smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)C(=NNc1cc(S(=O)(=O)[O-])c(-c2cc(C)c(N=N[C@@H](C(C)=O)C(=O)Nc3ccccc3)cc2S(=O)(=O)[O-])cc1C)C(=O)Nc1ccccc1 ZINC000095832025 1069688342 /nfs/dbraw/zinc/68/83/42/1069688342.db2.gz ZXMBRABNRTUDRI-KUTFMJOUSA-N -2 1 748.796 5.824 40 0 KKABML CC(=O)C(=NNc1cc(S(=O)(=O)[O-])c(-c2cc(C)c(NN=C(C(C)=O)C(=O)Nc3ccccc3)cc2S(=O)(=O)[O-])cc1C)C(=O)Nc1ccccc1 ZINC000095832025 1069688348 /nfs/dbraw/zinc/68/83/48/1069688348.db2.gz ZXMBRABNRTUDRI-KUTFMJOUSA-N -2 1 748.796 5.824 40 0 KKABML Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)ccc1Cl ZINC000409411348 1070921169 /nfs/dbraw/zinc/92/11/69/1070921169.db2.gz GRHORYAVWXYIRD-UHFFFAOYSA-N -2 1 606.125 6.656 40 0 KKABML O=C([O-])c1cc(NC(=O)c2cc(SC(Cl)(Cl)Cl)c3ccccc3c2O)cc(C(=O)[O-])c1 ZINC000016525376 553566989 /nfs/dbraw/zinc/56/69/89/553566989.db2.gz YYUQMPVPIDQAQK-UHFFFAOYSA-N -2 1 500.743 5.614 40 0 KKABML O=C([O-])c1cc(NC(=O)c2cc(Sc3nc4ccccc4o3)c3ccccc3c2O)cc(C(=O)[O-])c1 ZINC000016525383 553567180 /nfs/dbraw/zinc/56/71/80/553567180.db2.gz XWHKLHFJNIJJLZ-UHFFFAOYSA-N -2 1 500.488 5.487 40 0 KKABML CC(C)c1cccc(C(C)C)c1NC(=O)C([O-])=CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000100360964 554344437 /nfs/dbraw/zinc/34/44/37/554344437.db2.gz DJDZPJCHQJIERW-AREMUKBSSA-N -2 1 539.628 6.434 40 0 KKABML O=C([N-]c1nonc1[N-]C(=O)c1sc2cc(Cl)ccc2c1Cl)c1sc2cc(Cl)ccc2c1Cl ZINC000101661978 554822114 /nfs/dbraw/zinc/82/21/14/554822114.db2.gz XTNZSCUAZNKJMI-UHFFFAOYSA-N -2 1 558.255 7.617 40 0 KKABML COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)[O-])n1 ZINC000408631202 572287112 /nfs/dbraw/zinc/28/71/12/572287112.db2.gz GBEUFQZRTHBAHR-JAIQZWGSSA-N -2 1 511.943 5.618 40 0 KKABML COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(I)cc(I)c2[O-])C(=O)[O-])n[nH]1 ZINC000408631350 572287466 /nfs/dbraw/zinc/28/74/66/572287466.db2.gz HWNNUYJJGRCEES-RZNTYIFUSA-N -2 1 655.639 5.266 40 0 KKABML COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)cc(I)c2[O-])C(=O)[O-])o1 ZINC000408631912 572288121 /nfs/dbraw/zinc/28/81/21/572288121.db2.gz HDRJVKRWGVUWSQ-RZNTYIFUSA-N -2 1 609.623 5.689 40 0 KKABML COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)cc(I)c2[O-])C(=O)[O-])n[nH]1 ZINC000408632227 572288562 /nfs/dbraw/zinc/28/85/62/572288562.db2.gz OXSJUBCUBTVKSU-RZNTYIFUSA-N -2 1 608.639 5.424 40 0 KKABML COc1cc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000408632986 572289554 /nfs/dbraw/zinc/28/95/54/572289554.db2.gz IMTHEGVVLUFNIJ-MTJSOVHGSA-N -2 1 572.426 6.282 40 0 KKABML CCn1c(S/C(=C\c2cc(I)cc(I)c2[O-])C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633108 572289742 /nfs/dbraw/zinc/28/97/42/572289742.db2.gz LOZZIOGCUGZYBB-IUXPMGMMSA-N -2 1 679.274 5.115 40 0 KKABML Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccc1Cl ZINC000409409867 1072808690 /nfs/dbraw/zinc/80/86/90/1072808690.db2.gz JRIIUAPCEIFCIN-UHFFFAOYSA-N -2 1 658.507 7.175 40 0 KKABML Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4)c3)cc2)c1 ZINC000409408417 1072817023 /nfs/dbraw/zinc/81/70/23/1072817023.db2.gz CJUODDFWVWLXHX-UHFFFAOYSA-N -2 1 556.065 5.502 40 0 KKABML COc1c(CC=C(C)C)c([O-])c([C@H](CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c([O-])c1C(C)=O ZINC000003914600 552421894 /nfs/dbraw/zinc/42/18/94/552421894.db2.gz KLFWXYAHGSXKAW-JOCHJYFZSA-N -2 1 554.680 6.824 40 0 biogenic,in-vitro KKABML Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)[N-]c4cccc(C)c4C)c3)cc2)cc1 ZINC000105454642 571404965 /nfs/dbraw/zinc/40/49/65/571404965.db2.gz YAXPFZHVKPDEFR-UHFFFAOYSA-N -2 1 563.701 5.774 40 0 KKABML COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 ZINC000107858308 571421437 /nfs/dbraw/zinc/42/14/37/571421437.db2.gz XFCPPSRDKRGWLC-UHFFFAOYSA-N -2 1 579.700 5.474 40 0 KKABML Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)ccc2C)c1 ZINC000107879510 571421564 /nfs/dbraw/zinc/42/15/64/571421564.db2.gz IBMVQXGONDLQOG-UHFFFAOYSA-N -2 1 563.701 5.774 40 0 KKABML O=C(Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl ZINC000139982305 571454336 /nfs/dbraw/zinc/45/43/36/571454336.db2.gz IXEWMRQZRZNGDY-UHFFFAOYSA-N -2 1 610.928 6.501 40 0 KKABML O=C([O-])CCc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1 ZINC000168338656 571552941 /nfs/dbraw/zinc/55/29/41/571552941.db2.gz OAEVPSUNICFBJF-UHFFFAOYSA-N -2 1 761.857 5.620 40 0 KKABML Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(Cl)cc(Cl)c4)cc3)ccc2Cl)c1 ZINC000408543921 572214290 /nfs/dbraw/zinc/21/42/90/572214290.db2.gz GCAZEAMBIKMURH-UHFFFAOYSA-N -2 1 638.982 7.118 40 0 KKABML COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C(=O)[O-])n2)c1 ZINC000408631298 572287277 /nfs/dbraw/zinc/28/72/77/572287277.db2.gz DGIXOAGMBRNEQM-JAIQZWGSSA-N -2 1 527.942 5.318 40 0 KKABML COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Cl)cc(I)c2[O-])C(=O)[O-])n[nH]1 ZINC000408631389 572287415 /nfs/dbraw/zinc/28/74/15/572287415.db2.gz IHPROWXPUJUQOG-RZNTYIFUSA-N -2 1 564.188 5.315 40 0 KKABML COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C(=O)[O-])n2)c1 ZINC000408631910 572288130 /nfs/dbraw/zinc/28/81/30/572288130.db2.gz HDGFWXVYQNONIB-RMORIDSASA-N -2 1 612.458 5.746 40 0 KKABML COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C(=O)[O-])n2)c1 ZINC000408632783 572289282 /nfs/dbraw/zinc/28/92/82/572289282.db2.gz KLIUADROQYUUTN-JAIQZWGSSA-N -2 1 527.942 5.318 40 0 KKABML Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc5ccccc54)cc3)ccc2Cl)c1C ZINC000409410299 1070919725 /nfs/dbraw/zinc/91/97/25/1070919725.db2.gz UXXPHVSYHNOMFS-UHFFFAOYSA-N -2 1 620.152 6.964 40 0 KKABML CCc1oc2cc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)[N-]c4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c([O-])c(Br)c1 ZINC000095544211 553703410 /nfs/dbraw/zinc/70/34/10/553703410.db2.gz SXKBTDJJEQQEGE-UHFFFAOYSA-N -3 1 741.461 6.515 40 0 in-vivo KKABML O=S(=O)([N-]c1cc(Cl)cc(Cl)c1)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000105005364 571389218 /nfs/dbraw/zinc/38/92/18/571389218.db2.gz KIIHBPODHBSVRR-UHFFFAOYSA-N -2 1 526.250 5.902 40 0 KKABML O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1)c1ccc(Br)s1 ZINC000105005357 571389185 /nfs/dbraw/zinc/38/91/85/571389185.db2.gz