O)c1ccc(Br)c2nsnc21 ZINC000033353756 553926810 /nfs/dbraw/zinc/92/68/10/553926810.db2.gz VHPWNVZBGGEKHU-UHFFFAOYSA-N -1 0 637.162 6.576 50 10 KKCARM COc1c(Br)cc(Br)cc1C=C1C(=O)[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000097968482 553932860 /nfs/dbraw/zinc/93/28/60/553932860.db2.gz KRENNCUIIWWHHP-MLPAPPSSSA-N -1 0 548.109 5.110 50 10 KKCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccccc4C)C3=O)c1C)CCCC2 ZINC000097969448 553941172 /nfs/dbraw/zinc/94/11/72/553941172.db2.gz YCZDVWSNFPKCJX-RCCKNPSSSA-N -1 0 531.634 6.026 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000033358231 553954005 /nfs/dbraw/zinc/95/40/05/553954005.db2.gz SWERFRHWCHKRCY-RGVLZGJSSA-N -1 0 525.384 5.436 50 10 KKCARM CC[C@@H](C)c1ccccc1OCCn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000097970994 553960313 /nfs/dbraw/zinc/96/03/13/553960313.db2.gz FDCOGTJMLIRZNA-CQKAXJAZSA-N -1 0 542.035 7.394 50 10 KKCARM COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971897 553963942 /nfs/dbraw/zinc/96/39/42/553963942.db2.gz XEWFAMJXWNYOEP-QHCPKHFHSA-N -1 0 614.603 5.313 50 10 biogenic KKCARM O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@@H](c2ccccc2OCCc2ccc3c(c2)CCO3)CC(=O)O1 ZINC000097971899 553963977 /nfs/dbraw/zinc/96/39/77/553963977.db2.gz QIHQIQNXIQDOJJ-HSZRJFAPSA-N -1 0 562.574 5.869 50 10 biogenic KKCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1 ZINC000034107853 553980618 /nfs/dbraw/zinc/98/06/18/553980618.db2.gz YBUORFIYBWKHBX-CJLVFECKSA-N -1 0 507.637 5.394 50 10 KKCARM COc1ccc(N2CCN([C@@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3cccc(Br)c3)CC2)cc1 ZINC000097992524 554030599 /nfs/dbraw/zinc/03/05/99/554030599.db2.gz UZUUTGHRTRDIOB-JOCHJYFZSA-N -1 0 566.481 5.439 50 10 KKCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000035190575 554041278 /nfs/dbraw/zinc/04/12/78/554041278.db2.gz SATKWXZBHWHXEM-YVLHZVERSA-N -1 0 508.188 6.341 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 ZINC000035315281 554043099 /nfs/dbraw/zinc/04/30/99/554043099.db2.gz LDQKZVSTPQABGX-NVMNQCDNSA-N -1 0 503.288 6.357 50 10 KKCARM CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12 ZINC000100079087 554205687 /nfs/dbraw/zinc/20/56/87/554205687.db2.gz CNYDEQFYBKYZIP-WSDLNYQXSA-N -1 0 504.373 6.501 50 10 KKCARM CC(=Nc1ccccc1-c1ccccc1)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000100094357 554214640 /nfs/dbraw/zinc/21/46/40/554214640.db2.gz KBRLZTKNZBVXKK-ZTKZIYFRSA-N -1 0 567.139 8.498 50 10 KKCARM CC[C@@H](C)c1ccc(OCCOc2c(Br)cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)cc2OC)cc1 ZINC000100156534 554233145 /nfs/dbraw/zinc/23/31/45/554233145.db2.gz NQDLJLZMYTYHGX-UFAQQFSPSA-N -1 0 623.500 6.104 50 10 KKCARM CCOc1cccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(F)cc4)c(Br)c3)C(=O)[N-]C2=S)c1 ZINC000100194461 554245824 /nfs/dbraw/zinc/24/58/24/554245824.db2.gz VIRPAUPIWLZDJH-MTJSOVHGSA-N -1 0 555.425 5.397 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000100195891 554246183 /nfs/dbraw/zinc/24/61/83/554246183.db2.gz KTTMMQKIDDOMPA-PKAZHMFMSA-N -1 0 568.680 6.293 50 10 KKCARM CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(I)c(C)c4)c3C)C(=O)[N-]C2=S)cc1 ZINC000100208995 554248591 /nfs/dbraw/zinc/24/85/91/554248591.db2.gz HDJBKNLAJVLGKO-HYARGMPZSA-N -1 0 569.468 5.401 50 10 KKCARM CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCc4ccc([N+](=O)[O-])cc4)c(Cl)c3)C2=O)cc1 ZINC000100216002 554250278 /nfs/dbraw/zinc/25/02/78/554250278.db2.gz YLAONAKUYDIUAO-SRZZPIQSSA-N -1 0 554.386 6.270 50 10 KKCARM CCOc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)c(Br)cc1OCc1ccccc1 ZINC000100230588 554256391 /nfs/dbraw/zinc/25/63/91/554256391.db2.gz KRYWCMSOYAQMTJ-LPYMAVHISA-N -1 0 535.394 5.931 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1O ZINC000038169133 554273884 /nfs/dbraw/zinc/27/38/84/554273884.db2.gz WUOONKIYORZYRB-WZUFQYTHSA-N -1 0 500.132 5.367 50 10 KKCARM O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1CCS(=O)(=O)[O-] ZINC000049670134 554324447 /nfs/dbraw/zinc/32/44/47/554324447.db2.gz UEMVHDDFBLKUGI-XYGWBWBKSA-N -1 0 612.154 5.861 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c(C)c1 ZINC000100840155 554488207 /nfs/dbraw/zinc/48/82/07/554488207.db2.gz ZDSHGCLAPAPSHC-BWAHOGKJSA-N -1 0 549.718 6.483 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S ZINC000100840320 554488480 /nfs/dbraw/zinc/48/84/80/554488480.db2.gz JXDYCZYTLIKAPZ-QPLCGJKRSA-N -1 0 571.164 7.054 50 10 KKCARM Cc1ccccc1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)c2ccccc21 ZINC000100893156 554512875 /nfs/dbraw/zinc/51/28/75/554512875.db2.gz QLPIUQGTQFAVIH-DQSJHHFOSA-N -1 0 593.771 6.147 50 10 KKCARM O=S(=O)(c1cc(Cl)cc(Cl)c1[O-])N1CCN(CCO[C@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000100900933 554514717 /nfs/dbraw/zinc/51/47/17/554514717.db2.gz NDGSGOFGHXMTPD-RUZDIDTESA-N -1 0 589.463 5.830 50 10 KKCARM CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)cc1 ZINC000101008705 554556778 /nfs/dbraw/zinc/55/67/78/554556778.db2.gz LRGVZDUJOISCDE-QNGOZBTKSA-N -1 0 545.733 5.130 50 10 KKCARM Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1nnc(-c2ccc(Cl)cc2Cl)s1 ZINC000101113886 554642622 /nfs/dbraw/zinc/64/26/22/554642622.db2.gz MSLDYWNTCGRENF-OQLLNIDSSA-N -1 0 556.216 5.835 50 10 KKCARM COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O ZINC000101124988 554644861 /nfs/dbraw/zinc/64/48/61/554644861.db2.gz IHUKOMCDWUJSTE-LFVJCYFKSA-N -1 0 504.612 5.140 50 10 KKCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)cc1C ZINC000101129854 554648789 /nfs/dbraw/zinc/64/87/89/554648789.db2.gz IAPRAERJQIARNB-QUPMIFSKSA-N -1 0 605.826 8.043 50 10 KKCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1C ZINC000101130003 554649121 /nfs/dbraw/zinc/64/91/21/554649121.db2.gz PBMNKVMGUKBECY-JJIBRWJFSA-N -1 0 535.691 6.093 50 10 KKCARM COc1ccc(Cl)cc1CN1CCN(c2cc(Nc3ccccc3C(=O)[O-])c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000101218104 554685233 /nfs/dbraw/zinc/68/52/33/554685233.db2.gz FZRNKHIAXIBAQV-UHFFFAOYSA-N -1 0 595.055 6.465 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCCOc1cccc(C)c1 ZINC000101457062 554777855 /nfs/dbraw/zinc/77/78/55/554777855.db2.gz CHEJLRZERKDBFH-JCMHNJIXSA-N -1 0 537.410 5.075 50 10 KKCARM CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000102126846 554884395 /nfs/dbraw/zinc/88/43/95/554884395.db2.gz NHDGOXPLUUEQQL-MHWRWJLKSA-N -1 0 530.718 5.775 50 10 KKCARM COc1cc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)ccc1OCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000102437942 554928703 /nfs/dbraw/zinc/92/87/03/554928703.db2.gz NBGMOALFIJICAR-UUYOSTAYSA-N -1 0 553.493 5.236 50 10 KKCARM Cc1ccc(OCCCn2cc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)cc1 ZINC000102464708 554935736 /nfs/dbraw/zinc/93/57/36/554935736.db2.gz OJSSXQDTPDLQSP-PCLIKHOPSA-N -1 0 528.008 6.047 50 10 KKCARM Cc1ccc(C(C)C)cc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N(CCCCCCCCCCC(=O)[O-])C1=O ZINC000102617127 554984513 /nfs/dbraw/zinc/98/45/13/554984513.db2.gz JJRLMEHBWRKAMD-SWKFRHMKSA-N -1 0 603.854 8.768 50 10 KKCARM CCN(CC)c1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(F)cc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1 ZINC000103450597 555420826 /nfs/dbraw/zinc/42/08/26/555420826.db2.gz PLBSYXWBAXBGAU-WYOOIXGGSA-N -1 0 555.650 7.087 50 10 KKCARM CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C/c1cn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1 ZINC000105965865 571409625 /nfs/dbraw/zinc/40/96/25/571409625.db2.gz YXDFPWAJMSRWAD-CIAFOILYSA-N -1 0 565.844 7.063 50 10 KKCARM COC(=O)C[C@H](c1cccc(OC)c1OCCc1ccc(OC)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108447935 571423876 /nfs/dbraw/zinc/42/38/76/571423876.db2.gz DDXDSBSKVFQCGE-XMMPIXPASA-N -1 0 612.631 5.911 50 10 biogenic KKCARM COC(=O)C[C@H](c1ccccc1OCCc1ccc(OC)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108449025 571424470 /nfs/dbraw/zinc/42/44/70/571424470.db2.gz PYSHFRONZRCDKZ-XMMPIXPASA-N -1 0 582.605 5.902 50 10 biogenic KKCARM COC(=O)C[C@H](c1ccc(OCc2ccc(C(C)C)cc2)cc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108449376 571424714 /nfs/dbraw/zinc/42/47/14/571424714.db2.gz DFXFWKMJSUOVOO-XMMPIXPASA-N -1 0 612.631 6.385 50 10 biogenic KKCARM COc1ccc(CCOc2c(OC)cccc2[C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1 ZINC000108451196 571425599 /nfs/dbraw/zinc/42/55/99/571425599.db2.gz MPOVSZKZJAHYCX-HSZRJFAPSA-N -1 0 580.589 5.951 50 10 biogenic KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OCc1cccc2ccccc21 ZINC000150343260 571458880 /nfs/dbraw/zinc/45/88/80/571458880.db2.gz IIKUKILDEJTNLE-AFUMVMLFSA-N -1 0 632.454 6.315 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000150345078 571459726 /nfs/dbraw/zinc/45/97/26/571459726.db2.gz SOJZIMOMVOAIED-GIJQJNRQSA-N -1 0 658.361 5.192 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000150384959 571468470 /nfs/dbraw/zinc/46/84/70/571468470.db2.gz ICAQPSHHGFEERT-XYGWBWBKSA-N -1 0 659.631 6.881 50 10 KKCARM CCOC(=O)c1ccc(NC(=O)COc2c(Br)cc(/C=C3/C(=O)N(c4cccc(C(=O)[O-])c4)N=C3C)cc2OC)cc1 ZINC000150413756 571484867 /nfs/dbraw/zinc/48/48/67/571484867.db2.gz KOYXHOSMEIFPLN-FSJBWODESA-N -1 0 636.455 5.156 50 10 KKCARM CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)[O-])C3=O)c3ccccc32)cc1 ZINC000150434846 571495085 /nfs/dbraw/zinc/49/50/85/571495085.db2.gz JHPUOTDZQYJNEY-ZIADKAODSA-N -1 0 651.807 6.016 50 10 KKCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1c(Br)cc(Br)cc1Br ZINC000150463571 571507215 /nfs/dbraw/zinc/50/72/15/571507215.db2.gz QPAHADVVDNNDKH-VTXMHGDESA-N -1 0 677.014 7.735 50 10 KKCARM COc1cc(-c2c3c[nH]nc3nc3c4ccc(O)c([O-])c4oc32)ccc1OCCc1ccc2c(c1)CCO2 ZINC000217649976 571602015 /nfs/dbraw/zinc/60/20/15/571602015.db2.gz NTYKEYKWFVWHRJ-UHFFFAOYSA-N -1 0 509.518 5.501 50 10 biogenic KKCARM COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2cc(Cl)cc(Cl)c2[O-])cc1OC ZINC000248147246 572255649 /nfs/dbraw/zinc/25/56/49/572255649.db2.gz XXBJCPKIUIVABD-DVECYGJZSA-N -1 0 550.236 6.721 50 10 KKCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc(C)c(Br)c1 ZINC000252462830 572261295 /nfs/dbraw/zinc/26/12/95/572261295.db2.gz WQTVTHYAZFUPAF-GOSISDBHSA-N -1 0 533.249 6.519 50 10 KKCARM Cc1cc(C=c2sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000252668868 572274198 /nfs/dbraw/zinc/27/41/98/572274198.db2.gz FVECHVOSYPIOPB-HKBQPEDESA-N -1 0 575.665 5.564 50 10 KKCARM CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(OC)cc3)c2)c(C(C)(C)CC)c1 ZINC000254520497 572302900 /nfs/dbraw/zinc/30/29/00/572302900.db2.gz GKFRFXGNFWGAEB-DHUJRADRSA-N -1 0 806.191 10.291 50 10 KKCARM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O ZINC000001216001 1072890235 /nfs/dbraw/zinc/89/02/35/1072890235.db2.gz BIGMZAUZWVLFQH-UHFFFAOYSA-N -1 0 559.445 5.397 50 10 KKCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cc(Br)ccc1OCc1c(Cl)cccc1Cl ZINC000000640747 551506850 /nfs/dbraw/zinc/50/68/50/551506850.db2.gz VLJMKRPTRZOKCA-SFQUDFHCSA-N -1 0 518.194 5.796 50 10 KKCARM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=C1C(=O)N(c2ccc(I)cc2)N=C1C ZINC000000848923 551549734 /nfs/dbraw/zinc/54/97/34/551549734.db2.gz ZHUKRGKKZSLLFJ-ODLFYWEKSA-N -1 0 563.193 5.060 50 10 KKCARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C/c1cn(Cc2cccc3ccccc32)c2ccccc12 ZINC000001095174 551607639 /nfs/dbraw/zinc/60/76/39/551607639.db2.gz YAXXLBQXERMYOS-LFVJCYFKSA-N -1 0 505.574 5.813 50 10 KKCARM O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000001233347 551629664 /nfs/dbraw/zinc/62/96/64/551629664.db2.gz JAEDBTTYEUJZJK-UHFFFAOYSA-N -1 0 513.815 5.705 50 10 in-vitro KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(CCOc2ccccc2Cl)c2ccccc12 ZINC000001295069 551637331 /nfs/dbraw/zinc/63/73/31/551637331.db2.gz JFBGTQITNLOSIO-QNGOZBTKSA-N -1 0 520.372 6.534 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=Cc1ccc2c(c1)CCN2Cc1ccccc1Cl ZINC000001739758 551691543 /nfs/dbraw/zinc/69/15/43/551691543.db2.gz QFERMPZAUVADAY-KGENOOAVSA-N -1 0 583.813 5.378 50 10 KKCARM O=C([O-])c1cc(N2C(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)C=C2c2ccccc2)ccc1O ZINC000002071050 551747080 /nfs/dbraw/zinc/74/70/80/551747080.db2.gz BDWTUOKGEYXKQR-RGEXLXHISA-N -1 0 528.358 6.584 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000002085172 551754935 /nfs/dbraw/zinc/75/49/35/551754935.db2.gz LQLOWYOGNIDLBO-QQXSKIMKSA-N -1 0 572.643 6.124 50 10 KKCARM CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1 ZINC000002258153 551803374 /nfs/dbraw/zinc/80/33/74/551803374.db2.gz ZDGBQOYNIKAERG-QNGOZBTKSA-N -1 0 509.678 5.717 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1 ZINC000002229250 552082071 /nfs/dbraw/zinc/08/20/71/552082071.db2.gz VZRMKLJWFIBXAR-NLRVBDNBSA-N -1 0 528.008 5.993 50 10 KKCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3/C(=O)[N-]C(=O)N(c4ccccc4C)C3=O)c1C)CCCC2 ZINC000002296222 552089511 /nfs/dbraw/zinc/08/95/11/552089511.db2.gz YCZDVWSNFPKCJX-QNGOZBTKSA-N -1 0 531.634 5.186 50 10 KKCARM COc1cc(/C=C2/SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)ccc1OCc1ccccc1Cl ZINC000002381908 552107596 /nfs/dbraw/zinc/10/75/96/552107596.db2.gz WCLCWCLQICBMHH-CLMUKVTESA-N -1 0 526.035 5.955 50 10 KKCARM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1ccc2c(c1)CCN2Cc1ccccc1Cl ZINC000002590049 552132061 /nfs/dbraw/zinc/13/20/61/552132061.db2.gz SCPDFGVJSLRVSR-FYJGNVAPSA-N -1 0 525.914 5.792 50 10 KKCARM Cc1ccc(C)c(OCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)c1 ZINC000002592501 552132998 /nfs/dbraw/zinc/13/29/98/552132998.db2.gz RWXZYXXGKPUNJA-JLPGSUDCSA-N -1 0 513.981 5.861 50 10 KKCARM O=C1c2cc(Br)ccc2N[C@@H](c2cc(Br)cc(Br)c2[O-])N1c1cccc(F)c1 ZINC000002747538 552174514 /nfs/dbraw/zinc/17/45/14/552174514.db2.gz HYTLKMXQLSOABE-LJQANCHMSA-N -1 0 571.038 6.590 50 10 KKCARM O=C([O-])c1ccccc1Nc1cc(N2CCN(c3ccccn3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000003742011 552413485 /nfs/dbraw/zinc/41/34/85/552413485.db2.gz QSJRLMLVKSFHOX-UHFFFAOYSA-N -1 0 517.545 5.203 50 10 KKCARM O=C([O-])c1cccc(Nc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000003742041 552413566 /nfs/dbraw/zinc/41/35/66/552413566.db2.gz GQHYNXFXPZMFHL-UHFFFAOYSA-N -1 0 584.554 6.826 50 10 KKCARM O=C([O-])c1cccc(Nc2cc(N3CCN(c4ccccn4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000003742012 552413575 /nfs/dbraw/zinc/41/35/75/552413575.db2.gz NBJWILOMAMZDIZ-UHFFFAOYSA-N -1 0 517.545 5.203 50 10 KKCARM CCC(=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-] ZINC000004551972 552466155 /nfs/dbraw/zinc/46/61/55/552466155.db2.gz RVZDYWTWDTXUDJ-UHFFFAOYSA-O -1 0 702.343 6.868 50 10 KKCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c4c(cccc42)C(=O)N3)c2ccccc2c1O ZINC000006142948 552544468 /nfs/dbraw/zinc/54/44/68/552544468.db2.gz CSUAHYLSKRZQCU-QHCPKHFHSA-N -1 0 586.544 5.232 50 10 KKCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C2=O)c1 ZINC000006442280 552584839 /nfs/dbraw/zinc/58/48/39/552584839.db2.gz QLSGBQQPMODKDT-ZTKZIYFRSA-N -1 0 558.037 7.440 50 10 KKCARM O=C([O-])c1cccc(N2C(=O)/C(=C/c3ccccc3OCCOc3ccc([N+](=O)[O-])cc3)SC2=S)c1 ZINC000008407820 553009110 /nfs/dbraw/zinc/00/91/10/553009110.db2.gz QVSXFVQUXWDHJW-JCMHNJIXSA-N -1 0 522.560 5.157 50 10 KKCARM CCCOc1ccc(CN2C(=O)[N-]C(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C2=O)cc1OC ZINC000008430142 553021052 /nfs/dbraw/zinc/02/10/52/553021052.db2.gz CYIUNZFJSLXHGM-OEAKJJBVSA-N -1 0 565.022 5.387 50 10 KKCARM CCOc1ccccc1C(=O)NN1C(=O)c2cc(I)ccc2N[C@H]1c1cc(Br)cc(Br)c1[O-] ZINC000008432041 553024868 /nfs/dbraw/zinc/02/48/68/553024868.db2.gz ATLRPJDZUNJZHI-OAQYLSRUSA-N -1 0 687.126 5.832 50 10 KKCARM COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=Cc1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O ZINC000008440273 553036939 /nfs/dbraw/zinc/03/69/39/553036939.db2.gz BYEPXFRHFNGSFT-JCMHNJIXSA-N -1 0 511.003 5.176 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000008451407 553060948 /nfs/dbraw/zinc/06/09/48/553060948.db2.gz CFTQTGVBCFQBIH-VULFUBBASA-N -1 0 559.087 7.218 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1 ZINC000008454075 553067602 /nfs/dbraw/zinc/06/76/02/553067602.db2.gz TUOYNMMXKZQNJF-YZSQISJMSA-N -1 0 673.419 8.712 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000008461772 553075175 /nfs/dbraw/zinc/07/51/75/553075175.db2.gz MWIFYLCDJXIOBW-SXGWCWSVSA-N -1 0 537.819 5.817 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCc4ccc(Cl)cc4Cl)c(OC)c3)C2=O)cc1 ZINC000008492226 553075663 /nfs/dbraw/zinc/07/56/63/553075663.db2.gz AXZCMJJWIQXKMZ-OCKHKDLRSA-N -1 0 561.805 5.909 50 10 KKCARM CCCCc1ccc(N2C(=O)C(=Cc3cn(Cc4cccc(C)c4)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000008741228 553132440 /nfs/dbraw/zinc/13/24/40/553132440.db2.gz BEUAGTGCMQRGHL-OVVQPSECSA-N -1 0 507.659 7.012 50 10 KKCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c(C)c1 ZINC000008743470 553133579 /nfs/dbraw/zinc/13/35/79/553133579.db2.gz ZXZQHGMYGDPMJO-KQWNVCNZSA-N -1 0 521.664 5.703 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4F)c4ccccc34)C2=O)cc1Cl ZINC000008744321 553134172 /nfs/dbraw/zinc/13/41/72/553134172.db2.gz PDMWAKFWSNANGL-UDWIEESQSA-N -1 0 503.917 5.362 50 10 KKCARM O=C([O-])c1cccc(N2C(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C=C2c2ccccc2)c1 ZINC000008872166 553172487 /nfs/dbraw/zinc/17/24/87/553172487.db2.gz JHPXZEWUUUGWNZ-XMHGGMMESA-N -1 0 502.353 7.423 50 10 KKCARM O=C([O-])c1cc(N2C(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C=C2c2ccccc2)ccc1O ZINC000008872162 553172533 /nfs/dbraw/zinc/17/25/33/553172533.db2.gz ZFNGXOSHKQVUCN-SFQUDFHCSA-N -1 0 518.352 7.129 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Cl)c1OCCOc1ccccc1C ZINC000008983636 553196231 /nfs/dbraw/zinc/19/62/31/553196231.db2.gz UNUJJWSQTFLYJR-STZFKDTASA-N -1 0 520.969 5.090 50 10 KKCARM CC[C@@H](C)c1ccc(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000008997517 553197710 /nfs/dbraw/zinc/19/77/10/553197710.db2.gz FPUMANRDASMRCJ-BKKKIYDCSA-N -1 0 525.605 6.719 50 10 KKCARM CC[C@@H](C)c1ccc(OCCn2cccc2/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1 ZINC000009122294 553212129 /nfs/dbraw/zinc/21/21/29/553212129.db2.gz FDBJGAIOFFNWNY-MPGAHLTBSA-N -1 0 522.001 5.409 50 10 KKCARM CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)C2=O)cc1 ZINC000009271832 553231302 /nfs/dbraw/zinc/23/13/02/553231302.db2.gz ATJRIWUDMPYLSD-MYYYXRDXSA-N -1 0 508.534 6.228 50 10 KKCARM CC[C@@H](C)c1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C(=O)[N-]C2=S)cc1 ZINC000009295832 553235652 /nfs/dbraw/zinc/23/56/52/553235652.db2.gz ZZIVOHDFFXQQIO-OAKZWBAKSA-N -1 0 515.591 5.519 50 10 KKCARM CC[C@H](C)c1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C(=O)[N-]C2=S)cc1 ZINC000009295833 553235705 /nfs/dbraw/zinc/23/57/05/553235705.db2.gz ZZIVOHDFFXQQIO-LEBHPONQSA-N -1 0 515.591 5.519 50 10 KKCARM CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1 ZINC000009411346 553257482 /nfs/dbraw/zinc/25/74/82/553257482.db2.gz FPMRVPPACVKVDE-HAHDFKILSA-N -1 0 521.664 5.640 50 10 KKCARM CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1 ZINC000009428246 553260399 /nfs/dbraw/zinc/26/03/99/553260399.db2.gz UZDSJLDXBJFSMD-NLULDLIBSA-N -1 0 512.009 6.523 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4cc(C)ccc4C)c4ccccc34)C2=O)cc1 ZINC000009463342 553268907 /nfs/dbraw/zinc/26/89/07/553268907.db2.gz XTSBRWPZPVMMMX-DIBXZPPDSA-N -1 0 521.617 5.956 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 ZINC000009477999 553272409 /nfs/dbraw/zinc/27/24/09/553272409.db2.gz FWXHAWKYFJEXEV-NDENLUEZSA-N -1 0 508.336 5.802 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1C ZINC000012467394 553367663 /nfs/dbraw/zinc/36/76/63/553367663.db2.gz URMZUXDOXWDUJK-GZTJUZNOSA-N -1 0 513.337 5.284 50 10 KKCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3/C(=O)[N-]C(=O)N(C4CCCCC4)C3=O)c1C)CCCC2 ZINC000013536377 553469453 /nfs/dbraw/zinc/46/94/53/553469453.db2.gz GPSFMBKIFWLGBF-QNGOZBTKSA-N -1 0 523.655 5.006 50 10 KKCARM CC[C@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)cc2OC)cc1 ZINC000013899205 553495231 /nfs/dbraw/zinc/49/52/31/553495231.db2.gz FYXRLAXBSSMENR-HUBZVCNYSA-N -1 0 528.605 5.641 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000013898954 553495242 /nfs/dbraw/zinc/49/52/42/553495242.db2.gz QOEWRWVZIRRRAI-MHWRWJLKSA-N -1 0 506.139 5.682 50 10 KKCARM CCCCCCOc1ccc(OCCOc2ccccc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000013943242 553497106 /nfs/dbraw/zinc/49/71/06/553497106.db2.gz XSHQAXIYSALISJ-QYQHSDTDSA-N -1 0 500.595 5.565 50 10 KKCARM COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)o1 ZINC000015723341 553535269 /nfs/dbraw/zinc/53/52/69/553535269.db2.gz PDZGMSGWKKUDPJ-GZTJUZNOSA-N -1 0 512.272 5.133 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000017045766 553587399 /nfs/dbraw/zinc/58/73/99/553587399.db2.gz OAGPIYAQEBWYOW-LICLKQGHSA-N -1 0 506.139 5.887 50 10 KKCARM COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O ZINC000017836624 553599972 /nfs/dbraw/zinc/59/99/72/553599972.db2.gz IHUKOMCDWUJSTE-JLPGSUDCSA-N -1 0 504.612 5.140 50 10 KKCARM CCN1CCN(Cc2c([O-])ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)c(C(F)(F)F)oc32)CC1 ZINC000019791821 553616848 /nfs/dbraw/zinc/61/68/48/553616848.db2.gz RBTSRNMLVNGWJY-UHFFFAOYSA-N -1 0 524.539 6.114 50 10 KKCARM O=C1/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000022034067 553723200 /nfs/dbraw/zinc/72/32/00/553723200.db2.gz VKPSLPXCOVXXGT-ACAGNQJTSA-N -1 0 505.293 5.488 50 10 KKCARM COc1ccc(N2CCN([C@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3ccccc3Cl)CC2)cc1 ZINC000022851877 553760955 /nfs/dbraw/zinc/76/09/55/553760955.db2.gz XIYOKCCIOJXIGE-QFIPXVFZSA-N -1 0 522.030 5.330 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Br)c3)c3ccccc32)SC1=S ZINC000097946090 553776486 /nfs/dbraw/zinc/77/64/86/553776486.db2.gz BSVAGEXHPICVKY-RQZHXJHFSA-N -1 0 658.640 6.601 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S ZINC000097946928 553782385 /nfs/dbraw/zinc/78/23/85/553782385.db2.gz KCAJFHUZCNHRKR-CLCOLTQESA-N -1 0 553.775 7.398 50 10 KKCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1Br ZINC000097946966 553782610 /nfs/dbraw/zinc/78/26/10/553782610.db2.gz YXEHLNDIPJSZJH-MOSHPQCFSA-N -1 0 558.479 5.376 50 10 KKCARM CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)cc1Cl ZINC000097947249 553784960 /nfs/dbraw/zinc/78/49/60/553784960.db2.gz AZDAIVRJQUPXLS-JCMHNJIXSA-N -1 0 578.137 5.461 50 10 KKCARM Cc1ccc2nc(NCC(C)C)c(/C=C3\SC(=S)N(CCCCCCCCCCC(=O)[O-])C3=O)c(=O)n2c1 ZINC000097947302 553785246 /nfs/dbraw/zinc/78/52/46/553785246.db2.gz WURMDOCSOBBLPT-JWGURIENSA-N -1 0 558.770 5.868 50 10 KKCARM O=C([O-])c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4cc(Cl)ccc4Cl)cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000024495187 553790789 /nfs/dbraw/zinc/79/07/89/553790789.db2.gz FPQCCFCUNVFXNC-IMWIBFENSA-N -1 0 515.418 6.319 50 10 KKCARM CCC(=C\c1sc2ccc(NC(C)=O)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccc3ccccc3c2N1CCCS(=O)(=O)[O-] ZINC000097955901 553834841 /nfs/dbraw/zinc/83/48/41/553834841.db2.gz ULQQNDHWUMTMOA-UHFFFAOYSA-O -1 0 688.895 6.103 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccc(Br)cc1 ZINC000097957824 553848778 /nfs/dbraw/zinc/84/87/78/553848778.db2.gz PMGMDWUKSWHIPW-STZFKDTASA-N -1 0 571.811 6.076 50 10 KKCARM CCc1cc(C)cc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2)c1 ZINC000097957910 553849511 /nfs/dbraw/zinc/84/95/11/553849511.db2.gz IKZBBOORXBFDPS-UQQQWYQISA-N -1 0 549.421 6.284 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000097957948 553849827 /nfs/dbraw/zinc/84/98/27/553849827.db2.gz MCKBMLOGDWGNLA-FYJGNVAPSA-N -1 0 555.812 6.587 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000097958042 553850818 /nfs/dbraw/zinc/85/08/18/553850818.db2.gz OWJMATCRYDUSQA-VCHYOVAHSA-N -1 0 576.230 6.850 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1cccc2ccccc21 ZINC000097958165 553851732 /nfs/dbraw/zinc/85/17/32/553851732.db2.gz NXDYOMYPCSBGPC-XYGWBWBKSA-N -1 0 571.427 7.087 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000097958503 553855208 /nfs/dbraw/zinc/85/52/08/553855208.db2.gz HSWXJWAGOJHEKB-XKZIYDEJSA-N -1 0 555.414 6.583 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1cc(C)ccc1C ZINC000097958501 553855226 /nfs/dbraw/zinc/85/52/26/553855226.db2.gz STKBJHXRBIFCAR-FYJGNVAPSA-N -1 0 599.865 6.692 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCCOc1cccc(C)c1 ZINC000097958626 553856452 /nfs/dbraw/zinc/85/64/52/553856452.db2.gz FFZSUBOUPDGGPU-ULJHMMPZSA-N -1 0 579.447 6.511 50 10 KKCARM Cc1ccc(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)c3ccccc32)cc1 ZINC000097958764 553857354 /nfs/dbraw/zinc/85/73/54/553857354.db2.gz LXYUKWSHYIKUIM-KOEQRZSOSA-N -1 0 558.432 6.688 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1ccccc1C ZINC000097958861 553858297 /nfs/dbraw/zinc/85/82/97/553858297.db2.gz UZKRCCNYWRSIEE-STZFKDTASA-N -1 0 599.865 6.774 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1O[C@@H](C)c1ccccc1 ZINC000097958870 553858412 /nfs/dbraw/zinc/85/84/12/553858412.db2.gz PADGUMSMXKZGKQ-WPGBELRESA-N -1 0 535.394 6.495 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000097958900 553858696 /nfs/dbraw/zinc/85/86/96/553858696.db2.gz NZOANQXXLSOUMU-JAIQZWGSSA-N -1 0 529.351 6.617 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCCOc1ccc(Cl)cc1 ZINC000097958885 553858716 /nfs/dbraw/zinc/85/87/16/553858716.db2.gz FDAZWEQSVLGGER-KQWNVCNZSA-N -1 0 555.414 6.747 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000097959085 553860361 /nfs/dbraw/zinc/86/03/61/553860361.db2.gz XXWLAUPWKHDWFM-PXLXIMEGSA-N -1 0 537.410 5.075 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000097959069 553860422 /nfs/dbraw/zinc/86/04/22/553860422.db2.gz POOOLWLXCAKOKM-HMAPJEAMSA-N -1 0 555.414 6.665 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc(Br)cc1 ZINC000097959123 553861138 /nfs/dbraw/zinc/86/11/38/553861138.db2.gz NKTANTXLIBVWAW-STZFKDTASA-N -1 0 616.262 6.185 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccccc1Cl ZINC000097959190 553861793 /nfs/dbraw/zinc/86/17/93/553861793.db2.gz QFNLWMYFRZLPTR-XMHGGMMESA-N -1 0 571.811 6.076 50 10 KKCARM Cc1cc(/C=C2\SC(=O)N(CC(=O)[O-])C2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000097960130 553868279 /nfs/dbraw/zinc/86/82/79/553868279.db2.gz PJGTZQOCHPAJIW-YVNNLAQVSA-N -1 0 531.417 6.101 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=Cc1c[nH]c2ccc(Br)cc12 ZINC000097960582 553872579 /nfs/dbraw/zinc/87/25/79/553872579.db2.gz IWBXRQNAPUGSAL-VROXFSQNSA-N -1 0 544.449 6.905 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=Cc1ccc(I)o1 ZINC000097960564 553872614 /nfs/dbraw/zinc/87/26/14/553872614.db2.gz AHDWHLFNINORNS-KEBDBYFISA-N -1 0 542.373 5.859 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000097960572 553872638 /nfs/dbraw/zinc/87/26/38/553872638.db2.gz CNNFMTUUPGYVCE-LSCVHKIXSA-N -1 0 702.126 7.455 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(I)cc1 ZINC000097960859 553873690 /nfs/dbraw/zinc/87/36/90/553873690.db2.gz RGRPUDDIUSWJGL-NDENLUEZSA-N -1 0 561.832 6.024 50 10 KKCARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000097960903 553874037 /nfs/dbraw/zinc/87/40/37/553874037.db2.gz SZWLOQJSELMLAT-YBEGLDIGSA-N -1 0 519.829 6.518 50 10 KKCARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)C1=Cc1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000097960990 553874766 /nfs/dbraw/zinc/87/47/66/553874766.db2.gz WBNZTVKANCEGBV-GDNBJRDFSA-N -1 0 522.207 6.688 50 10 KKCARM Cc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000097962657 553884920 /nfs/dbraw/zinc/88/49/20/553884920.db2.gz QVWPCZXMNQQWJL-UNDLXJOSSA-N -1 0 606.679 5.119 50 10 KKCARM CCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C(F)(F)F)cc(Cl)c1OCc1ccccc1 ZINC000097962919 553886092 /nfs/dbraw/zinc/88/60/92/553886092.db2.gz PWFZLMOUQXXOCL-JAIQZWGSSA-N -1 0 544.913 6.364 50 10 KKCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4cc(C)ccc4C(C)C)c4ccccc34)C2=O)c1 ZINC000033349104 553922131 /nfs/dbraw/zinc/92/21/31/553922131.db2.gz UBSYWYZYGIGSAZ-OVVQPSECSA-N -1 0 521.617 6.967 50 10 KKCARM COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4sc5c(c4C(=O)Nc4ccc(C)cc4)CCCC5)c3C)C(=O)[N-]C2=S)cc1 ZINC000033353948 553927972 /nfs/dbraw/zinc/92/79/72/553927972.db2.gz LEQRUMMDJMNCOT-IMRQLAEWSA-N -1 0 624.788 7.275 50 10 KKCARM Cc1cccc(OCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)c3ccccc32)c1 ZINC000097968987 553935500 /nfs/dbraw/zinc/93/55/00/553935500.db2.gz HTUDVEHIBNNLAF-JLPGSUDCSA-N -1 0 544.405 5.662 50 10 KKCARM COc1cccc(OCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)c1 ZINC000097969048 553936222 /nfs/dbraw/zinc/93/62/22/553936222.db2.gz QXEOBXRJUNMLSZ-OYKKKHCWSA-N -1 0 529.980 5.562 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4cccc5ccccc54)c4ccccc34)C2=O)cc1Cl ZINC000097969416 553940867 /nfs/dbraw/zinc/94/08/67/553940867.db2.gz SOQWULMACZHBDH-MYYYXRDXSA-N -1 0 535.987 6.376 50 10 KKCARM COc1cccc([C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)c1OCc1ccc(C(C)C)cc1 ZINC000097971920 553963833 /nfs/dbraw/zinc/96/38/33/553963833.db2.gz PMNQBZKJUJGLDL-XMMPIXPASA-N -1 0 578.617 7.023 50 10 biogenic KKCARM COc1cccc([C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)c1OCc1ccc(C(C)C)cc1 ZINC000097971919 553963857 /nfs/dbraw/zinc/96/38/57/553963857.db2.gz PMNQBZKJUJGLDL-DEOSSOPVSA-N -1 0 578.617 7.023 50 10 biogenic KKCARM O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@H](c2ccccc2OCCc2ccc3c(c2)CCO3)CC(=O)O1 ZINC000097971898 553963911 /nfs/dbraw/zinc/96/39/11/553963911.db2.gz QIHQIQNXIQDOJJ-QHCPKHFHSA-N -1 0 562.574 5.869 50 10 biogenic KKCARM COc1cccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)c1OCCc1ccccc1 ZINC000097972096 553966093 /nfs/dbraw/zinc/96/60/93/553966093.db2.gz GEKYQPFKUJTVFM-NRFANRHFSA-N -1 0 566.562 5.648 50 10 biogenic KKCARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC=C2C(=O)N(c3ccccc3)N=C2C)ccc1N1CCCCC1 ZINC000097980980 553991315 /nfs/dbraw/zinc/99/13/15/553991315.db2.gz YRXYBHVMBYONKT-GFMRDNFCSA-N -1 0 545.665 5.205 50 10 KKCARM O=C1N=C(c2ccccc2)C(c2nc3ccccc3s2)[C@@H](c2cc(Br)cc(Br)c2[O-])N1 ZINC000097983733 554011325 /nfs/dbraw/zinc/01/13/25/554011325.db2.gz AOPGVXGXMGVWEX-HXUWFJFHSA-N -1 0 557.267 6.449 50 10 KKCARM O=C1N=C(c2ccccc2)C(c2nc3ccccc3[nH]2)[C@@H](c2cc(Br)cc(Br)c2[O-])N1 ZINC000097983884 554012802 /nfs/dbraw/zinc/01/28/02/554012802.db2.gz ZQERSNJGOGSBMP-HXUWFJFHSA-N -1 0 540.215 5.716 50 10 KKCARM