LLECQTGOYCHFAX-UHFFFAOYSA-N -2 1 542.285 5.419 40 0 KKABML C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)[C@H](C)[C@@H]3C=C ZINC000137027993 571450073 /nfs/dbraw/zinc/45/00/73/571450073.db2.gz KREANUBPTYTXIE-QMMLZNLJSA-N -2 1 564.686 5.047 40 0 in-vitro KKABML COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3cc([N-]S(=O)(=O)c4ccccc4)ccc3Cl)cc2)c1 ZINC000216444915 571596322 /nfs/dbraw/zinc/59/63/22/571596322.db2.gz TUKIIBQTJSJUGP-UHFFFAOYSA-N -2 1 602.090 5.211 40 0 KKABML Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(Nc3ccccc3)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000221964753 571604519 /nfs/dbraw/zinc/60/45/19/571604519.db2.gz HASRIPWUGSAWNO-WFLWKIQJSA-N -2 1 595.663 5.523 40 0 KKABML COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc(Br)c([O-])c(Br)c2)C(=O)[O-])n1 ZINC000408633514 572290154 /nfs/dbraw/zinc/29/01/54/572290154.db2.gz ZDVAEWKHCLGFLY-NSIKDUERSA-N -2 1 561.639 5.582 40 0 KKABML COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)cc(Br)c2[O-])C(=O)[O-])o1 ZINC000408634016 572290963 /nfs/dbraw/zinc/29/09/63/572290963.db2.gz QZORBNILAXSEGJ-RZNTYIFUSA-N -2 1 562.623 5.847 40 0 KKABML O=C([O-])/C(=C/c1cc(Br)cc(I)c1[O-])Sc1nc2ccccc2o1 ZINC000408634056 572290943 /nfs/dbraw/zinc/29/09/43/572290943.db2.gz OHPIDRGAQSRLSA-MLPAPPSSSA-N -2 1 518.126 5.118 40 0 KKABML COc1cc(N=Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c32)c(C)cc1N=Nc1c(O)c2ccc(Nc3ccccc3)cc2cc1S(=O)(=O)[O-] ZINC000161131488 1071165789 /nfs/dbraw/zinc/16/57/89/1071165789.db2.gz RFWAMNFVHCRSBR-UDDPYAPUSA-N -3 1 793.814 6.408 40 0 KKABML COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(C)c2)cc1 ZINC000408712521 1071481630 /nfs/dbraw/zinc/48/16/30/1071481630.db2.gz BXPZOEIFCMKTJV-UHFFFAOYSA-N -2 1 565.673 5.166 40 0 KKABML Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000409135110 1072488900 /nfs/dbraw/zinc/48/89/00/1072488900.db2.gz ULXCENNPFIUQRI-UHFFFAOYSA-N -2 1 521.867 5.074 40 0 KKABML O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(-c3nc4ccc(Oc5ccc6[nH]c(-c7ccc(N8C(=O)c9ccc(C(=O)[O-])cc9C8=O)cc7)nc6c5)cc4[nH]3)cc1)C2=O ZINC000150363342 571464302 /nfs/dbraw/zinc/46/43/02/571464302.db2.gz ILIIXGMPSSWPBR-UHFFFAOYSA-N -2 1 780.709 7.563 40 0 KKABML Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(c2c(Nc3ccccc3)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000221964874 571604574 /nfs/dbraw/zinc/60/45/74/571604574.db2.gz HASRIPWUGSAWNO-AAYZJPSRSA-N -2 1 595.663 5.523 40 0 KKABML Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc5ccccc54)cc3)ccc2Cl)c1 ZINC000408549058 572230743 /nfs/dbraw/zinc/23/07/43/572230743.db2.gz WGBQKRHBFDZHQH-UHFFFAOYSA-N -2 1 620.152 6.964 40 0 KKABML COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)[O-])n1 ZINC000408630521 572286313 /nfs/dbraw/zinc/28/63/13/572286313.db2.gz AYNKPVMYZAEMIQ-FMCGGJTJSA-N -2 1 568.007 5.637 40 0 KKABML CCn1c(S/C(=C\c2cc(Br)cc(I)c2[O-])C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632710 572289152 /nfs/dbraw/zinc/28/91/52/572289152.db2.gz HKNWLHLPCANUDZ-NVNXTCNLSA-N -2 1 606.667 