COc1ccc(N2CCN([C@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3cccc(Br)c3)CC2)cc1 ZINC000097992523 554030605 /nfs/dbraw/zinc/03/06/05/554030605.db2.gz UZUUTGHRTRDIOB-QFIPXVFZSA-N -1 0 566.481 5.439 50 10 KKCARM O=C(NN1C(=O)c2cc(Br)ccc2N[C@@H]1c1cc([N+](=O)[O-])ccc1[O-])c1ccc(OCc2ccccc2)cc1 ZINC000035982169 554118537 /nfs/dbraw/zinc/11/85/37/554118537.db2.gz IDNCGJNBTVSPSX-SANMLTNESA-N -1 0 589.402 5.553 50 10 KKCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C2=O)c1 ZINC000098050591 554175470 /nfs/dbraw/zinc/17/54/70/554175470.db2.gz AEJFISIROGLZOA-COEJQBHMSA-N -1 0 572.064 7.748 50 10 KKCARM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3cccc(Cl)c3)N=C2C)ccc1Cl ZINC000100041065 554192158 /nfs/dbraw/zinc/19/21/58/554192158.db2.gz FDHULDKYQKRREM-OZEVPFDHSA-N -1 0 579.875 7.084 50 10 KKCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C2=O)c1 ZINC000100144802 554230016 /nfs/dbraw/zinc/23/00/16/554230016.db2.gz QLSGBQQPMODKDT-BRPDVVIDSA-N -1 0 558.037 7.440 50 10 KKCARM CCc1cc(C)cc(OCCOc2ccc(Br)cc2/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)c1 ZINC000100159467 554234074 /nfs/dbraw/zinc/23/40/74/554234074.db2.gz ARVUZNSZNGDGIU-KOEQRZSOSA-N -1 0 579.447 5.453 50 10 KKCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Br)cc4)c3-c3ccccc3)C2=O)c1 ZINC000100192423 554245060 /nfs/dbraw/zinc/24/50/60/554245060.db2.gz GWJSSNSRZHSUSX-COEJQBHMSA-N -1 0 616.515 7.857 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000100192898 554245452 /nfs/dbraw/zinc/24/54/52/554245452.db2.gz OJUFNRDVEUVBIY-UDWIEESQSA-N -1 0 521.367 5.012 50 10 KKCARM CCOC(=O)c1c(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)sc(C)c1-c1ccc2cc(OC)ccc2c1 ZINC000100209352 554248628 /nfs/dbraw/zinc/24/86/28/554248628.db2.gz QOGKIEJWCRIQJN-ONUIUJJFSA-N -1 0 539.657 7.089 50 10 KKCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccc([C@H](C)CC)cc4)C3=O)c1C)CCCC2 ZINC000100209921 554248906 /nfs/dbraw/zinc/24/89/06/554248906.db2.gz GHTPEBZIOIQCMY-UPMNJHNBSA-N -1 0 589.783 6.556 50 10 KKCARM CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(Br)c5ccccc54)C3=O)o2)cc1 ZINC000100210630 554248917 /nfs/dbraw/zinc/24/89/17/554248917.db2.gz UJNYRIJOAURMIK-QNGOZBTKSA-N -1 0 531.362 5.500 50 10 KKCARM CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(OC)cc4)C3=O)c2-c2ccccc2)cc1 ZINC000100211703 554249245 /nfs/dbraw/zinc/24/92/45/554249245.db2.gz GSRIOCZKNDUHIT-VAMRJTSQSA-N -1 0 627.722 6.828 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)ccc1OCc1cccc(C)c1 ZINC000100227072 554253485 /nfs/dbraw/zinc/25/34/85/554253485.db2.gz WKVDYIVQEJZHSU-XKZIYDEJSA-N -1 0 551.462 5.567 50 10 KKCARM Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)o1 ZINC000100319515 554304204 /nfs/dbraw/zinc/30/42/04/554304204.db2.gz WFPPYILESFTJIX-VXLYETTFSA-N -1 0 534.840 6.775 50 10 KKCARM O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1CCS(=O)(=O)[O-] ZINC000049694485 554324375 /nfs/dbraw/zinc/32/43/75/554324375.db2.gz WILPFKVTYXJQQV-XYGWBWBKSA-N -1 0 612.154 5.861 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(Cl)cc4Cl)c(OC)c3)C2=O)cc1 ZINC000100345205 554329850 /nfs/dbraw/zinc/32/98/50/554329850.db2.gz MHVPUGYIBZNZSJ-JAIQZWGSSA-N -1 0 527.360 5.256 50 10 KKCARM COC(=O)c1ccc([C@@H]2N=C(c3ccc(OC)cc3)C[C@H](c3cc(Br)cc(Br)c3[O-])N2)cc1 ZINC000053364122 554346636 /nfs/dbraw/zinc/34/66/36/554346636.db2.gz IDMLNEFDSBHAFS-ISKFKSNPSA-N -1 0 574.269 5.935 50 10 KKCARM O=C([O-])c1ccc2nc3c4cc(I)ccc4c4ccc(I)cc4c3nc2c1 ZINC000100427761 554389895 /nfs/dbraw/zinc/38/98/95/554389895.db2.gz JHLLOAQSAMJLNC-UHFFFAOYSA-N -1 0 576.131 5.997 50 10 KKCARM CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000100540625 554412761 /nfs/dbraw/zinc/41/27/61/554412761.db2.gz NHDGOXPLUUEQQL-YBEGLDIGSA-N -1 0 530.718 5.775 50 10 KKCARM CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)[O-])C3=O)c3ccccc32)cc1 ZINC000100834334 554483219 /nfs/dbraw/zinc/48/32/19/554483219.db2.gz CIKCLTHFSUNMQZ-ZIADKAODSA-N -1 0 623.797 6.238 50 10 KKCARM O=C([O-])CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S ZINC000100838483 554485937 /nfs/dbraw/zinc/48/59/37/554485937.db2.gz HDMRHTKBUPWCLW-XYGWBWBKSA-N -1 0 576.099 6.448 50 10 KKCARM CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)c(C)c1 ZINC000100840482 554489165 /nfs/dbraw/zinc/48/91/65/554489165.db2.gz NWZVDSXVCLTFNH-QLTSDVKISA-N -1 0 633.880 8.823 50 10 KKCARM COc1cc(/C=C2/SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000101124719 554644791 /nfs/dbraw/zinc/64/47/91/554644791.db2.gz HMPUVVRMANGWEC-DZSAKIAFSA-N -1 0 526.035 5.955 50 10 KKCARM Cc1ccc(CN2c3ccccc3/C(=C3/SC(=S)N(CCCCCCCCCCC(=O)[O-])C3=O)C2=O)cc1 ZINC000101335239 554734322 /nfs/dbraw/zinc/73/43/22/554734322.db2.gz MACOJRWIDNGGFV-RQZHXJHFSA-N -1 0 550.746 6.709 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000101724717 554832765 /nfs/dbraw/zinc/83/27/65/554832765.db2.gz LQLOWYOGNIDLBO-WGOQTCKBSA-N -1 0 572.643 6.124 50 10 KKCARM CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c([O-])c(Br)c2O)N3)C1 ZINC000102088517 554876973 /nfs/dbraw/zinc/87/69/73/554876973.db2.gz KSGJPHCSDGFVTG-NIVTXAMTSA-N -1 0 544.309 6.654 50 10 KKCARM Cc1cc(C(=O)CSc2nnc(Cc3ccc(C(C)(C)C)cc3)c(=O)[n-]2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000102910410 555142805 /nfs/dbraw/zinc/14/28/05/555142805.db2.gz QNQXPIJZTTZTPH-UHFFFAOYSA-N -1 0 554.638 6.455 50 10 KKCARM O=C1C[C@H](c2ccccc2OCCc2ccccc2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108449077 571424581 /nfs/dbraw/zinc/42/45/81/571424581.db2.gz KIRMHYWZANMALI-HXUWFJFHSA-N -1 0 552.535 5.345 50 10 biogenic KKCARM COc1cccc([C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)c1OCCc1ccc2c(c1)CCO2 ZINC000108451048 571425512 /nfs/dbraw/zinc/42/55/12/571425512.db2.gz COMWOMMKCWRXQY-HSZRJFAPSA-N -1 0 592.600 5.877 50 10 biogenic KKCARM O=C([O-])CCC(=O)Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)c1 ZINC000113559977 571439896 /nfs/dbraw/zinc/43/98/96/571439896.db2.gz UZPJYHAJHWTIOR-SPMBKGGMSA-N -1 0 502.552 5.330 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1 ZINC000150343339 571458871 /nfs/dbraw/zinc/45/88/71/571458871.db2.gz KPOPVNQLMNQFPQ-USHMODERSA-N -1 0 622.906 7.894 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCc1cccc2ccccc21 ZINC000150343336 571458877 /nfs/dbraw/zinc/45/88/77/571458877.db2.gz OEXOQRDWBVQJCP-YDZHTSKRSA-N -1 0 638.845 6.352 50 10 KKCARM CCOC(=O)c1cc2c(cc1Cl)N(CC)/C(=C/C=C\c1n(CC)c3cc(Cl)c(C(=O)OCC)cc3[n+]1CCCS(=O)(=O)[O-])N2CCCS(=O)(=O)[O-] ZINC000150584421 571521863 /nfs/dbraw/zinc/52/18/63/571521863.db2.gz SLBWZNJASGMMAK-UHFFFAOYSA-O -1 0 788.749 5.366 50 10 KKCARM Nc1cc(N)c(NN=C2C=C([N+](=O)[O-])C=CC2=O)cc1N=Nc1cccc2c1cccc2S(=O)(=O)[O-] ZINC000256385922 572305592 /nfs/dbraw/zinc/30/55/92/572305592.db2.gz VMKWPUCCYMSOEA-UHFFFAOYSA-N -1 0 507.488 5.696 50 10 KKCARM COC(=O)Cc1c(-c2ccc(Cl)cc2)oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000604405099 1071271876 /nfs/dbraw/zinc/27/18/76/1071271876.db2.gz WJLMPCNIUOXGAS-UHFFFAOYSA-N -1 0 508.866 5.065 50 10 KKCARM COc1ccc(CCOc2cccc([C@@H](CC(=O)N3CCOCC3)c3c(=O)c(O)c([O-])c4c(O)cc(-c5ccccc5)oc3-4)c2)cc1 ZINC000217841507 1071292859 /nfs/dbraw/zinc/29/28/59/1071292859.db2.gz KVFFOQRZZFJXMH-MUUNZHRXSA-N -1 0 637.685 5.588 50 10 biogenic KKCARM C[C@@H]1CN(Cc2c([O-])ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)c(C(F)(F)F)oc32)C[C@@H](C)O1 ZINC000019791822 193885104 /nfs/dbraw/zinc/88/51/04/193885104.db2.gz QFOLCHDCWVUOMA-QZTJIDSGSA-N -1 0 525.523 6.586 50 10 KKCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000000640698 551506894 /nfs/dbraw/zinc/50/68/94/551506894.db2.gz ROHGDMWVSOBMDE-LDADJPATSA-N -1 0 518.194 5.796 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1C ZINC000000640733 551506897 /nfs/dbraw/zinc/50/68/97/551506897.db2.gz NIUDXUDKIQNQBS-FYJGNVAPSA-N -1 0 507.384 5.197 50 10 KKCARM Cc1cccc(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)c1 ZINC000001830322 551711261 /nfs/dbraw/zinc/71/12/61/551711261.db2.gz VEELESSJSBPIMF-UQQQWYQISA-N -1 0 513.981 6.579 50 10 KKCARM O=C([O-])c1cccc(N2C(=O)/C(=C/c3ccccc3OCc3ccc(Cl)cc3Cl)SC2=S)c1 ZINC000001867501 551718345 /nfs/dbraw/zinc/71/83/45/551718345.db2.gz YIIOTGYPWJDOCL-NHDPSOOVSA-N -1 0 516.427 6.676 50 10 KKCARM O=C([O-])c1cc(N2C(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)C=C2c2ccccc2)ccc1Cl ZINC000002059089 551741014 /nfs/dbraw/zinc/74/10/14/551741014.db2.gz GSVCAUPRTRDXTO-RGEXLXHISA-N -1 0 546.804 7.532 50 10 KKCARM Cc1cccc(N2C(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C(=O)[N-]C2=S)c1 ZINC000002062480 551743570 /nfs/dbraw/zinc/74/35/70/551743570.db2.gz IRNKLPASICHGIX-ZTKZIYFRSA-N -1 0 574.105 8.445 50 10 KKCARM COc1c(Br)cc([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c([O-])c1Br ZINC000002068773 551746427 /nfs/dbraw/zinc/74/64/27/551746427.db2.gz XZMPRDGKFVNJBM-MRXNPFEDSA-N -1 0 526.210 5.003 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)SC1=S ZINC000002119615 551770053 /nfs/dbraw/zinc/77/00/53/551770053.db2.gz YQFPNWIOCSQBLV-SOFYXZRVSA-N -1 0 533.252 5.621 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)SC1=S ZINC000002119612 551770078 /nfs/dbraw/zinc/77/00/78/551770078.db2.gz YQFPNWIOCSQBLV-OMCISZLKSA-N -1 0 533.252 5.621 50 10 KKCARM O=C(Oc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 ZINC000002123412 551771311 /nfs/dbraw/zinc/77/13/11/551771311.db2.gz KJEFMGQAVRDSDH-UHFFFAOYSA-N -1 0 556.603 5.097 50 10 KKCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCc1c(Cl)cccc1Cl ZINC000002180291 551785006 /nfs/dbraw/zinc/78/50/06/551785006.db2.gz CCNLGRNFUMNMJE-MHWRWJLKSA-N -1 0 508.188 6.341 50 10 KKCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1Cl ZINC000002262951 551803954 /nfs/dbraw/zinc/80/39/54/551803954.db2.gz UETHOCIDWGYLHA-MOSHPQCFSA-N -1 0 514.028 5.267 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cn(CCCOc2ccccc2Cl)c2ccccc12 ZINC000002237222 552082952 /nfs/dbraw/zinc/08/29/52/552082952.db2.gz MKTJGFQVLXLEQR-JWGURIENSA-N -1 0 517.944 5.569 50 10 KKCARM COc1cc(N2C(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C(=O)[N-]C2=S)cc(OC)c1OC ZINC000002261495 552084325 /nfs/dbraw/zinc/08/43/25/552084325.db2.gz GHCHAANXZNLLGE-LPYMAVHISA-N -1 0 527.602 5.387 50 10 KKCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1cn(CCCOc2ccccc2Cl)c2ccccc12 ZINC000002315248 552092352 /nfs/dbraw/zinc/09/23/52/552092352.db2.gz NBXLUQPKCHRPFC-QNGOZBTKSA-N -1 0 503.942 5.019 50 10 KKCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)C1=Cc1ccc2c(c1)CCN2Cc1ccccc1Cl ZINC000002337069 552097293 /nfs/dbraw/zinc/09/72/93/552097293.db2.gz SSKOUAXKAQJMBG-FYJGNVAPSA-N -1 0 508.430 6.228 50 10 KKCARM CCOc1ccc(N2C(=O)C(=Cc3ccc4c(c3)CCN4Cc3ccccc3Cl)C(=O)[N-]C2=S)cc1 ZINC000002396292 552110202 /nfs/dbraw/zinc/11/02/02/552110202.db2.gz WBIVFBMICKFTDK-XQNSMLJCSA-N -1 0 518.038 5.973 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000002453260 552124198 /nfs/dbraw/zinc/12/41/98/552124198.db2.gz WLQOBKFXVXHMHL-LPYMAVHISA-N -1 0 545.349 5.027 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4c(Cl)cccc4Cl)c4ccccc34)C2=O)cc1Cl ZINC000002594647 552134245 /nfs/dbraw/zinc/13/42/45/552134245.db2.gz WJIOWHPIUQQIDQ-YBFXNURJSA-N -1 0 538.818 6.829 50 10 KKCARM O=C([O-])CCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S ZINC000002672263 552153588 /nfs/dbraw/zinc/15/35/88/552153588.db2.gz ORZZUOXPUSMLDW-MRCUWXFGSA-N -1 0 501.029 5.103 50 10 KKCARM COc1cc(C(=O)N[C@H](c2ccccc2Cl)c2cc([N+](=O)[O-])c3cccnc3c2[O-])cc(OC)c1OC ZINC000002921365 552220798 /nfs/dbraw/zinc/22/07/98/552220798.db2.gz IOECJGFZLMIWFK-JOCHJYFZSA-N -1 0 523.929 5.047 50 10 KKCARM O=S(=O)([O-])CCCN1C(=C/C=C/c2sc3ccc4sccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc3ccccc3c21 ZINC000004048206 552431608 /nfs/dbraw/zinc/43/16/08/552431608.db2.gz PKZDVOWGHPECRO-UHFFFAOYSA-O -1 0 659.878 6.579 50 10 KKCARM CCC(=C\c1sc2ccc3ccsc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccc3sccc3c2N1CCCS(=O)(=O)[O-] ZINC000004551960 552465868 /nfs/dbraw/zinc/46/58/68/552465868.db2.gz MXRTXWKSZCNSHX-UHFFFAOYSA-O -1 0 693.961 7.421 50 10 KKCARM CCC(=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccccc2N1CCCS(=O)(=O)[O-] ZINC000004558550 552467230 /nfs/dbraw/zinc/46/72/30/552467230.db2.gz DXAALVISMDOVGJ-UHFFFAOYSA-O -1 0 667.898 6.215 50 10 KKCARM CC/C(C=C1Sc2ccc(OC)cc2N1CCCS(=O)(=O)[O-])=C/c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-] ZINC000004558567 552467354 /nfs/dbraw/zinc/46/73/54/552467354.db2.gz BTBUHSGLHXIGRD-UHFFFAOYSA-O -1 0 661.869 6.154 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)ccc1OCc1ccc2ccccc2c1 ZINC000006075448 552527417 /nfs/dbraw/zinc/52/74/17/552527417.db2.gz FBKDYWGMJUVTNV-OVVQPSECSA-N -1 0 534.612 6.391 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000006600602 552602676 /nfs/dbraw/zinc/60/26/76/552602676.db2.gz OORYONWSTWSUGR-LFVJCYFKSA-N -1 0 516.569 5.767 50 10 KKCARM COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000006924965 552980137 /nfs/dbraw/zinc/98/01/37/552980137.db2.gz HWSFNMLIXJHTLK-NZQKXSOJSA-N -1 0 520.210 6.712 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1cc(Br)ccc1OCc1ccc(I)cc1 ZINC000008383999 552988262 /nfs/dbraw/zinc/98/82/62/552988262.db2.gz LGQKZHNVIXBZQD-NDENLUEZSA-N -1 0 637.268 5.603 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000008397873 552997803 /nfs/dbraw/zinc/99/78/03/552997803.db2.gz IDIPDCNNOCODAY-XKZIYDEJSA-N -1 0 569.468 5.455 50 10 KKCARM CN(C)c1ccc(/C=C2/N=C(SCC(=O)Nc3ccc(Cl)c(C(=O)[O-])c3)N(c3ccccc3)C2=O)cc1 ZINC000008416801 553012480 /nfs/dbraw/zinc/01/24/80/553012480.db2.gz VABWPMPJLRYLNC-OEAKJJBVSA-N -1 0 535.025 5.220 50 10 KKCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc(Oc2ccccc2)cc1 ZINC000008435110 553029577 /nfs/dbraw/zinc/02/95/77/553029577.db2.gz GVIHQAVERPKYSW-IFQZSBTPSA-N -1 0 532.423 7.240 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000008437015 553031120 /nfs/dbraw/zinc/03/11/20/553031120.db2.gz SJYCHCMJSNBDIF-JEPNHJGPSA-N -1 0 712.916 8.729 50 10 KKCARM COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)c(Br)cc1OCc1ccccc1 ZINC000008443765 553048019 /nfs/dbraw/zinc/04/80/19/553048019.db2.gz CXHAZCQZZDAWFC-MTJSOVHGSA-N -1 0 521.367 5.541 50 10 KKCARM CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@H](C3=C(C)C)[C@@H]2C(=O)[O-])sc2c1CCCCCCCCCCC2 ZINC000008455315 553071974 /nfs/dbraw/zinc/07/19/74/553071974.db2.gz WUEWKIOEQWJMCU-JMLJLYKJSA-N -1 0 529.743 7.166 50 10 KKCARM CCOC(=O)c1c(NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])sc2c1CCCCCCCCCCC2 ZINC000008455482 553072527 /nfs/dbraw/zinc/07/25/27/553072527.db2.gz CTANUYONGFORHF-YADHBBJMSA-N -1 0 503.705 6.920 50 10 KKCARM CC(C)(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCc4ccc(Cl)cc4)c(Cl)c3)C2=O)cc1 ZINC000008712148 553126161 /nfs/dbraw/zinc/12/61/61/553126161.db2.gz RPQIMWODPYHSLD-CIAFOILYSA-N -1 0 557.861 7.190 50 10 KKCARM CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000008738363 553130652 /nfs/dbraw/zinc/13/06/52/553130652.db2.gz CXFKIFMPBJHSLK-ORSBSLGDSA-N -1 0 521.617 6.495 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC1=S ZINC000008821416 553155875 /nfs/dbraw/zinc/15/58/75/553155875.db2.gz JMBHEYJCRRTEIZ-OQKWZONESA-N -1 0 506.089 7.397 50 10 KKCARM CC[C@H](C)c1ccc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)cc2OC)cc1 ZINC000008843092 553165275 /nfs/dbraw/zinc/16/52/75/553165275.db2.gz URTSOCWZMGFRNA-HUBZVCNYSA-N -1 0 528.605 5.641 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4cccc(C)c4)c4ccccc34)C2=O)cc1 ZINC000008997507 553197782 /nfs/dbraw/zinc/19/77/82/553197782.db2.gz ADAQNWAIOMBGAM-ZXVVBBHZSA-N -1 0 507.590 5.852 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(Br)c2ccccc21 ZINC000009012275 553199840 /nfs/dbraw/zinc/19/98/40/553199840.db2.gz LJQJLNWYBXCGGV-FYJGNVAPSA-N -1 0 518.367 5.469 50 10 KKCARM CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4cccc(C)c4)c4ccccc34)C2=O)cc1 ZINC000009075976 553207487 /nfs/dbraw/zinc/20/74/87/553207487.db2.gz NHSYQJXQYKDROL-ATGXDJACSA-N -1 0 521.617 6.209 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccc(C)cc4)c4ccccc34)C2=O)cc1 ZINC000009075891 553207539 /nfs/dbraw/zinc/20/75/39/553207539.db2.gz SMIFZZYBCIWNLO-DIBXZPPDSA-N -1 0 507.590 5.648 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C\c1cccn1-c1ccccc1F ZINC000009265212 553229848 /nfs/dbraw/zinc/22/98/48/553229848.db2.gz LNOQJFAVBBOQBZ-MYYYXRDXSA-N -1 0 509.581 5.751 50 10 KKCARM CCN(CC)c1ccc(N2C(=O)/C(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)SC2=S)cc1 ZINC000009310418 553238916 /nfs/dbraw/zinc/23/89/16/553238916.db2.gz UPJZXBAASCVHAY-HYARGMPZSA-N -1 0 513.040 6.550 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc(C(C)C)cc1 ZINC000009311351 553239440 /nfs/dbraw/zinc/23/94/40/553239440.db2.gz YONYAKFJDIBAGD-MOSHPQCFSA-N -1 0 512.462 6.356 50 10 KKCARM CCCCc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(C(=O)OCC)cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000009311785 553239722 /nfs/dbraw/zinc/23/97/22/553239722.db2.gz YFEUDLMKXHAFNM-ITYLOYPMSA-N -1 0 529.662 5.445 50 10 KKCARM CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(Br)cc4)c3C)C2=O)cc1 ZINC000009428518 553260600 /nfs/dbraw/zinc/26/06/00/553260600.db2.gz XUXPYWHLIHKXGZ-OYJNRBEISA-N -1 0 520.427 6.037 50 10 KKCARM Cc1ccc(C(C)C)c(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)c1 ZINC000009477644 553272494 /nfs/dbraw/zinc/27/24/94/553272494.db2.gz JUUHGOAQFNPJQE-ONUIUJJFSA-N -1 0 525.605 5.797 50 10 KKCARM Cc1cccc(Cn2cc(/C=C3\C(=O)[N-]C(=S)N(c4cccc(Cl)c4C)C3=O)c3ccccc32)c1 ZINC000012468387 553367975 /nfs/dbraw/zinc/36/79/75/553367975.db2.gz YWDBMCAJXISVNC-HYARGMPZSA-N -1 0 500.023 5.791 50 10 KKCARM CN(C)c1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccccc2C(=O)[O-])[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000012560315 553394281 /nfs/dbraw/zinc/39/42/81/553394281.db2.gz DMCYFBIKHAAKSS-SIQNZXQZSA-N -1 0 522.649 5.954 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000013546341 553470039 /nfs/dbraw/zinc/47/00/39/553470039.db2.gz REDVCXGOJWOVEL-ZDLGFXPLSA-N -1 0 504.826 5.886 50 10 KKCARM Cc1ccc(C(C)C)c(OCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000013551734 553470459 /nfs/dbraw/zinc/47/04/59/553470459.db2.gz BYWCIFJXSCWJCX-ONUIUJJFSA-N -1 0 525.580 5.958 50 10 KKCARM CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1 ZINC000013647264 553480198 /nfs/dbraw/zinc/48/01/98/553480198.db2.gz ATNYFWJECDBGDH-HMAPJEAMSA-N -1 0 507.637 5.250 50 10 KKCARM O=C1[N-]C(=S)N(c2ccccc2Cl)C(=O)C1=Cc1ccc2c(c1)CCN2Cc1ccccc1Cl ZINC000013750113 553487699 /nfs/dbraw/zinc/48/76/99/553487699.db2.gz WIRIWYAKXHFLJH-XMHGGMMESA-N -1 0 508.430 6.228 50 10 KKCARM Cc1cc(OC(C)C)ccc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N(CCC(=O)[O-])C1=O ZINC000013811272 553492540 /nfs/dbraw/zinc/49/25/40/553492540.db2.gz VYQZXFXBTRFHQJ-HMAPJEAMSA-N -1 0 507.637 5.311 50 10 KKCARM COc1cc(OC)c(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCCC2)cc1OC ZINC000095479833 553701810 /nfs/dbraw/zinc/70/18/10/553701810.db2.gz TZCKGDUHRHWBRH-UHFFFAOYSA-N -1 0 505.527 5.646 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000022033900 553723241 /nfs/dbraw/zinc/72/32/41/553723241.db2.gz SZJSYSBYTDABRP-VCHYOVAHSA-N -1 0 515.378 5.140 50 10 KKCARM COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2cccc(Cl)c2)c1=O ZINC000097944355 553769309 /nfs/dbraw/zinc/76/93/09/553769309.db2.gz CJNFQOYUGCECFM-QNGOZBTKSA-N -1 0 511.003 5.176 50 10 KKCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)c(C)c1 ZINC000097946468 553779499 /nfs/dbraw/zinc/77/94/99/553779499.db2.gz GYBYWJZNQAEXHP-HFTWOUSFSA-N -1 0 591.799 7.653 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S ZINC000097946528 553780004 /nfs/dbraw/zinc/78/00/04/553780004.db2.gz MDJUYUVPRABKMC-ZIADKAODSA-N -1 0 607.798 5.559 50 10 KKCARM Cc1ccc(C(C)C)cc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N(CCCC(=O)[O-])C1=O ZINC000027018329 553823368 /nfs/dbraw/zinc/82/33/68/553823368.db2.gz FLSRMEKSQLFSGU-HAHDFKILSA-N -1 0 505.665 6.037 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)cc(OC)c1OCCOc1ccc(C)c(C)c1 ZINC000097958099 553851175 /nfs/dbraw/zinc/85/11/75/553851175.db2.gz UINDMOYVECCUFN-IWIPYMOSSA-N -1 0 530.577 5.281 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000097958508 553855199 /nfs/dbraw/zinc/85/51/99/553855199.db2.gz IWKRCZBBEQYGAH-HMAPJEAMSA-N -1 0 599.865 6.774 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1c(C)cccc1C ZINC000097958529 553855420 /nfs/dbraw/zinc/85/54/20/553855420.db2.gz IKBRCMFRHUSLIN-XQNSMLJCSA-N -1 0 534.996 6.320 50 10 KKCARM CC(C)(c1ccccc1)c1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2)cc1 ZINC000097958669 553856841 /nfs/dbraw/zinc/85/68/41/553856841.db2.gz PEKLMEXTJNLCFB-JBASAIQMSA-N -1 0 625.519 7.740 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000097958711 553857088 /nfs/dbraw/zinc/85/70/88/553857088.db2.gz AGANSFMLUINVLB-UCQKPKSFSA-N -1 0 613.892 7.083 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000097958745 553857383 /nfs/dbraw/zinc/85/73/83/553857383.db2.gz YOHQBWIFMZMVMZ-RGVLZGJSSA-N -1 0 590.257 7.240 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1ccccc1C ZINC000097958763 553857450 /nfs/dbraw/zinc/85/74/50/553857450.db2.gz QALJANFJLAZICY-CIAFOILYSA-N -1 0 525.388 6.786 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000097958851 553858340 /nfs/dbraw/zinc/85/83/40/553858340.db2.gz DWFDKJHVRFHDBI-BKUYFWCQSA-N -1 0 541.387 6.275 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)cc(OC)c1OCCOc1ccccc1Cl ZINC000097958911 553858689 /nfs/dbraw/zinc/85/86/89/553858689.db2.gz PVQKPSZQMOCPND-ZHZULCJRSA-N -1 0 536.968 5.317 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 ZINC000097958884 553858735 /nfs/dbraw/zinc/85/87/35/553858735.db2.gz RTZLFGQGBUKQMZ-LPYMAVHISA-N -1 0 599.865 6.692 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1cccc(C)c1 ZINC000097958909 553858758 /nfs/dbraw/zinc/85/87/58/553858758.db2.gz LGAWPYRLDJZXDF-FYJGNVAPSA-N -1 0 521.367 5.852 50 10 KKCARM CCC(=Nc1cc(Cl)ccc1OC)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000097958939 553859087 /nfs/dbraw/zinc/85/90/87/553859087.db2.gz ZBRKCJJGPYOMBF-NCELDCMTSA-N -1 0 569.539 7.883 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc(OC)cc1 ZINC000097958966 553859343 /nfs/dbraw/zinc/85/93/43/553859343.db2.gz BJYLXSAMZZRSFW-XQNSMLJCSA-N -1 0 581.419 5.821 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cccc(OCCOc2ccc(C3CCCCC3)cc2)c1 ZINC000097959024 553860044 /nfs/dbraw/zinc/86/00/44/553860044.db2.gz KZCSKVICGGEPDF-VFCFBJKWSA-N -1 0 589.486 7.461 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cccc(OCc2cccc3ccccc32)c1 ZINC000097959112 553860684 /nfs/dbraw/zinc/86/06/84/553860684.db2.gz IXZLSOYHBXXBEP-PCLIKHOPSA-N -1 0 527.374 6.688 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000097959187 553861403 /nfs/dbraw/zinc/86/14/03/553861403.db2.gz QEVFBEPNAZMROT-JAIQZWGSSA-N -1 0 573.802 6.726 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(OCCOc2ccc(Br)cc2)cc1 ZINC000097959219 553861731 /nfs/dbraw/zinc/86/17/31/553861731.db2.gz KUXZSXRMPGEYSB-PXLXIMEGSA-N -1 0 541.785 6.067 50 10 KKCARM CC[C@H](C)c1ccc(OCCOc2ccc(Cl)cc2C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000097959196 553861757 /nfs/dbraw/zinc/86/17/57/553861757.db2.gz QHFJYSULOSSEDK-XGDNCFSYSA-N -1 0 533.024 7.126 50 10 KKCARM CC[C@H](C)c1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2)cc1 ZINC000097959416 553863602 /nfs/dbraw/zinc/86/36/02/553863602.db2.gz FXGIIBYOGCHSRG-KQBNZFRXSA-N -1 0 563.448 6.927 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc(Br)c1OCCOc1cccc(OC)c1 ZINC000097959443 553863668 /nfs/dbraw/zinc/86/36/68/553863668.db2.gz LOLUWXWTVJLUBR-OEAKJJBVSA-N -1 0 611.445 5.830 50 10 KKCARM Cc1c(Cl)cccc1N1C(=O)C(=Cc2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)[N-]C1=S ZINC000097959649 553865196 /nfs/dbraw/zinc/86/51/96/553865196.db2.gz VQTCUQYOPRCSGP-KGENOOAVSA-N -1 0 529.021 5.913 50 10 KKCARM Cc1ccc(N2C(=O)C(=Cc3cc(Br)c(Sc4ccc(Cl)cc4)o3)C(=O)[N-]C2=S)c(C)c1 ZINC000097960831 553873653 /nfs/dbraw/zinc/87/36/53/553873653.db2.gz JNKCKGWEGLEFQK-LICLKQGHSA-N -1 0 547.883 7.135 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1cccc2ccccc21 ZINC000097960833 553873705 /nfs/dbraw/zinc/87/37/05/553873705.db2.gz NEHYCFLJWNMQJL-ZHZULCJRSA-N -1 0 520.441 7.226 50 10 KKCARM O=C([N-]N1C(=O)/C(=C\c2cn(Cc3c(F)cccc3Cl)c3ccccc23)SC1=S)c1cccs1 ZINC000097961134 553875328 /nfs/dbraw/zinc/87/53/28/553875328.db2.gz MYQVPDWUCGIBNR-SRZZPIQSSA-N -1 0 528.055 6.090 50 10 KKCARM O=C1/C(=C\c2cc(I)c([O-])c(I)c2)SC(=S)N1c1ccc(F)c(Cl)c1 ZINC000097962200 553883523 /nfs/dbraw/zinc/88/35/23/553883523.db2.gz WGNJCIWBAMSRFP-WLRTZDKTSA-N -1 0 617.630 5.800 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C\c2cn(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc23)SC1=S ZINC000097962196 553883540 /nfs/dbraw/zinc/88/35/40/553883540.db2.gz YDELYXMBYJAPAX-CNHKJKLMSA-N -1 0 553.971 5.238 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)cc(Br)c1O ZINC000097962645 553884912 /nfs/dbraw/zinc/88/49/12/553884912.db2.gz OHODYMVJRHINFL-NTUHNPAUSA-N -1 0 540.233 5.296 50 10 KKCARM CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)Nc3[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3cccc4ccccc43)cc2)c(C(C)(C)CC)c1 ZINC000097962862 553885720 /nfs/dbraw/zinc/88/57/20/553885720.db2.gz OBTOFLITCXQTEV-JTHVEKMRSA-N -1 0 826.225 11.435 50 10 KKCARM CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)Nc3[n-]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(OC)cc3)cc2)c(C(C)(C)CC)c1 ZINC000097962914 553886035 /nfs/dbraw/zinc/88/60/35/553886035.db2.gz YETRPNXXWMFMAX-SCJSMODBSA-N -1 0 806.191 10.291 50 10 KKCARM CCC(C)(C)c1ccc(N=Nc2c(NS(=O)(=O)c3ccc(C)cc3)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000097963986 553895665 /nfs/dbraw/zinc/89/56/65/553895665.db2.gz BGBAOAQUXVYOEC-USTXVIIHSA-N -1 0 503.628 5.474 50 10 KKCARM CC[C@@H](C)c1ccc(OCCOc2c(Br)cc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)cc2OC)cc1 ZINC000097966208 553907676 /nfs/dbraw/zinc/90/76/76/553907676.db2.gz FMIRIXVQBDZLDN-VKINRBECSA-N -1 0 565.464 5.890 50 10 KKCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)cc1CSc1ccccn1 ZINC000097966363 553908389 /nfs/dbraw/zinc/90/83/89/553908389.db2.gz KRMFNFMGFVNKBK-UYRXBGFRSA-N -1 0 571.396 5.494 50 10 KKCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000097966426 553908622 /nfs/dbraw/zinc/90/86/22/553908622.db2.gz ZEGRJCXSUQTECL-UCQKPKSFSA-N -1 0 564.392 5.502 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000097967569 553920222 /nfs/dbraw/zinc/92/02/22/553920222.db2.gz AQOOSPCTYWMEIH-NDENLUEZSA-N -1 0 545.764 5.223 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCc1c(Cl)cccc1Cl ZINC000033332239 553920973 /nfs/dbraw/zinc/92/09/73/553920973.db2.gz JAAZCHXLYCZXMV-YBEGLDIGSA-N -1 0 503.769 5.696 50 10 KKCARM CCCOc1c(Br)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC ZINC000033348148 553922106 /nfs/dbraw/zinc/92/21/06/553922106.db2.gz RMHLKOKKEOHJFB-GZTJUZNOSA-N -1 0 503.349 5.152 50 10 KKCARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=Cc1ccc(OCc2ccc3ccccc3c2)c(Br)c1 ZINC000033353929 553927488 /nfs/dbraw/zinc/92/74/88/553927488.db2.gz XWTCDGOJKKLJJH-KGENOOAVSA-N -1 0 561.432 6.992 50 10 KKCARM COC(=O)C[C@@H](c1ccc(OCCc2ccccc2)c(OC)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971918 553964002 /nfs/dbraw/zinc/96/40/02/553964002.db2.gz UOQALGJNBNTZHG-NRFANRHFSA-N -1 0 614.603 5.313 50 10 biogenic KKCARM COc1cccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)c1OCc1ccc(C(C)C)cc1 ZINC000097972082 553965758 /nfs/dbraw/zinc/96/57/58/553965758.db2.gz BBUXXPRTIXHYTG-QHCPKHFHSA-N -1 0 594.616 6.729 50 10 biogenic KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1 ZINC000033661619 553966779 /nfs/dbraw/zinc/96/67/79/553966779.db2.gz MMLYVWUQICLCLE-CJLVFECKSA-N -1 0 507.637 5.394 50 10 KKCARM COc1ccc(N2CCN([C@@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3ccc(Cl)cc3Cl)CC2)cc1 ZINC000097992548 554030532 /nfs/dbraw/zinc/03/05/32/554030532.db2.gz RSKYCTYTKFCHIS-JOCHJYFZSA-N -1 0 556.475 5.983 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1ccc(Cl)cc1 ZINC000035190572 554041294 /nfs/dbraw/zinc/04/12/94/554041294.db2.gz GQYGLEFYNHEVGA-STZFKDTASA-N -1 0 513.377 5.311 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)c(C)n1-c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000100115323 554223164 /nfs/dbraw/zinc/22/31/64/554223164.db2.gz JNWVURHCDKFJKD-QRQIAZFYSA-N -1 0 600.538 6.575 50 10 KKCARM CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3/C(=O)[N-]C(=O)N(c4cc(C)cc(C)c4)C3=O)c2-c2ccccc2)cc1 ZINC000100192425 554245142 /nfs/dbraw/zinc/24/51/42/554245142.db2.gz RPFRVLHPSTZGPD-JDCMOKTRSA-N -1 0 609.682 7.271 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000100192788 554245187 /nfs/dbraw/zinc/24/51/87/554245187.db2.gz XKLKEMUORVQLJW-USHMODERSA-N -1 0 589.007 7.039 50 10 KKCARM CCc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)C(=O)[N-]C1=S ZINC000100213185 554249633 /nfs/dbraw/zinc/24/96/33/554249633.db2.gz IPJFGXCVOAGUIE-KGENOOAVSA-N -1 0 569.468 5.401 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000100216328 554250644 /nfs/dbraw/zinc/25/06/44/554250644.db2.gz LTFNMBWHTVHMBT-QJOMJCCJSA-N -1 0 598.725 6.257 50 10 KKCARM CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(C)c(C)c4)C3=O)c2-c2ccccc2)cc1 ZINC000100222804 554252060 /nfs/dbraw/zinc/25/20/60/554252060.db2.gz FDMLXFYGTMVSNW-WEMUVCOSSA-N -1 0 609.682 7.271 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc(OCc2ccccc2F)cc1 ZINC000100223967 554252440 /nfs/dbraw/zinc/25/24/40/554252440.db2.gz AYRLTGRGWLIVGA-HZHRSRAPSA-N -1 0 594.495 6.950 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccccc1C ZINC000100230106 554255753 /nfs/dbraw/zinc/25/57/53/554255753.db2.gz YDQPJPFRXPDSBK-JCMHNJIXSA-N -1 0 579.447 5.589 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccccc1C ZINC000100230516 554256436 /nfs/dbraw/zinc/25/64/36/554256436.db2.gz RUHOWRWSJCOEER-QNGOZBTKSA-N -1 0 537.410 5.075 50 10 KKCARM Cc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(I)c3)SC2=S)cc1C ZINC000100325969 554310022 /nfs/dbraw/zinc/31/00/22/554310022.db2.gz DPPZJJZNIRKPOG-YDZHTSKRSA-N -1 0 601.487 6.591 50 10 KKCARM CN(C)c1ccc(N2C(=O)/C(=C\c3cc(I)c([O-])c(I)c3)SC2=S)cc1 ZINC000100340516 554324886 /nfs/dbraw/zinc/32/48/86/554324886.db2.gz PJTBCMOXZREDLB-OQLLNIDSSA-N -1 0 608.264 5.073 50 10 KKCARM O=C(c1ccccc1)c1cc(Cl)ccc1N=Cc1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000100408726 554374443 /nfs/dbraw/zinc/37/44/43/554374443.db2.gz FJIDGZUQWSKIPM-GHRIWEEISA-N -1 0 526.927 6.442 50 10 KKCARM Cc1ccc(C(C)C)cc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N(NC(=O)c2ccccc2Cl)C1=O ZINC000100740565 554462874 /nfs/dbraw/zinc/46/28/74/554462874.db2.gz GOTXFARWXDGRPM-QQXSKIMKSA-N -1 0 573.143 7.171 50 10 KKCARM COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)[O-])C3=O)c3ccccc32)cc1 ZINC000100836627 554483692 /nfs/dbraw/zinc/48/36/92/554483692.db2.gz IKFABZQMIVFFCT-DQSJHHFOSA-N -1 0 609.770 5.847 50 10 KKCARM CCOc1cc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)ccc1OCc1ccccc1Cl ZINC000100856626 554493742 /nfs/dbraw/zinc/49/37/42/554493742.db2.gz MIFWFYZFGQQSRD-GBQPJDALSA-N -1 0 540.062 6.345 50 10 KKCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1Cl ZINC000100871524 554499610 /nfs/dbraw/zinc/49/96/10/554499610.db2.gz KQZKDSPYOGYHOG-JCMHNJIXSA-N -1 0 542.082 6.048 50 10 KKCARM CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)c2cc(Br)ccc21 ZINC000100872624 554501360 /nfs/dbraw/zinc/50/13/60/554501360.db2.gz HRBCCDYDMOTRKH-VHXPQNKSSA-N -1 0 595.625 7.153 50 10 KKCARM Cc1ccc(C)c(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCCCCCCC(=O)[O-])C3=O)c3ccccc32)c1 ZINC000100893154 554512890 /nfs/dbraw/zinc/51/28/90/554512890.db2.gz URKVDEGLZKJYRK-ZIADKAODSA-N -1 0 607.798 6.456 50 10 KKCARM O=S(=O)(c1cc(Cl)cc(Cl)c1[O-])N1CCN(CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000100900931 554514419 /nfs/dbraw/zinc/51/44/19/554514419.db2.gz NDGSGOFGHXMTPD-VWLOTQADSA-N -1 0 589.463 5.830 50 10 KKCARM COC(=O)c1ccc(N=C(C)c2c(CSc3ccc(Cl)cc3)[n-]n(-c3nc4ccccc4s3)c2=O)cc1 ZINC000100918880 554520512 /nfs/dbraw/zinc/52/05/12/554520512.db2.gz PGRHMMJZPWJKHL-JLPGSUDCSA-N -1 0 549.077 6.617 50 10 KKCARM CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000100956417 554539604 /nfs/dbraw/zinc/53/96/04/554539604.db2.gz OOFCPUDYZDNVLU-DBZAVIBRSA-N -1 0 526.420 6.054 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1Cl ZINC000100965389 554543230 /nfs/dbraw/zinc/54/32/30/554543230.db2.gz YGHMOXBELPWLRC-UCQKPKSFSA-N -1 0 534.399 6.002 50 10 KKCARM CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1 ZINC000101020392 554561479 /nfs/dbraw/zinc/56/14/79/554561479.db2.gz YVJRUUKWSORSIC-QJOMJCCJSA-N -1 0 537.732 6.498 50 10 KKCARM O=C([O-])CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3)c2)SC1=S ZINC000101062616 554570640 /nfs/dbraw/zinc/57/06/40/554570640.db2.gz ONAPTVCMZBLGKT-UQQQWYQISA-N -1 0 541.654 5.794 50 10 KKCARM CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)c1 ZINC000101122487 554643906 /nfs/dbraw/zinc/64/39/06/554643906.db2.gz PCCWXYZUZYFEQB-LPYMAVHISA-N -1 0 505.361 5.508 50 10 KKCARM COc1cc(/C=C2/SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000101124722 554644801 /nfs/dbraw/zinc/64/48/01/554644801.db2.gz HMPUVVRMANGWEC-CLMUKVTESA-N -1 0 526.035 5.955 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S ZINC000101129652 554648629 /nfs/dbraw/zinc/64/86/29/554648629.db2.gz KCAJFHUZCNHRKR-LYBHJNIJSA-N -1 0 553.775 7.398 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000101432277 554770517 /nfs/dbraw/zinc/77/05/17/554770517.db2.gz LDEVPQMSCUGJDO-ZVHZXABRSA-N -1 0 557.563 5.160 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1 ZINC000101479687 554783236 /nfs/dbraw/zinc/78/32/36/554783236.db2.gz UOFMAIMRJCGWTQ-MFOYZWKCSA-N -1 0 595.220 5.647 50 10 KKCARM CCC(C)(C)c1ccc(N=Nc2c(NS(=O)(=O)c3ccc(C)cc3)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000102151704 554889726 /nfs/dbraw/zinc/88/97/26/554889726.db2.gz BGBAOAQUXVYOEC-RVGLIBJPSA-N -1 0 503.628 5.474 50 10 KKCARM CN(C)c1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(F)cc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1 ZINC000102680696 555005268 /nfs/dbraw/zinc/00/52/68/555005268.db2.gz PBOCITCCQIVDRE-JCOAXYOVSA-N -1 0 527.596 6.307 50 10 KKCARM COc1ccc(NC(=O)c2c([N-]S(=O)(=O)c3cc(Br)ccc3Br)sc3c2CCCC3)cc1 ZINC000102927226 555151982 /nfs/dbraw/zinc/15/19/82/555151982.db2.gz OCONLWAAKQKULB-UHFFFAOYSA-N -1 0 600.354 6.214 50 10 KKCARM O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000102938607 555167114 /nfs/dbraw/zinc/16/71/14/555167114.db2.gz SXGOOEITOZIFJZ-UHFFFAOYSA-N -1 0 561.413 5.278 50 10 KKCARM CCN(CC)c1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(F)cc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1 ZINC000103450594 555420723 /nfs/dbraw/zinc/42/07/23/555420723.db2.gz PLBSYXWBAXBGAU-FLASPHMUSA-N -1 0 555.650 7.087 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCCOc1cccc(C)c1 ZINC000103680125 555462323 /nfs/dbraw/zinc/46/23/23/555462323.db2.gz HFNVIQBKFMYGFN-KQWNVCNZSA-N -1 0 551.437 5.466 50 10 KKCARM Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)N(c3ccccc3)C2=S)cc1C ZINC000104107941 571373974 /nfs/dbraw/zinc/37/39/74/571373974.db2.gz UKLZKKVQJSWQJQ-UQQQWYQISA-N -1 0 522.582 6.010 50 10 KKCARM COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108448454 571424149 /nfs/dbraw/zinc/42/41/49/571424149.db2.gz OMTYAVMNZCQKEU-IBGZPJMESA-N -1 0 556.523 5.318 50 10 biogenic KKCARM COc1ccc(CCOc2ccccc2[C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000108448364 571424246 /nfs/dbraw/zinc/42/42/46/571424246.db2.gz STZBCCKTMKALQZ-JOCHJYFZSA-N -1 0 566.562 5.648 50 10 biogenic KKCARM COc1ccc(CCOc2ccc([C@@H]3CC(=O)Oc4cc([O-])c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)cc2OC)cc1 ZINC000108449172 571424760 /nfs/dbraw/zinc/42/47/60/571424760.db2.gz NOAJETMPTNPIFW-NRFANRHFSA-N -1 0 612.587 5.362 50 10 biogenic KKCARM COC(=O)C[C@H](c1ccccc1OCCc1ccc2c(c1)CCO2)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108449936 571424987 /nfs/dbraw/zinc/42/49/87/571424987.db2.gz OPLHFYPOJLOROJ-XMMPIXPASA-N -1 0 594.616 5.828 50 10 biogenic KKCARM COC(=O)C[C@@H](c1cc2cc3ccccc3cc2[nH]c1=O)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108451528 571425790 /nfs/dbraw/zinc/42/57/90/571425790.db2.gz HADQVKZVHDIADJ-FQEVSTJZSA-N -1 0 549.535 5.267 50 10 biogenic KKCARM CCn1c2ccccc2c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3cc(C(=O)[O-])ccc3OC)cc21 ZINC000113562133 571440411 /nfs/dbraw/zinc/44/04/11/571440411.db2.gz CWFYBJZVJJJOOO-ONUIUJJFSA-N -1 0 533.584 5.931 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000150385367 571468756 /nfs/dbraw/zinc/46/87/56/571468756.db2.gz JYYORZGKVXLWKK-TURZUDJPSA-N -1 0 649.526 7.313 50 10 KKCARM CCOC(=O)c1ccc(NC(=O)COc2c(Br)cc(/C=C3\C(=O)N(c4ccc(C(=O)[O-])cc4)N=C3C)cc2OC)cc1 ZINC000150401561 571478407 /nfs/dbraw/zinc/47/84/07/571478407.db2.gz IAVFJVGSVUSWKA-QRVIBDJDSA-N -1 0 636.455 5.156 50 10 KKCARM COC(=O)C[C@@H](c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150653025 571525785 /nfs/dbraw/zinc/52/57/85/571525785.db2.gz NTIFKBVHMXEHLY-QFIPXVFZSA-N -1 0 656.640 5.248 50 10 biogenic KKCARM COC(=O)C[C@H](c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150653023 571525793 /nfs/dbraw/zinc/52/57/93/571525793.db2.gz NTIFKBVHMXEHLY-JOCHJYFZSA-N -1 0 656.640 5.248 50 10 biogenic KKCARM CC(=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-] ZINC000162955860 571532614 /nfs/dbraw/zinc/53/26/14/571532614.db2.gz YZTBWQRVOVLKLW-UHFFFAOYSA-O -1 0 636.646 5.908 50 10 KKCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc(C)c(Br)c1 ZINC000252462831 572261311 /nfs/dbraw/zinc/26/13/11/572261311.db2.gz WQTVTHYAZFUPAF-SFHVURJKSA-N -1 0 533.249 6.519 50 10 KKCARM CC(=O)N(C)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Br)cc4)cs3)c2=O)cc1 ZINC000252462659 572261335 /nfs/dbraw/zinc/26/13/35/572261335.db2.gz VELCCURPEAHQQP-FQEVSTJZSA-N -1 0 511.405 5.430 50 10 KKCARM CCC(=C\c1sc2ccc(OC)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccccc2N1CCCS(=O)(=O)[O-] ZINC000100292078 1069731257 /nfs/dbraw/zinc/73/12/57/1069731257.db2.gz GHSAHMUBUSCXSC-UHFFFAOYSA-O -1 0 611.809 5.000 50 10 KKCARM O=S(=O)([O-])CCCN1c2c(ccc3ccccc23)S/C1=C\C=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-] ZINC000685944463 1070941813 /nfs/dbraw/zinc/94/18/13/1070941813.db2.gz ORUODZPGMIYQGK-UHFFFAOYSA-O -1 0 653.849 6.518 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000000640727 551506794 /nfs/dbraw/zinc/50/67/94/551506794.db2.gz AEOMEFJBBHIAAA-RQZCQDPDSA-N -1 0 503.769 5.696 50 10 KKCARM CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4ccc(CC)cc4)C3=O)c2C)cc1 ZINC000000858028 551550763 /nfs/dbraw/zinc/55/07/63/551550763.db2.gz LBCABXFCALEDNV-LFVJCYFKSA-N -1 0 501.608 5.505 50 10 KKCARM CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(Br)c(Sc3ccc(Cl)cc3)o2)C1=O ZINC000001010892 551596767 /nfs/dbraw/zinc/59/67/67/551596767.db2.gz HNBANFFCKHJOHK-GZTJUZNOSA-N -1 0 531.815 6.076 50 10 KKCARM Cc1cccc(C)c1OCCn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000001816802 551707860 /nfs/dbraw/zinc/70/78/60/551707860.db2.gz SCJZQJNFSYPJOH-JLPGSUDCSA-N -1 0 513.981 5.861 50 10 KKCARM CCCCCCC(=O)NCCc1c(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)[nH]c2ccccc21 ZINC000001858459 551716639 /nfs/dbraw/zinc/71/66/39/551716639.db2.gz BJCXWHDASZQLRI-JZJYNLBNSA-N -1 0 520.630 5.179 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3Cl)c2)SC1=S ZINC000001891479 551726670 /nfs/dbraw/zinc/72/66/70/551726670.db2.gz VXZLOIVFIRVJIB-OYKKKHCWSA-N -1 0 562.072 6.058 50 10 KKCARM Cc1c(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 ZINC000001896667 551728325 /nfs/dbraw/zinc/72/83/25/551728325.db2.gz USTDYSDWSOLKMH-ZMOGYAJESA-N -1 0 553.492 7.409 50 10 KKCARM CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Br)c2[O-])N3)C1 ZINC000002062244 551743386 /nfs/dbraw/zinc/74/33/86/551743386.db2.gz UPYGXEQPDWITFU-XYZCENFISA-N -1 0 514.283 5.984 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000002063302 551744351 /nfs/dbraw/zinc/74/43/51/551744351.db2.gz AZMFYYNXVOYKME-CIAFOILYSA-N -1 0 525.388 5.946 50 10 KKCARM Cc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)[N-]C(=S)N(c4ccc(C)c(C)c4)C3=O)c2-c2ccccc2)cc1 ZINC000002070799 551746955 /nfs/dbraw/zinc/74/69/55/551746955.db2.gz AFQORUCUEQIQPW-NJZRLIGZSA-N -1 0 567.714 8.408 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2Cl)C(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1 ZINC000002075727 551749924 /nfs/dbraw/zinc/74/99/24/551749924.db2.gz MYFFTNXOZSUTRK-NLRVBDNBSA-N -1 0 594.523 8.790 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4c(C)cccc4C)c4ccccc34)C2=O)cc1Cl ZINC000002210191 551794009 /nfs/dbraw/zinc/79/40/09/551794009.db2.gz GMAAARQWMWIMHU-IWIPYMOSSA-N -1 0 528.008 5.965 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4cc(C)cc(C)c4)c4ccccc34)C2=O)cc1 ZINC000002218154 551795418 /nfs/dbraw/zinc/79/54/18/551795418.db2.gz CKUDBJXHAFXBMG-TURZUDJPSA-N -1 0 521.617 6.160 50 10 KKCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1cn(CCCOc2ccc(Cl)cc2)c2ccccc12 ZINC000002221348 551796237 /nfs/dbraw/zinc/79/62/37/551796237.db2.gz LFQYBGGULOXBPN-HAHDFKILSA-N -1 0 503.942 5.019 50 10 KKCARM Cc1cc(OCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)ccc1Cl ZINC000002238277 551798572 /nfs/dbraw/zinc/79/85/72/551798572.db2.gz ATVBJDPBZCRZRA-HAHDFKILSA-N -1 0 517.944 5.488 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 ZINC000002240810 551799164 /nfs/dbraw/zinc/79/91/64/551799164.db2.gz QTQARUNMDXSEGZ-NDENLUEZSA-N -1 0 524.791 6.316 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccccc2[N+](=O)[O-])c2ccccc12 ZINC000002244407 551799376 /nfs/dbraw/zinc/79/93/76/551799376.db2.gz LMKFBTKGGPJHOS-FYJGNVAPSA-N -1 0 500.898 5.122 50 10 KKCARM Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c1 ZINC000002303575 551808454 /nfs/dbraw/zinc/80/84/54/551808454.db2.gz KWPAVHPMPKPZNY-KQWNVCNZSA-N -1 0 505.665 6.002 50 10 KKCARM CC[C@H](C)c1ccc(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000002224364 552081736 /nfs/dbraw/zinc/08/17/36/552081736.db2.gz FPUMANRDASMRCJ-CCPXZDFDSA-N -1 0 525.605 5.879 50 10 KKCARM CC[C@@H](C)c1ccc(OCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000002262760 552085018 /nfs/dbraw/zinc/08/50/18/552085018.db2.gz MODXMPNDBDOFTJ-TYRKEJLSSA-N -1 0 525.580 6.039 50 10 KKCARM O=C1[N-]C(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1ccc2c(c1)CCN2Cc1ccccc1Cl ZINC000002403904 552112014 /nfs/dbraw/zinc/11/20/14/552112014.db2.gz ROJMVYFBZVQNJI-FYJGNVAPSA-N -1 0 541.982 6.593 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3Cl)C2=O)cc1Cl ZINC000002447954 552122068 /nfs/dbraw/zinc/12/20/68/552122068.db2.gz DQPSTXVJBGAMRB-LDADJPATSA-N -1 0 518.784 5.707 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc(I)c1OCC ZINC000002918726 552218738 /nfs/dbraw/zinc/21/87/38/552218738.db2.gz HIMQXFGQEHYMSY-NTUHNPAUSA-N -1 0 591.254 5.227 50 10 KKCARM O=C(Cn1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000002942836 552227999 /nfs/dbraw/zinc/22/79/99/552227999.db2.gz ONRPSIUCTULHFB-HYARGMPZSA-N -1 0 514.994 5.605 50 10 KKCARM O=S(=O)([N-]c1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1cc(Br)ccc1Br ZINC000003290168 552340493 /nfs/dbraw/zinc/34/04/93/552340493.db2.gz MZHJUKUSQQAVRU-UHFFFAOYSA-N -1 0 550.297 6.803 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004047885 552431385 /nfs/dbraw/zinc/43/13/85/552431385.db2.gz YEYKHRZPUHLEJK-WPWMEQJKSA-N -1 0 552.612 6.128 50 10 KKCARM CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c2-c2ccccc2)cc1 ZINC000004047889 552431392 /nfs/dbraw/zinc/43/13/92/552431392.db2.gz XPIRYKWANOAKIB-OFWBYEQRSA-N -1 0 616.073 7.308 50 10 KKCARM CC(C)(C)c1ccc(OCCn2cc(/C=C3\C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)c3ccccc32)cc1 ZINC000004091075 552435153 /nfs/dbraw/zinc/43/51/53/552435153.db2.gz UZMJTJVYAXARLT-ZXVVBBHZSA-N -1 0 521.617 5.680 50 10 KKCARM CCC(=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccc3sccc3c2N1CCCS(=O)(=O)[O-] ZINC000004551966 552466164 /nfs/dbraw/zinc/46/61/64/552466164.db2.gz JCDSJRWGJPRQMJ-UHFFFAOYSA-O -1 0 723.987 7.430 50 10 KKCARM CC(C)(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc5ccccc5c4)c(Br)c3)C2=O)cc1 ZINC000006075446 552527412 /nfs/dbraw/zinc/52/74/12/552527412.db2.gz MVYCJESDMMREHZ-YZSQISJMSA-N -1 0 583.482 7.145 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)ccc1OCc1ccccc1F ZINC000006600656 552602704 /nfs/dbraw/zinc/60/27/04/552602704.db2.gz SQJVGOBEIZDQLU-XQNSMLJCSA-N -1 0 516.569 5.767 50 10 KKCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1Br ZINC000008396504 552995490 /nfs/dbraw/zinc/99/54/90/552995490.db2.gz IBXJLIDRKSXEOS-GSWFEHRJSA-N -1 0 564.219 6.118 50 10 KKCARM O=C([O-])c1cccc(N2C(=O)/C(=C/c3cccc(OCCOc4ccc([N+](=O)[O-])cc4)c3)SC2=S)c1 ZINC000008407814 553009066 /nfs/dbraw/zinc/00/90/66/553009066.db2.gz KZRYQCILNFUSGL-HMAPJEAMSA-N -1 0 522.560 5.157 50 10 KKCARM O=C([O-])c1cccc(N2C(=O)/C(=C/c3cc([N+](=O)[O-])ccc3OCCOc3ccccc3)SC2=S)c1 ZINC000008407826 553009130 /nfs/dbraw/zinc/00/91/30/553009130.db2.gz YWFKJZSPWHCNKZ-JCMHNJIXSA-N -1 0 522.560 5.157 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000008450471 553058317 /nfs/dbraw/zinc/05/83/17/553058317.db2.gz BWFPWCOLEBKVDW-KBVAKVRCSA-N -1 0 570.693 6.777 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCCOc1cccc(C)c1 ZINC000008453128 553065805 /nfs/dbraw/zinc/06/58/05/553065805.db2.gz HFNVIQBKFMYGFN-XQNSMLJCSA-N -1 0 551.437 5.466 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1cccc2ccccc21 ZINC000008454077 553067622 /nfs/dbraw/zinc/06/76/22/553067622.db2.gz IZAMBKTYHGCELT-YDZHTSKRSA-N -1 0 607.913 6.675 50 10 KKCARM Cc1cccc(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1C ZINC000008743670 553134005 /nfs/dbraw/zinc/13/40/05/553134005.db2.gz WGZNBXRXDMRWKX-KOEQRZSOSA-N -1 0 511.553 6.373 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Cl)c1OCCOc1cccc(C)c1 ZINC000008916039 553186572 /nfs/dbraw/zinc/18/65/72/553186572.db2.gz USYSBRJRJUGORK-HMAPJEAMSA-N -1 0 520.969 5.090 50 10 KKCARM C[C@H](COc1ccccc1)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000008984804 553196411 /nfs/dbraw/zinc/19/64/11/553196411.db2.gz YKWOBAAPHJCCEQ-QVWJKXSPSA-N -1 0 513.981 5.881 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCCOc1ccccc1 ZINC000008984936 553196434 /nfs/dbraw/zinc/19/64/34/553196434.db2.gz WZAGMFKEOPUIJT-QJOMJCCJSA-N -1 0 520.969 5.253 50 10 KKCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cn(CCCOc2ccccc2Cl)c2ccccc12 ZINC000009012588 553199846 /nfs/dbraw/zinc/19/98/46/553199846.db2.gz NBXLUQPKCHRPFC-RCCKNPSSSA-N -1 0 503.942 5.223 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCCOc4ccc(C)cc4C)c4ccccc34)C2=O)cc1 ZINC000009313282 553241141 /nfs/dbraw/zinc/24/11/41/553241141.db2.gz SITNHSJFYMFBDS-DIBXZPPDSA-N -1 0 521.617 6.796 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4cc(C)ccc4C)c4ccccc34)C2=O)cc1 ZINC000009425284 553259313 /nfs/dbraw/zinc/25/93/13/553259313.db2.gz JUELUIAGLJOJFX-ITYLOYPMSA-N -1 0 507.590 5.566 50 10 KKCARM CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccc(C)cc4)c4ccccc34)C2=O)cc1 ZINC000009427619 553259973 /nfs/dbraw/zinc/25/99/73/553259973.db2.gz SKDVKKJURSALRA-ATGXDJACSA-N -1 0 521.617 6.209 50 10 KKCARM CCCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000009461998 553267909 /nfs/dbraw/zinc/26/79/09/553267909.db2.gz PQJSYPRTZWHSKJ-STZFKDTASA-N -1 0 509.678 5.717 50 10 KKCARM CCOC(=O)[C@H]1CCCN(c2cc(Nc3cccc(C(=O)[O-])c3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009780554 553307602 /nfs/dbraw/zinc/30/76/02/553307602.db2.gz YZPQUKFFHIRGJF-KRWDZBQOSA-N -1 0 511.534 5.261 50 10 KKCARM CCOc1cc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)ccc1OCc1ccccc1F ZINC000009957302 553320318 /nfs/dbraw/zinc/32/03/18/553320318.db2.gz ZICMOKRBZHCPDH-QRVIBDJDSA-N -1 0 509.580 5.907 50 10 KKCARM O=C1[N-]C(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)C1=CNc1ccc(Oc2ccccc2)cc1 ZINC000012960331 553430570 /nfs/dbraw/zinc/43/05/70/553430570.db2.gz KAVJIKBQMRDCNJ-XMHGGMMESA-N -1 0 545.905 5.032 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000013786252 553490675 /nfs/dbraw/zinc/49/06/75/553490675.db2.gz HHJQIUKHHNKRSR-BOPFTXTBSA-N -1 0 505.246 5.394 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000013800011 553491271 /nfs/dbraw/zinc/49/12/71/553491271.db2.gz YPPGLNQDNHNYTJ-YBEGLDIGSA-N -1 0 506.139 6.523 50 10 KKCARM O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3[O-])[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000013804329 553491517 /nfs/dbraw/zinc/49/15/17/553491517.db2.gz HLDCJIGZVGRJGB-GIFXNVAJSA-N -1 0 505.357 5.903 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000013801949 553491571 /nfs/dbraw/zinc/49/15/71/553491571.db2.gz ZJQVCYODMVMGSP-GDNBJRDFSA-N -1 0 506.139 5.682 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccc(Cl)c(C)c1 ZINC000013899493 553495169 /nfs/dbraw/zinc/49/51/69/553495169.db2.gz XOWUEBSVXRGUSF-MOSHPQCFSA-N -1 0 513.377 5.230 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccccc1Cl ZINC000013899165 553495176 /nfs/dbraw/zinc/49/51/76/553495176.db2.gz SYWBBXHMHSILFD-RGEXLXHISA-N -1 0 513.377 5.311 50 10 KKCARM CC[C@@H](C)c1ccc(OCCn2cccc2C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000017196490 553590242 /nfs/dbraw/zinc/59/02/42/553590242.db2.gz PONOWPFTXVZZAE-WCIBBKAISA-N -1 0 506.002 5.913 50 10 KKCARM Cc1cc(Br)ccc1N1C(=O)/C(=C/c2cccn2-c2ccc(Cl)cc2)C(=O)[N-]C1=S ZINC000018058681 553602526 /nfs/dbraw/zinc/60/25/26/553602526.db2.gz GLZRIXKKASLYMI-LDADJPATSA-N -1 0 500.805 5.033 50 10 KKCARM CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4ccc(CC)cc4)C3=O)c2C)cc1 ZINC000020192374 553606201 /nfs/dbraw/zinc/60/62/01/553606201.db2.gz LBCABXFCALEDNV-JLPGSUDCSA-N -1 0 501.608 5.505 50 10 KKCARM O=C([O-])CN1C(=O)/C(=C/c2ccc3c(c2)[C@H]2CCC[C@H]2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)SC1=S ZINC000072131085 553642243 /nfs/dbraw/zinc/64/22/43/553642243.db2.gz XGMCROHUTRXETK-LVWOWEKRSA-N -1 0 614.792 8.349 50 10 in-vitro KKCARM Cc1[n-]n(-c2ccccc2C)c(=O)c1C=Nc1cc(NC=C2C(=O)N(c3ccccc3C)N=C2C)ccc1O ZINC000095470884 553701349 /nfs/dbraw/zinc/70/13/49/553701349.db2.gz XKZOFPHXEWXVTQ-WPHIWBHXSA-N -1 0 520.593 5.446 50 10 KKCARM COc1cc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000095749644 553712825 /nfs/dbraw/zinc/71/28/25/553712825.db2.gz RBMPPFWVVCMIOZ-YVLHZVERSA-N -1 0 542.860 5.366 50 10 KKCARM Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(CN4CCN(Cc5ccccc5)CC4)c3oc2C(F)(F)F)c1 ZINC000022043208 553723217 /nfs/dbraw/zinc/72/32/17/553723217.db2.gz MLCAYJXERRBVIA-UHFFFAOYSA-N -1 0 538.566 6.244 50 10 KKCARM COC(=O)C[C@H](c1cccc(OC)c1OC(C)C)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222062 553730987 /nfs/dbraw/zinc/73/09/87/553730987.db2.gz APKTVAXJXJTEFF-GOSISDBHSA-N -1 0 520.534 5.068 50 10 biogenic KKCARM COc1cc(/C=C\c2nc3c(c(-c4ccc(F)cc4)c2C(=O)[O-])C(=O)c2ccccc2-3)cc(OC)c1OC ZINC000097406791 553758693 /nfs/dbraw/zinc/75/86/93/553758693.db2.gz ZYFYRMVSWVWRFX-JYRVWZFOSA-N -1 0 511.505 5.994 50 10 KKCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)cc1C ZINC000097947109 553783660 /nfs/dbraw/zinc/78/36/60/553783660.db2.gz IAPRAERJQIARNB-IADYIPOJSA-N -1 0 605.826 8.043 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1C ZINC000097947136 553783854 /nfs/dbraw/zinc/78/38/54/553783854.db2.gz LBGPCFLYQIIIHX-BWAHOGKJSA-N -1 0 549.718 6.483 50 10 KKCARM O=C([O-])CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccc(F)cc3)c2)SC1=S ZINC000097947242 553784706 /nfs/dbraw/zinc/78/47/06/553784706.db2.gz DUDNPRSKLCASPL-XYGWBWBKSA-N -1 0 559.644 5.933 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2NC[C@@H](O)c2ccccc2)SC1=S ZINC000097947749 553788664 /nfs/dbraw/zinc/78/86/64/553788664.db2.gz DVTJQSGTHGAZEB-OVCMAUDMSA-N -1 0 608.786 5.637 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000027522848 553829322 /nfs/dbraw/zinc/82/93/22/553829322.db2.gz UCKCMHJYPYDLCV-UQQQWYQISA-N -1 0 514.578 5.975 50 10 KKCARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(C(=O)[O-])cc4)c3C)c(=O)n2[C@H]1c1c(OC)ccc2ccc(OC)cc21 ZINC000097956074 553836119 /nfs/dbraw/zinc/83/61/19/553836119.db2.gz LFWYATFUIDFYCM-VKSQQWFDSA-N -1 0 651.741 5.074 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000097958464 553854765 /nfs/dbraw/zinc/85/47/65/553854765.db2.gz RNYNSEBYMLCAAR-UCQKPKSFSA-N -1 0 613.892 7.083 50 10 KKCARM COc1cccc(OCCOc2c(Cl)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2OC)c1 ZINC000097958496 553855254 /nfs/dbraw/zinc/85/52/54/553855254.db2.gz SQJFWWPHIBWTRX-MTJSOVHGSA-N -1 0 601.837 6.084 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCCOc1ccc(Cl)cc1 ZINC000097958668 553856854 /nfs/dbraw/zinc/85/68/54/553856854.db2.gz CKSJWSYJQUVSST-JCMHNJIXSA-N -1 0 541.387 6.357 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCc1ccccc1C ZINC000097958732 553857411 /nfs/dbraw/zinc/85/74/11/553857411.db2.gz KMBYQLJJJQSVJJ-MTJSOVHGSA-N -1 0 614.290 7.004 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1c(C)cccc1C ZINC000097959161 553861331 /nfs/dbraw/zinc/86/13/31/553861331.db2.gz OWTAUHKGMHXWIP-PXLXIMEGSA-N -1 0 565.420 6.039 50 10 KKCARM Cc1cc(C)cc(OCCOc2cccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)c2)c1 ZINC000097959184 553861423 /nfs/dbraw/zinc/86/14/23/553861423.db2.gz OGFZTFRNWAQZFZ-JLPGSUDCSA-N -1 0 535.394 6.030 50 10 KKCARM Cc1c(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c2ccccc2n1Cc1ccc(Br)cc1 ZINC000097960541 553872242 /nfs/dbraw/zinc/87/22/42/553872242.db2.gz ANCHMGAZXMYVCN-MYYYXRDXSA-N -1 0 542.433 6.884 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000097960571 553872696 /nfs/dbraw/zinc/87/26/96/553872696.db2.gz QVEWNCAWOSFMGE-OCKHKDLRSA-N -1 0 669.153 8.003 50 10 KKCARM O=C([O-])CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3F)c2)SC1=S ZINC000097961036 553874758 /nfs/dbraw/zinc/87/47/58/553874758.db2.gz LMKJBHKHQWXOLK-XYGWBWBKSA-N -1 0 559.644 5.933 50 10 KKCARM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(Cl)cc4)C3=O)o2)c1 ZINC000097961096 553875160 /nfs/dbraw/zinc/87/51/60/553875160.db2.gz FIIVFTPSPJBJEG-GRSHGNNSSA-N -1 0 517.346 5.627 50 10 KKCARM Cc1ccc(Sc2oc(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)cc2Br)cc1 ZINC000097962807 553885706 /nfs/dbraw/zinc/88/57/06/553885706.db2.gz XCQKCWXOLMOUSG-LICLKQGHSA-N -1 0 517.788 6.662 50 10 KKCARM COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000097966829 553910740 /nfs/dbraw/zinc/91/07/40/553910740.db2.gz PVDPAYYGPONEGD-UCQKPKSFSA-N -1 0 536.009 5.558 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)C2=O)cc1Cl ZINC000097966860 553911264 /nfs/dbraw/zinc/91/12/64/553911264.db2.gz QQQFGMTVXGXESP-JAIQZWGSSA-N -1 0 538.818 6.829 50 10 KKCARM CCc1ccccc1N1C(=O)C(=Cc2cc(C)n(-c3ccc(C(=O)OC)cc3C)c2C)C(=O)[N-]C1=S ZINC000033333117 553921249 /nfs/dbraw/zinc/92/12/49/553921249.db2.gz MLRFEALJKFLAGV-JCMHNJIXSA-N -1 0 501.608 5.423 50 10 KKCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1C ZINC000033352691 553922564 /nfs/dbraw/zinc/92/25/64/553922564.db2.gz CEIFHCBXNOLUCS-PXLXIMEGSA-N -1 0 507.637 5.312 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000097968445 553932484 /nfs/dbraw/zinc/93/24/84/553932484.db2.gz LNUPYTDQFHEKQP-LZYBPNLTSA-N -1 0 539.271 7.379 50 10 KKCARM Cc1ccccc1OCCn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000097969484 553941512 /nfs/dbraw/zinc/94/15/12/553941512.db2.gz DZIGOKLVJNYMPM-KQWNVCNZSA-N -1 0 544.405 5.662 50 10 KKCARM CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)[N-]C(=S)N(c4cccc(OCC)c4)C3=O)c2-c2ccccc2)cc1 ZINC000033358403 553955444 /nfs/dbraw/zinc/95/54/44/553955444.db2.gz QQOLCOFIXZEJFE-JDCMOKTRSA-N -1 0 641.749 8.058 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000097970969 553959807 /nfs/dbraw/zinc/95/98/07/553959807.db2.gz MTMOGBWGXOUCKA-NDENLUEZSA-N -1 0 543.215 6.126 50 10 KKCARM Cc1cc(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)ccc1Cl ZINC000097970968 553959835 /nfs/dbraw/zinc/95/98/35/553959835.db2.gz KFLNEIWGUCQHPO-JLPGSUDCSA-N -1 0 531.971 6.082 50 10 KKCARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1OCCc1ccc2c(c1)CCO2 ZINC000097971945 553964217 /nfs/dbraw/zinc/96/42/17/553964217.db2.gz ABESYBAHLMTJFN-QFIPXVFZSA-N -1 0 608.599 5.583 50 10 biogenic KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000100115318 554223195 /nfs/dbraw/zinc/22/31/95/554223195.db2.gz HOEBZSQYBQWWBW-ITYLOYPMSA-N -1 0 594.762 6.426 50 10 KKCARM COc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000037345779 554234710 /nfs/dbraw/zinc/23/47/10/554234710.db2.gz OJPXQFHTCRVLBU-MKMNVTDBSA-N -1 0 501.767 5.131 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000100192506 554245055 /nfs/dbraw/zinc/24/50/55/554245055.db2.gz LGBRXZLUZRYNOL-LPYMAVHISA-N -1 0 549.421 5.710 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C2=O)cc1 ZINC000100193058 554245512 /nfs/dbraw/zinc/24/55/12/554245512.db2.gz WRJFTRYSAQIQTG-BRPDVVIDSA-N -1 0 558.037 7.440 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(Br)cc1 ZINC000100192833 554245522 /nfs/dbraw/zinc/24/55/22/554245522.db2.gz HDIUFSCORYGLNS-UDWIEESQSA-N -1 0 541.785 5.357 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Br)cc4)c3-c3ccccc3)C2=O)cc1 ZINC000100194004 554245814 /nfs/dbraw/zinc/24/58/14/554245814.db2.gz MYTOEMPXMSCHFM-BRPDVVIDSA-N -1 0 618.487 7.249 50 10 KKCARM CCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(Br)cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000100204413 554247789 /nfs/dbraw/zinc/24/77/89/554247789.db2.gz PQALYMWHQMCGPR-HMAPJEAMSA-N -1 0 524.440 5.087 50 10 KKCARM O=C(Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C4C5CC6CC(C5)CC4C6)cc3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000100218428 554251512 /nfs/dbraw/zinc/25/15/12/554251512.db2.gz DVRMHQPRFDVCEJ-DXJNIWACSA-N -1 0 598.703 6.486 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)ccc1OCc1ccccc1F ZINC000100222398 554252043 /nfs/dbraw/zinc/25/20/43/554252043.db2.gz OXMZLQNNETUZTR-RWPZCVJISA-N -1 0 580.656 6.548 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000100225023 554252728 /nfs/dbraw/zinc/25/27/28/554252728.db2.gz WAZFSUPKTFPWPX-YSMPRRRNSA-N -1 0 551.559 5.473 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000100229202 554254598 /nfs/dbraw/zinc/25/45/98/554254598.db2.gz YBLBTYUVTIAXBY-GGMSWHNTSA-N -1 0 558.631 5.732 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccc([C@H](C)CC)cc1 ZINC000100229183 554254645 /nfs/dbraw/zinc/25/46/45/554254645.db2.gz OOBKTBOKGROLLO-HOSHDJOUSA-N -1 0 542.632 6.031 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCCOc1ccc([C@H](C)CC)cc1 ZINC000100230245 554256189 /nfs/dbraw/zinc/25/61/89/554256189.db2.gz XYVRAQDUTMZTAW-XOASYVKCSA-N -1 0 577.077 6.685 50 10 KKCARM CCOc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)c(Br)c(Br)c1OCc1ccccc1 ZINC000100230568 554256451 /nfs/dbraw/zinc/25/64/51/554256451.db2.gz DEGQAYINPGNXLU-FYJGNVAPSA-N -1 0 614.290 6.694 50 10 KKCARM COc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000100269223 554268497 /nfs/dbraw/zinc/26/84/97/554268497.db2.gz NVWFSQKZYVSDLH-HAHDFKILSA-N -1 0 552.586 5.165 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCCOc4ccc(C)c(C)c4)c(OC)c3)C2=O)cc1 ZINC000100270753 554269342 /nfs/dbraw/zinc/26/93/42/554269342.db2.gz FTOSTQYKAICJJS-UCQKPKSFSA-N -1 0 550.995 5.098 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000100320257 554304768 /nfs/dbraw/zinc/30/47/68/554304768.db2.gz RPUXGQNXOFVGSX-CIAFOILYSA-N -1 0 535.394 5.320 50 10 KKCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000100320490 554304906 /nfs/dbraw/zinc/30/49/06/554304906.db2.gz FHQWBPXESLTYCY-ODLFYWEKSA-N -1 0 555.812 5.665 50 10 KKCARM COC(=O)c1ccc([C@H]2N=C(c3ccc(OC)cc3)C[C@H](c3cc(Br)cc(Br)c3[O-])N2)cc1 ZINC000053364127 554346655 /nfs/dbraw/zinc/34/66/55/554346655.db2.gz IDMLNEFDSBHAFS-VWNXMTODSA-N -1 0 574.269 5.935 50 10 KKCARM O=C([N-]N1C(=O)/C(=C\c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)SC1=S)c1cccs1 ZINC000100421915 554385759 /nfs/dbraw/zinc/38/57/59/554385759.db2.gz IUQPRVIQRCGMNZ-VCHYOVAHSA-N -1 0 551.549 6.014 50 10 KKCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccccc2c1O ZINC000100739182 554462142 /nfs/dbraw/zinc/46/21/42/554462142.db2.gz QISAGQRSEGILEA-QFIPXVFZSA-N -1 0 537.556 5.636 50 10 KKCARM CCc1cc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c([C@H](c2ccccc2)N2CCN(C)CC2)c1[O-] ZINC000100739615 554462530 /nfs/dbraw/zinc/46/25/30/554462530.db2.gz KFNLGKMSQIAJTK-MHZLTWQESA-N -1 0 604.629 6.395 50 10 KKCARM O=C([O-])CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S ZINC000100839866 554487960 /nfs/dbraw/zinc/48/79/60/554487960.db2.gz VBAOZCJUUPCODY-ONUIUJJFSA-N -1 0 590.126 6.838 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)c(C)c1 ZINC000100840293 554488477 /nfs/dbraw/zinc/48/84/77/554488477.db2.gz RSIHQSWORLXOMS-WMMMYUQOSA-N -1 0 619.853 8.433 50 10 KKCARM O=C([O-])CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC1=S ZINC000100840506 554489228 /nfs/dbraw/zinc/48/92/28/554489228.db2.gz LAVAZLJZWCTFBF-USHMODERSA-N -1 0 601.725 7.104 50 10 KKCARM COc1cc(/C=C2\SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)ccc1OCc1ccccc1Cl ZINC000100856613 554493500 /nfs/dbraw/zinc/49/35/00/554493500.db2.gz WCLCWCLQICBMHH-SINAZASISA-N -1 0 526.035 5.955 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S ZINC000100871525 554499618 /nfs/dbraw/zinc/49/96/18/554499618.db2.gz QKUVUDFQMAHUES-QOMWVZHYSA-N -1 0 565.736 7.475 50 10 KKCARM CCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)c2cc(Br)ccc21 ZINC000100872617 554501281 /nfs/dbraw/zinc/50/12/81/554501281.db2.gz HMYBCDNBBPPJFL-FCQUAONHSA-N -1 0 581.598 6.763 50 10 KKCARM O=S(=O)(c1cc(Cl)cc(Cl)c1[O-])N1CCN(CCO[C@@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000100901006 554514676 /nfs/dbraw/zinc/51/46/76/554514676.db2.gz HXSFCCFOLOLGRI-VWLOTQADSA-N -1 0 557.446 5.090 50 10 KKCARM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1 ZINC000100931052 554527081 /nfs/dbraw/zinc/52/70/81/554527081.db2.gz GFTKQGOJYBKPHK-XSFVSMFZSA-N -1 0 545.846 5.622 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccc(C)cc4)c4ccccc34)C2=O)cc1Cl ZINC000100963305 554542929 /nfs/dbraw/zinc/54/29/29/554542929.db2.gz PMMODFVLRCUWER-HAHDFKILSA-N -1 0 529.980 5.357 50 10 KKCARM CCCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1 ZINC000101007070 554554781 /nfs/dbraw/zinc/55/47/81/554554781.db2.gz CNPTYWUHUARAEY-QJOMJCCJSA-N -1 0 537.732 6.498 50 10 KKCARM CC(=O)N1N=C(c2ccc(NC(=O)c3ccccc3Cl)cc2)O[C@H]1c1cc(Br)cc([N+](=O)[O-])c1[O-] ZINC000101056084 554569523 /nfs/dbraw/zinc/56/95/23/554569523.db2.gz BNIFUUMRRKRDGW-QHCPKHFHSA-N -1 0 559.760 5.208 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1C ZINC000101129999 554649192 /nfs/dbraw/zinc/64/91/92/554649192.db2.gz LBGPCFLYQIIIHX-XIEYBQDHSA-N -1 0 549.718 6.483 50 10 KKCARM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1 ZINC000101148371 554656542 /nfs/dbraw/zinc/65/65/42/554656542.db2.gz YKQMYJKLWNDTRI-XSFVSMFZSA-N -1 0 545.846 5.622 50 10 KKCARM CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Br)c2[O-])N3)C1 ZINC000102087561 554876774 /nfs/dbraw/zinc/87/67/74/554876774.db2.gz UHDKTRRTXGCXTQ-MLCYQJTMSA-N -1 0 528.310 6.949 50 10 KKCARM Cc1cccc(OCCCn2cc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)c1 ZINC000102463838 554935481 /nfs/dbraw/zinc/93/54/81/554935481.db2.gz KCJBTPGKXUHCKW-PCLIKHOPSA-N -1 0 528.008 6.047 50 10 KKCARM Cc1nn(-c2ccc(C)c(C)c2)c(C)c1N=Cc1c(C)[n-]n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1=O ZINC000102572376 554971003 /nfs/dbraw/zinc/97/10/03/554971003.db2.gz BKCQARYXSLYCIR-DXJNIWACSA-N -1 0 533.720 7.292 50 10 KKCARM COc1ccc(C(=O)[C@H]2[C@H](c3cc(Br)ccc3O)C3(C(=O)c4ccccc4C3=O)[C@@H]3c4ccccc4C=NN23)cc1 ZINC000102630452 554989371 /nfs/dbraw/zinc/98/93/71/554989371.db2.gz MNIUKVOKVGMRGA-LXQNXJGFSA-N -1 0 607.460 5.968 50 10 KKCARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000102974973 555184659 /nfs/dbraw/zinc/18/46/59/555184659.db2.gz NDTWMWUGHOPBCB-LGBDKOASSA-N -1 0 514.010 6.878 50 10 KKCARM C[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)s1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000102975433 555185705 /nfs/dbraw/zinc/18/57/05/555185705.db2.gz RQCLSTYQLGVMIE-OAHLLOKOSA-N -1 0 595.054 5.162 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000103592898 555452697 /nfs/dbraw/zinc/45/26/97/555452697.db2.gz DCTXMHJXMOYLQV-XYGWBWBKSA-N -1 0 598.725 6.257 50 10 KKCARM CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)c1 ZINC000103875765 571368428 /nfs/dbraw/zinc/36/84/28/571368428.db2.gz SUZGQIGRMLCEKK-LPYMAVHISA-N -1 0 505.361 5.508 50 10 KKCARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1c(Br)cc(Br)cc1Br ZINC000103877858 571368529 /nfs/dbraw/zinc/36/85/29/571368529.db2.gz TUDPIVGPTMRYTC-UKTHLTGXSA-N -1 0 514.015 5.693 50 10 KKCARM Cc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1 ZINC000108085492 571422216 /nfs/dbraw/zinc/42/22/16/571422216.db2.gz FDYJQUYBICWGGY-XSFVSMFZSA-N -1 0 549.867 5.844 50 10 KKCARM COC(=O)C[C@@H](c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108447834 571423873 /nfs/dbraw/zinc/42/38/73/571423873.db2.gz QJMYSYARRDTJSK-DEOSSOPVSA-N -1 0 624.642 5.837 50 10 biogenic KKCARM COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1 ZINC000108448393 571424294 /nfs/dbraw/zinc/42/42/94/571424294.db2.gz UEKYBLGEGGFLEF-QHCPKHFHSA-N -1 0 550.563 5.942 50 10 biogenic KKCARM COc1ccc(CCOc2ccc([C@H]3CC(=O)Oc4cc([O-])c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)cc2OC)cc1 ZINC000108449174 571424740 /nfs/dbraw/zinc/42/47/40/571424740.db2.gz NOAJETMPTNPIFW-OAQYLSRUSA-N -1 0 612.587 5.362 50 10 biogenic KKCARM COc1ccc(CCOc2c(OC)cccc2[C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000108451534 571425806 /nfs/dbraw/zinc/42/58/06/571425806.db2.gz IBIZKNUAUUSVCQ-NRFANRHFSA-N -1 0 612.587 5.362 50 10 biogenic KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S ZINC000150399600 571477696 /nfs/dbraw/zinc/47/76/96/571477696.db2.gz SHCONSWWUIRGKJ-GIBOGKFOSA-N -1 0 671.860 9.054 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000150604056 571522671 /nfs/dbraw/zinc/52/26/71/571522671.db2.gz SJYCHCMJSNBDIF-OJYCWLPVSA-N -1 0 712.916 8.729 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Br)ccc1OCc1ccc(I)cc1 ZINC000150639549 571524659 /nfs/dbraw/zinc/52/46/59/571524659.db2.gz LGQKZHNVIXBZQD-UDWIEESQSA-N -1 0 637.268 5.603 50 10 KKCARM COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150652972 571525791 /nfs/dbraw/zinc/52/57/91/571525791.db2.gz JFIHYHJHQKUDKD-QFIPXVFZSA-N -1 0 656.640 5.248 50 10 biogenic KKCARM COC(=O)C[C@@H](c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150653691 571526182 /nfs/dbraw/zinc/52/61/82/571526182.db2.gz HSDUGYIJMAUSEC-QHCPKHFHSA-N -1 0 657.628 5.229 50 10 biogenic KKCARM Cc1c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000220961655 571604197 /nfs/dbraw/zinc/60/41/97/571604197.db2.gz DPPKHQGGRCARAU-LPYMAVHISA-N -1 0 538.818 6.625 50 10 KKCARM COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cc(Cl)cc(Cl)c2[O-])cc1OC ZINC000248147244 572255517 /nfs/dbraw/zinc/25/55/17/572255517.db2.gz XXBJCPKIUIVABD-CYFREDJKSA-N -1 0 550.236 6.721 50 10 KKCARM COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000248244038 572257007 /nfs/dbraw/zinc/25/70/07/572257007.db2.gz KQZBLPIXJVSYRH-REWPJTCUSA-N -1 0 510.204 7.257 50 10 KKCARM CCC(=C\c1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2ccc(C)cc2N1CCCS(=O)(=O)[O-] ZINC000060238919 1069680742 /nfs/dbraw/zinc/68/07/42/1069680742.db2.gz OCKFAYCPGGIZTF-UHFFFAOYSA-O -1 0 609.837 5.609 50 10 KKCARM CN(C)c1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2ccccc2C(=O)[O-])[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000026681028 1071167559 /nfs/dbraw/zinc/16/75/59/1071167559.db2.gz DMCYFBIKHAAKSS-SWWZNTHFSA-N -1 0 522.649 5.954 50 10 KKCARM O=C1C[C@@H](c2cccc(OCCc3ccc4c(c3)CCO4)c2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000217677059 1071292220 /nfs/dbraw/zinc/29/22/20/1071292220.db2.gz ILOOSMBALVTUAC-QFIPXVFZSA-N -1 0 594.572 5.280 50 10 biogenic KKCARM CCOc1ccc(N2C(=O)/C(=C\c3ccc(C(=O)[O-])cc3)N=C2c2sc3ccccc3c2Cl)cc1 ZINC000002089175 551758333 /nfs/dbraw/zinc/75/83/33/551758333.db2.gz NCJRDEIGMHENFS-RCCKNPSSSA-N -1 0 502.979 6.486 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000002222009 551796280 /nfs/dbraw/zinc/79/62/80/551796280.db2.gz CFXAZDCUXVWRFY-SRZZPIQSSA-N -1 0 508.336 6.642 50 10 KKCARM CC(C)(C)c1ccc(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000002224558 551796677 /nfs/dbraw/zinc/79/66/77/551796677.db2.gz RCXNLKCNVZCBHP-ITYLOYPMSA-N -1 0 525.605 5.663 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2cccc3ccccc32)c2ccccc12 ZINC000002252203 551801726 /nfs/dbraw/zinc/80/17/26/551801726.db2.gz GLNSSUNKLZPCLB-QQXSKIMKSA-N -1 0 505.961 7.003 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000002308375 552090657 /nfs/dbraw/zinc/09/06/57/552090657.db2.gz PVENTLGKGMUWOD-XKZIYDEJSA-N -1 0 500.898 5.758 50 10 KKCARM O=C([O-])c1cccc(N2C(=O)/C(=C/c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)SC2=S)c1 ZINC000002312347 552091209 /nfs/dbraw/zinc/09/12/09/552091209.db2.gz VQYRAMIQSNBYKC-KSEXSDGBSA-N -1 0 539.465 7.100 50 10 KKCARM Cc1ccc(Cn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)c3ccccc32)cc1 ZINC000002365056 552103702 /nfs/dbraw/zinc/10/37/02/552103702.db2.gz XCTBTPXRNMSJHZ-UCQKPKSFSA-N -1 0 514.379 5.427 50 10 KKCARM COc1ccc(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000002594461 552134049 /nfs/dbraw/zinc/13/40/49/552134049.db2.gz QMHWARINLGKDLV-UQQQWYQISA-N -1 0 513.525 5.765 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1 ZINC000002914924 552216126 /nfs/dbraw/zinc/21/61/26/552216126.db2.gz IQFUTXKTBXGIKX-WGOQTCKBSA-N -1 0 512.034 6.246 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OC ZINC000002915987 552217024 /nfs/dbraw/zinc/21/70/24/552217024.db2.gz PIICNXWVPADLNM-RIYZIHGNSA-N -1 0 542.782 5.024 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000002969992 552243267 /nfs/dbraw/zinc/24/32/67/552243267.db2.gz UQWTWWCBSGVMLM-GIJQJNRQSA-N -1 0 561.805 5.997 50 10 KKCARM CCOC(=O)c1c(C)nc2c(Br)cc(Nc3ccc(N)c(S(=O)(=O)[O-])c3)c3c2c1-c1ccccc1C3=O ZINC000003144458 552296984 /nfs/dbraw/zinc/29/69/84/552296984.db2.gz DSSBSLBOVDEXNN-UHFFFAOYSA-N -1 0 582.432 5.266 50 10 KKCARM Nc1ccc(Oc2ccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000003187909 552301571 /nfs/dbraw/zinc/30/15/71/552301571.db2.gz NSGOWEJBESJWAK-UHFFFAOYSA-N -1 0 517.998 6.202 50 10 KKCARM Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cc([N-]S(=O)(=O)c5cccs5)ccc4O)cc3)sc2c1 ZINC000003227937 552313866 /nfs/dbraw/zinc/31/38/66/552313866.db2.gz IFXVDDAYHAAVFV-UHFFFAOYSA-N -1 0 579.681 5.635 50 10 KKCARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)c2cc(C)n(-c3ccccc3)c2C)c1 ZINC000003390294 552379169 /nfs/dbraw/zinc/37/91/69/552379169.db2.gz ZOUCXHAWVJREMO-HXUWFJFHSA-N -1 0 567.063 5.985 50 10 KKCARM O=C([O-])c1ccc(Nc2cc(N3CCN(c4ccccn4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003742013 552413509 /nfs/dbraw/zinc/41/35/09/552413509.db2.gz QVQXEHAFKVTPCL-UHFFFAOYSA-N -1 0 517.545 5.203 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCc4cccc5ccccc54)c(OC)c3)C2=O)cc1 ZINC000004456494 552461321 /nfs/dbraw/zinc/46/13/21/552461321.db2.gz VSCJWOBYGFMCFA-OYKKKHCWSA-N -1 0 542.975 6.596 50 10 KKCARM CCC(=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)[O-] ZINC000004551958 552465918 /nfs/dbraw/zinc/46/59/18/552465918.db2.gz FEZFSARWBQMHIT-UHFFFAOYSA-O -1 0 697.924 6.224 50 10 KKCARM CCC(=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1\Sc2c(ccc3ccccc23)N1CCCS(=O)(=O)[O-] ZINC000004551964 552466147 /nfs/dbraw/zinc/46/61/47/552466147.db2.gz PFYIWSQBNYZTQU-UHFFFAOYSA-O -1 0 717.958 7.368 50 10 KKCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)C2=O)c1 ZINC000006442283 552584847 /nfs/dbraw/zinc/58/48/47/552584847.db2.gz PALXTBPUHAENLR-ZTKZIYFRSA-N -1 0 568.589 6.694 50 10 KKCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000006474185 552592190 /nfs/dbraw/zinc/59/21/90/552592190.db2.gz YKWSHLPFCPRKHO-MTDXEUNCSA-N -1 0 594.523 7.949 50 10 KKCARM CCOC(=O)c1ccc(-c2ccc(/C=C3\C=C(c4ccccc4)N(c4cc([N+](=O)[O-])ccc4[O-])C3=O)o2)cc1 ZINC000006599949 552601893 /nfs/dbraw/zinc/60/18/93/552601893.db2.gz HRWZXIZEWLGFOO-CJLVFECKSA-N -1 0 522.513 6.208 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000008397879 552997818 /nfs/dbraw/zinc/99/78/18/552997818.db2.gz GJZXNAROXHYYGE-XKZIYDEJSA-N -1 0 508.441 5.305 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1cccc2ccccc21 ZINC000008407238 553007900 /nfs/dbraw/zinc/00/79/00/553007900.db2.gz YNEOAPBDKOFDGR-XHPQRKPJSA-N -1 0 536.584 5.671 50 10 KKCARM CC(C)(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(I)cc4)c(Br)c3)C2=O)cc1 ZINC000008417797 553013057 /nfs/dbraw/zinc/01/30/57/553013057.db2.gz WSWGUKIWUWKEJN-HYARGMPZSA-N -1 0 659.318 6.597 50 10 KKCARM CN(C)c1ccc([C@@H]2CC(c3c(=O)[nH]c4ccc(Cl)cc4c3-c3ccccc3)=NN2C(=O)CCC(=O)[O-])cc1 ZINC000008432379 553026089 /nfs/dbraw/zinc/02/60/89/553026089.db2.gz OLORPKYJFYZVRR-VWLOTQADSA-N -1 0 543.023 5.457 50 10 KKCARM CCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)c(Br)cc1OCc1ccccc1 ZINC000008443626 553047224 /nfs/dbraw/zinc/04/72/24/553047224.db2.gz CAHNNXGLEKEAQF-XKZIYDEJSA-N -1 0 535.394 5.931 50 10 KKCARM CCOC(=O)c1ccc(NC(=O)COc2c(Br)cc(/C=C3\C(=O)N(c4cccc(C(=O)[O-])c4)N=C3C)cc2OC)cc1 ZINC000008443759 553047800 /nfs/dbraw/zinc/04/78/00/553047800.db2.gz KOYXHOSMEIFPLN-FMCGGJTJSA-N -1 0 636.455 5.156 50 10 KKCARM CC(C)(c1ccccc1)c1ccc(OCCOc2ccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)cc2)cc1 ZINC000008495286 553077099 /nfs/dbraw/zinc/07/70/99/553077099.db2.gz SAMUSCRIVAAVJL-JJKYIXSRSA-N -1 0 518.613 5.932 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1C ZINC000008495276 553077149 /nfs/dbraw/zinc/07/71/49/553077149.db2.gz ZTLOUMHRDFJULK-PXLXIMEGSA-N -1 0 506.986 5.275 50 10 KKCARM CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4cc(C)cc(C)c4)C3=O)c2C)cc1 ZINC000008738201 553130683 /nfs/dbraw/zinc/13/06/83/553130683.db2.gz WWJHOQRFSSOSBN-BUVRLJJBSA-N -1 0 501.608 5.559 50 10 KKCARM CCOc1cc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)ccc1OCc1ccccc1Cl ZINC000008763337 553137785 /nfs/dbraw/zinc/13/77/85/553137785.db2.gz ARQAQOFHDAVNPH-JCMHNJIXSA-N -1 0 520.072 6.164 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccccc4)c3-c3ccccc3)C2=O)cc1 ZINC000008842845 553164976 /nfs/dbraw/zinc/16/49/76/553164976.db2.gz XAPHSJLKYWTISS-ANYBSYGZSA-N -1 0 523.592 6.786 50 10 KKCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)ccc1OCc1ccc2ccccc2c1 ZINC000008843001 553165256 /nfs/dbraw/zinc/16/52/56/553165256.db2.gz KJNVKGPWVCKCNF-WPWMEQJKSA-N -1 0 520.585 6.217 50 10 KKCARM COc1ccc(/C=C2\C=C(c3ccccc3)N(c3cc(C(=O)[O-])ccc3Cl)C2=O)cc1Br ZINC000008872495 553173529 /nfs/dbraw/zinc/17/35/29/553173529.db2.gz NFMHWXJQKXNPNT-WOJGMQOQSA-N -1 0 510.771 6.281 50 10 KKCARM CC[C@@H](C)c1ccc(OCCn2cccc2C=C2C(=O)[N-]C(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1 ZINC000008914946 553186126 /nfs/dbraw/zinc/18/61/26/553186126.db2.gz FDBJGAIOFFNWNY-OZHVRZOASA-N -1 0 522.001 5.613 50 10 KKCARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000008986556 553196615 /nfs/dbraw/zinc/19/66/15/553196615.db2.gz PTEARRHSYQQEHF-MOSHPQCFSA-N -1 0 500.511 5.409 50 10 KKCARM CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4Cl)c4ccccc34)C2=O)cc1 ZINC000009076351 553207915 /nfs/dbraw/zinc/20/79/15/553207915.db2.gz CHCBKVKAMQAIBB-UFAQQFSPSA-N -1 0 512.009 6.523 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000009144620 553213760 /nfs/dbraw/zinc/21/37/60/553213760.db2.gz VYAZRKZWYGRHOE-UQQQWYQISA-N -1 0 514.578 5.135 50 10 KKCARM CCOC(=O)c1c(-c2ccc(Br)cc2)csc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000009301240 553236017 /nfs/dbraw/zinc/23/60/17/553236017.db2.gz PQIMDMRQUKTHFG-CPNJWEJPSA-N -1 0 510.413 6.073 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000009333918 553242877 /nfs/dbraw/zinc/24/28/77/553242877.db2.gz FAHJMBZZKBZPHU-NCELDCMTSA-N -1 0 500.595 5.302 50 10 KKCARM CCCCN1c2ccccc2/C(=C2/SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)C1=O ZINC000009335108 553243437 /nfs/dbraw/zinc/24/34/37/553243437.db2.gz RBZNQNKBXMNNOZ-FCQUAONHSA-N -1 0 502.702 6.000 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccccc1C ZINC000009731034 553302285 /nfs/dbraw/zinc/30/22/85/553302285.db2.gz RBUGHBUFIZECAR-JWGURIENSA-N -1 0 520.969 5.171 50 10 KKCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cc(Cl)ccc1Cl ZINC000012275877 553356185 /nfs/dbraw/zinc/35/61/85/553356185.db2.gz NZOKNTGAMIPJHY-QDVZYSMTSA-N -1 0 509.216 6.754 50 10 KKCARM CCOC(=O)c1ccc(-c2ccc(/C=C3\C=C(c4ccccc4)N(c4ccc(C(=O)[O-])cc4)C3=O)o2)cc1 ZINC000012363175 553359481 /nfs/dbraw/zinc/35/94/81/553359481.db2.gz OQCPJLSSYDYAPS-HKOYGPOVSA-N -1 0 505.526 6.293 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000013571227 553473896 /nfs/dbraw/zinc/47/38/96/553473896.db2.gz HHJQIUKHHNKRSR-GZTJUZNOSA-N -1 0 505.246 6.235 50 10 KKCARM O=C([O-])CCC(=O)Nc1cccc(S[C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)c1 ZINC000013577302 553475403 /nfs/dbraw/zinc/47/54/03/553475403.db2.gz UZPJYHAJHWTIOR-VHDCPZOCSA-N -1 0 502.552 5.330 50 10 KKCARM Cc1ccc(C(C)C)c(OCCn2cc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)c1 ZINC000013685893 553485363 /nfs/dbraw/zinc/48/53/63/553485363.db2.gz CGFHEMGVRYZUBU-XYGWBWBKSA-N -1 0 511.578 6.247 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000013800082 553491241 /nfs/dbraw/zinc/49/12/41/553491241.db2.gz OAGPIYAQEBWYOW-YVLHZVERSA-N -1 0 506.139 5.682 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)ccc1OC ZINC000013914682 553495414 /nfs/dbraw/zinc/49/54/14/553495414.db2.gz JDXSSMXYZWWTRP-CFRMEGHHSA-N -1 0 500.595 5.228 50 10 KKCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4cccc5ccccc54)c(OC)c3)C2=O)cc1 ZINC000016216940 553557037 /nfs/dbraw/zinc/55/70/37/553557037.db2.gz PBIMSHSKRITLTC-XYGWBWBKSA-N -1 0 508.530 5.102 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cccn1-c1cccc(C(F)(F)F)c1 ZINC000020210208 553610281 /nfs/dbraw/zinc/61/02/81/553610281.db2.gz UWEXRWGXYUTTNB-PDGQHHTCSA-N -1 0 504.262 5.765 50 10 KKCARM CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000095476105 553701747 /nfs/dbraw/zinc/70/17/47/553701747.db2.gz PRCZIORMPVGURA-UHFFFAOYSA-N -1 0 503.599 6.996 50 10 KKCARM O=C([O-])CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S ZINC000097946475 553779503 /nfs/dbraw/zinc/77/95/03/553779503.db2.gz PXRRRGSVIJGRRV-QRQIAZFYSA-N -1 0 652.625 8.271 50 10 KKCARM CCCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)cc1 ZINC000097947230 553784713 /nfs/dbraw/zinc/78/47/13/553784713.db2.gz UHMNDOGPYUJEPZ-JWGURIENSA-N -1 0 559.760 5.521 50 10 KKCARM CCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c1 ZINC000097947538 553787060 /nfs/dbraw/zinc/78/70/60/553787060.db2.gz XZKRSQQFWITBME-MOHJPFBDSA-N -1 0 535.691 6.174 50 10 KKCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCCCCCC(=O)[O-])C3=O)c(N3CCCCC3)nc12 ZINC000097947575 553787372 /nfs/dbraw/zinc/78/73/72/553787372.db2.gz XQRJYQNTBMOZIP-QOCHGBHMSA-N -1 0 556.754 5.400 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccccc1Cl ZINC000097957754 553848120 /nfs/dbraw/zinc/84/81/20/553848120.db2.gz QSWJAFHUIZQOGD-ZDLGFXPLSA-N -1 0 576.230 6.850 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccc(C2CCCCC2)cc1 ZINC000097957863 553849026 /nfs/dbraw/zinc/84/90/26/553849026.db2.gz OVQVLDHBXUVGIB-ZXVVBBHZSA-N -1 0 605.529 6.815 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000097957852 553849053 /nfs/dbraw/zinc/84/90/53/553849053.db2.gz FVNCTSIZHGJSRZ-HMAPJEAMSA-N -1 0 644.316 6.883 50 10 KKCARM Cc1cccc(OCCCOc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2)c1 ZINC000097958032 553850539 /nfs/dbraw/zinc/85/05/39/553850539.db2.gz ZHAXSXMYQSCTEF-ULJHMMPZSA-N -1 0 535.394 6.112 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000097958083 553851083 /nfs/dbraw/zinc/85/10/83/553851083.db2.gz JUXVAWSRVAKYGS-XKZIYDEJSA-N -1 0 599.865 6.692 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000097958470 553854862 /nfs/dbraw/zinc/85/48/62/553854862.db2.gz HAZYXJNZJFCQGP-XGDNCFSYSA-N -1 0 607.501 7.326 50 10 KKCARM Cc1ccc(C(C)C)c(OCCOc2c(Cl)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2Cl)c1 ZINC000097958463 553854896 /nfs/dbraw/zinc/85/48/96/553854896.db2.gz OLUFZXXEZDUIDD-XKZIYDEJSA-N -1 0 632.338 8.152 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCCOc1ccccc1 ZINC000097958552 553855909 /nfs/dbraw/zinc/85/59/09/553855909.db2.gz FDDUTFWZTFXLRM-CJLVFECKSA-N -1 0 551.393 5.812 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCCOc1cc(C)ccc1C ZINC000097958811 553857979 /nfs/dbraw/zinc/85/79/79/553857979.db2.gz WUDFOJLJUWPJPM-XQNSMLJCSA-N -1 0 579.447 6.429 50 10 KKCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OCCOc2ccccc2Cl)cc1 ZINC000097958839 553858041 /nfs/dbraw/zinc/85/80/41/553858041.db2.gz WAXPHPUFZKQNQK-HMMYKYKNSA-N -1 0 541.785 6.067 50 10 KKCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000097958991 553859713 /nfs/dbraw/zinc/85/97/13/553859713.db2.gz GNIBKSDCRMJASB-RGVLZGJSSA-N -1 0 590.257 7.240 50 10 KKCARM CC[C@H](C)c1ccc(OCCOc2ccc(Br)cc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000097959081 553860347 /nfs/dbraw/zinc/86/03/47/553860347.db2.gz JKNMRAPAZIFPGN-YSRPOPIVSA-N -1 0 535.438 5.882 50 10 KKCARM CC[C@@H](C)c1ccc(OCCOc2ccc(Cl)cc2C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000097959195 553861750 /nfs/dbraw/zinc/86/17/50/553861750.db2.gz QHFJYSULOSSEDK-CQKAXJAZSA-N -1 0 533.024 7.126 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCCOc1ccc(Br)cc1 ZINC000097959200 553861788 /nfs/dbraw/zinc/86/17/88/553861788.db2.gz BEUZANHHGIOSHW-NDENLUEZSA-N -1 0 606.256 6.729 50 10 KKCARM CC[C@H](C)c1ccccc1OCCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000097959413 553863594 /nfs/dbraw/zinc/86/35/94/553863594.db2.gz BBWFOUSHEQSFDQ-YSRPOPIVSA-N -1 0 563.448 6.927 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)c(Br)c(Br)c1O ZINC000097960529 553872257 /nfs/dbraw/zinc/87/22/57/553872257.db2.gz JAAKLSDECJOXAX-WDZFZDKYSA-N -1 0 589.034 5.503 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000097960583 553872746 /nfs/dbraw/zinc/87/27/46/553872746.db2.gz ATAWQNZIOQKZLP-RGVLZGJSSA-N -1 0 602.812 6.347 50 10 KKCARM CCOc1cc(/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000032694351 553873545 /nfs/dbraw/zinc/87/35/45/553873545.db2.gz SLXXNOHIBQQBDZ-PXLXIMEGSA-N -1 0 520.072 6.164 50 10 KKCARM CCOc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4sc5c(c4C(=O)Nc4ccccc4)CCCC5)c3C)C(=O)[N-]C2=S)cc1 ZINC000097960876 553874089 /nfs/dbraw/zinc/87/40/89/553874089.db2.gz MCWLUIONENXHTF-DIBXZPPDSA-N -1 0 624.788 7.357 50 10 KKCARM CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)[N-]C(=S)N(c4cccc(Cl)c4Cl)C3=O)c2-c2ccccc2)cc1 ZINC000097960959 553874356 /nfs/dbraw/zinc/87/43/56/553874356.db2.gz HFFXIUUYTFIGNT-OOAXWGSJSA-N -1 0 666.586 8.966 50 10 KKCARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1 ZINC000097960960 553874387 /nfs/dbraw/zinc/87/43/87/553874387.db2.gz PVTLXHJOZYATEG-MFOYZWKCSA-N -1 0 627.262 6.988 50 10 KKCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000097966255 553907812 /nfs/dbraw/zinc/90/78/12/553907812.db2.gz LKSWHRMNHPFLMK-MOSHPQCFSA-N -1 0 541.414 5.679 50 10 KKCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccc(C(C)(C)C)cc4)c4ccccc34)C2=O)cc1 ZINC000097967065 553913463 /nfs/dbraw/zinc/91/34/63/553913463.db2.gz SOFKQHGTEPYAKC-RRAHZORUSA-N -1 0 535.644 6.451 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000033333472 553921597 /nfs/dbraw/zinc/92/15/97/553921597.db2.gz VTOFDECSTKWALE-JAIQZWGSSA-N -1 0 511.361 6.396 50 10 KKCARM CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)[N-]C(=O)N(C)C3=O)c2-c2ccccc2)cc1 ZINC000033343248 553921834 /nfs/dbraw/zinc/92/18/34/553921834.db2.gz YRPAHHYUNNNCNV-BWAHOGKJSA-N -1 0 519.557 5.920 50 10 KKCARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000033353925 553927532 /nfs/dbraw/zinc/92/75/32/553927532.db2.gz OMNYSVUSVNRMPZ-LFIBNONCSA-N -1 0 531.443 6.217 50 10 KKCARM CCc1ccc(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(CC)cc4)C3=O)c3ccccc32)cc1 ZINC000033615009 553964311 /nfs/dbraw/zinc/96/43/11/553964311.db2.gz QZXUEURICOEKRM-VFCFBJKWSA-N -1 0 521.617 6.106 50 10 KKCARM CN(C)c1ccc([C@H]2CC(c3c(=O)[nH]c4ccc(Cl)cc4c3-c3ccccc3)=NN2C(=O)CCCC(=O)[O-])cc1 ZINC000098049086 554162891 /nfs/dbraw/zinc/16/28/91/554162891.db2.gz UFOQJQPRTHUDAK-AREMUKBSSA-N -1 0 557.050 5.847 50 10 KKCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1ccc(I)cc1 ZINC000100115290 554222936 /nfs/dbraw/zinc/22/29/36/554222936.db2.gz KDALHQUGRZAGJO-VCHYOVAHSA-N -1 0 596.277 5.837 50 10 KKCARM Cc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(F)cc4)c(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000100137592 554226960 /nfs/dbraw/zinc/22/69/60/554226960.db2.gz YTUKPCDESXVQNN-NDENLUEZSA-N -1 0 525.399 5.307 50 10 KKCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000100192782 554245036 /nfs/dbraw/zinc/24/50/36/554245036.db2.gz HCDVDWSCXRZBIS-NDENLUEZSA-N -1 0 559.791 5.327 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000100192761 554245095 /nfs/dbraw/zinc/24/50/95/554245095.db2.gz PUHJXGKBOSQMFV-UDWIEESQSA-N -1 0 555.812 5.747 50 10 KKCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(-c4ccccc4)n(-c4ccc(Br)cc4)c3-c3ccccc3)C2=O)cc1 ZINC000100192948 554245395 /nfs/dbraw/zinc/24/53/95/554245395.db2.gz DUQRNWOEXVRXKO-BRPDVVIDSA-N -1 0 602.488 7.549 50 10 KKCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000100193034 554245507 /nfs/dbraw/zinc/24/55/07/554245507.db2.gz XVTJBENYDZDZPG-FYJGNVAPSA-N -1 0 535.394 5.402 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000100229142 554254629 /nfs/dbraw/zinc/25/46/29/554254629.db2.gz SIXRRSZLIKLCDZ-XHPQRKPJSA-N -1 0 542.632 5.815 50 10 KKCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1OC ZINC000100230222 554256252 /nfs/dbraw/zinc/25/62/52/554256252.db2.gz IOWJTIVYWFOSGK-QNGOZBTKSA-N -1 0 550.995 5.180 50 10 KKCARM COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc(Br)c1O ZINC000038185439 554274112 /nfs/dbraw/zinc/27/41/12/554274112.db2.gz RQZDRTVZZYZJCP-WMZJFQQLSA-N -1 0 502.173 5.142 50 10 KKCARM CC(=Nc1ccccc1Sc1ccccc1)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000100424567 554386058 /nfs/dbraw/zinc/38/60/58/554386058.db2.gz JWCLNCKBIMHVRJ-BRPDVVIDSA-N -1 0 599.206 8.982 50 10 KKCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccccc2c1O ZINC000100739184 554462175 /nfs/dbraw/zinc/46/21/75/554462175.db2.gz QISAGQRSEGILEA-JOCHJYFZSA-N -1 0 537.556 5.636 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1 ZINC000100780881 554472466 /nfs/dbraw/zinc/47/24/66/554472466.db2.gz NZJRIIXFNQXQGO-MOHJPFBDSA-N -1 0 535.691 6.174 50 10 KKCARM O=C([O-])CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S ZINC000100840327 554488465 /nfs/dbraw/zinc/48/84/65/554488465.db2.gz IEYZCRPHBAANGF-QPLCGJKRSA-N -1 0 571.164 7.054 50 10 KKCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1F ZINC000100871338 554499053 /nfs/dbraw/zinc/49/90/53/554499053.db2.gz XWAOQGOIOXKNIP-ULJHMMPZSA-N -1 0 553.681 6.313 50 10 KKCARM COc1ccc(OCCn2cc(/C=C3\SC(=S)N(c4cccc(C(=O)[O-])c4)C3=O)c3ccccc32)cc1 ZINC000100873084 554501911 /nfs/dbraw/zinc/50/19/11/554501911.db2.gz ACSKMSBOZGFNBC-XYGWBWBKSA-N -1 0 530.627 5.833 50 10 KKCARM CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1 ZINC000100955790 554539269 /nfs/dbraw/zinc/53/92/69/554539269.db2.gz XDXPGGRPNQCCLN-MOHJPFBDSA-N -1 0 535.691 6.174 50 10 KKCARM Cc1cccc(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(C)c(Cl)c4)C3=O)c3ccccc32)c1 ZINC000100995230 554550798 /nfs/dbraw/zinc/55/07/98/554550798.db2.gz KCJBTPGKXUHCKW-XYGWBWBKSA-N -1 0 528.008 6.047 50 10 KKCARM O=C1/C(=C\c2cc(Br)c([O-])c(Br)c2)SC(=S)N1c1ccc([N+](=O)[O-])cc1 ZINC000101088131 554581183 /nfs/dbraw/zinc/58/11/83/554581183.db2.gz JWIPCMXDHZRNGV-NTUHNPAUSA-N -1 0 516.192 5.231 50 10 KKCARM CC1=NN(c2ccc(I)cc2)C(=O)C1=CNc1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)c1 ZINC000101122438 554643840 /nfs/dbraw/zinc/64/38/40/554643840.db2.gz MKNFEVPUWXWAEU-LPYMAVHISA-N -1 0 596.812 5.459 50 10 KKCARM COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O ZINC000101129194 554647873 /nfs/dbraw/zinc/64/78/73/554647873.db2.gz KABWUJBAKABDJY-RCCKNPSSSA-N -1 0 511.003 5.176 50 10 KKCARM COc1ccc(CNc2ccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cc2S(=O)(=O)Nc2cccc(OC)c2)cc1 ZINC000102730831 555023495 /nfs/dbraw/zinc/02/34/95/555023495.db2.gz RXDYWEDWEPNXAZ-UHFFFAOYSA-N -1 0 616.740 5.088 50 10 KKCARM CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C\c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1 ZINC000102779677 555065344 /nfs/dbraw/zinc/06/53/44/555065344.db2.gz ZGPUBBVIXNMZPO-JJFYIABZSA-N -1 0 565.844 7.063 50 10 KKCARM O=C([O-])c1ccccc1-c1ccc(/C=C2\SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)o1 ZINC000103610023 555455378 /nfs/dbraw/zinc/45/53/78/555455378.db2.gz CKRHAMDSBHYHFK-ZDLGFXPLSA-N -1 0 534.402 5.890 50 10 KKCARM CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000103668041 555461985 /nfs/dbraw/zinc/46/19/85/555461985.db2.gz IHGNAJGCHBZDST-SHYUYHRMSA-N -1 0 507.635 5.756 50 10 KKCARM O=C([O-])c1cccc(N2C(=O)/C(=C\c3cccc(OCCOc4ccc([N+](=O)[O-])cc4)c3)SC2=S)c1 ZINC000103704962 555464450 /nfs/dbraw/zinc/46/44/50/555464450.db2.gz KZRYQCILNFUSGL-HYARGMPZSA-N -1 0 522.560 5.157 50 10 KKCARM CCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C(F)(F)F)ccc1OCC(=O)Nc1ccccc1OC ZINC000103729588 555465439 /nfs/dbraw/zinc/46/54/39/555465439.db2.gz QCHWWHMDMUGQOF-DEDYPNTBSA-N -1 0 583.519 5.158 50 10 KKCARM CC1=NN(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)c1 ZINC000103875755 571368365 /nfs/dbraw/zinc/36/83/65/571368365.db2.gz NTWKXYFMNTWUJW-LPYMAVHISA-N -1 0 549.812 5.617 50 10 KKCARM COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4C)o3)C2=O)ccc1Cl ZINC000105981009 571409839 /nfs/dbraw/zinc/40/98/39/571409839.db2.gz FXMIRDIYCACNMT-NHDPSOOVSA-N -1 0 554.964 5.068 50 10 KKCARM COC(=O)C[C@@H](c1ccc(OCc2ccc(C(C)C)cc2)cc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108449378 571424689 /nfs/dbraw/zinc/42/46/89/571424689.db2.gz DFXFWKMJSUOVOO-DEOSSOPVSA-N -1 0 612.631 6.385 50 10 biogenic KKCARM COC(=O)C[C@@H](c1ccc(OCC(C)C)c(OC)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108451061 571425493 /nfs/dbraw/zinc/42/54/93/571425493.db2.gz YBZUIXSTXIPNBJ-IBGZPJMESA-N -1 0 534.561 5.315 50 10 biogenic KKCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)cc1Br ZINC000150618315 571523198 /nfs/dbraw/zinc/52/31/98/571523198.db2.gz LXAAMGKSKVDKRF-NHFJDJAPSA-N -1 0 656.668 8.107 50 10 KKCARM COC(=O)C[C@@H](c1ccc(OCc2ccc(C(C)C)cc2)c(OC)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000150653269 571525880 /nfs/dbraw/zinc/52/58/80/571525880.db2.gz UGMHXBKFXPCTPC-QHCPKHFHSA-N -1 0 642.657 6.394 50 10 biogenic KKCARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000252596068 572267060 /nfs/dbraw/zinc/26/70/60/572267060.db2.gz CGOJDALDULVQPR-FQEVSTJZSA-N -1 0 505.991 5.136 50 10 KKCARM O=C1C(=NNc2c(O)ccc3ccccc32)C=C(S(=O)(=O)[O-])CC1=NNc1c(O)ccc2ccccc21 ZINC000257347528 572320962 /nfs/dbraw/zinc/32/09/62/572320962.db2.gz KKEBIVWATSSYDF-NRFANRHFSA-N -1 0 516.535 6.585 50 10 KKCARM