5.909 40 0 KKABML CC(=O)C(=NNc1cc(S(=O)(=O)[O-])c(-c2cc(C)c(N=N[C@H](C(C)=O)C(=O)Nc3ccccc3)cc2S(=O)(=O)[O-])cc1C)C(=O)Nc1ccccc1 ZINC000095832023 1069687829 /nfs/dbraw/zinc/68/78/29/1069687829.db2.gz ZXMBRABNRTUDRI-SZBABRPCSA-N -2 1 748.796 5.824 40 0 KKABML CC(=O)C(=NNc1cc(S(=O)(=O)[O-])c(-c2cc(C)c(NN=C(C(C)=O)C(=O)Nc3ccccc3)cc2S(=O)(=O)[O-])cc1C)C(=O)Nc1ccccc1 ZINC000095832023 1069687835 /nfs/dbraw/zinc/68/78/35/1069687835.db2.gz ZXMBRABNRTUDRI-SZBABRPCSA-N -2 1 748.796 5.824 40 0 KKABML Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000409149017 1072638356 /nfs/dbraw/zinc/63/83/56/1072638356.db2.gz VXUUEAUNKGGTBF-UHFFFAOYSA-N -2 1 521.867 5.074 40 0 KKABML Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)ccc1Cl ZINC000409408344 1072816329 /nfs/dbraw/zinc/81/63/29/1072816329.db2.gz BYCJQSXJBKWPIC-UHFFFAOYSA-N -2 1 584.119 6.119 40 0 KKABML COc1c(CC=C(C)C)c([O-])c([C@@H](CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c([O-])c1C(C)=O ZINC000004098417 552436460 /nfs/dbraw/zinc/43/64/60/552436460.db2.gz KLFWXYAHGSXKAW-QFIPXVFZSA-N -2 1 554.680 6.824 40 0 biogenic,in-vitro KKABML Cc1ccccc1-n1c([O-])c(C(c2ccncc2)c2c([O-])n(-c3ccccc3)c(=S)n(-c3ccccc3C)c2=O)c(=O)n(-c2ccccc2)c1=S ZINC000150381642 571467046 /nfs/dbraw/zinc/46/70/46/571467046.db2.gz FJHFKHWYWZPARU-UHFFFAOYSA-N -2 1 709.853 7.632 40 0 KKABML Cc1ccccc1-n1c(=O)c(C(c2ccncc2)c2c([O-])n(-c3ccccc3)c(=S)n(-c3ccccc3C)c2=O)c([O-])n(-c2ccccc2)c1=S ZINC000150381642 571467048 /nfs/dbraw/zinc/46/70/48/571467048.db2.gz FJHFKHWYWZPARU-UHFFFAOYSA-N -2 1 709.853 7.632 40 0 KKABML O=C1Nc2c3c1cccc3c(S(=O)(=O)[N-]c1ccc(Br)cc1)cc2S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000150543099 571520652 /nfs/dbraw/zinc/52/06/52/571520652.db2.gz OSTDMCMITMESDI-UHFFFAOYSA-N -2 1 637.331 5.532 40 0 KKABML COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2Cl)cc1 ZINC000215924641 571588045 /nfs/dbraw/zinc/58/80/45/571588045.db2.gz YFHGOBVRFLJNJW-UHFFFAOYSA-N -2 1 586.091 5.511 40 0 KKABML O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000408546306 572222840 /nfs/dbraw/zinc/22/28/40/572222840.db2.gz DRASCLIUSYCAAY-UHFFFAOYSA-N -2 1 592.098 6.347 40 0 KKABML COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C(=O)[O-])n1 ZINC000408631229 572287147 /nfs/dbraw/zinc/28/71/47/572287147.db2.gz GODNNAJVQRHBQR-UUYOSTAYSA-N -2 1 537.981 5.629 40 0 KKABML COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccc(C)cc4)c3)cc2)c(OC)c1 ZINC000409409147 1072813231 /nfs/dbraw/zinc/81/32/31/1072813231.db2.gz NJVIWGPCWGRYNG-UHFFFAOYSA-N -2 1 595.699 5.175 40 0 KKABML Cc1ccc(-c2ccc(C(=O)[O-])c([N-]S(=O)(=O)c3cccc(N4CCOCC4)c3)c2)c2ccccc12 ZINC000103238866 562819223 /nfs/dbraw/zinc/81/92/23/562819223.db2.gz QFWAEPBEJCIANQ-UHFFFAOYSA-N -2 1 502.592 5.151 40 0 KKABML COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)cc1[N-]S(C)(=O)=O ZINC000225492764 571862482 /nfs/dbraw/zinc/86/24/82/571862482.db2.gz KKWOBIVHRNNIHE-DQEYMECFSA-N -2 1 599.090 5.250 40 0 KKABML COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)cc1[N-]S(C)(=O)=O ZINC000225492857 571862946 /nfs/dbraw/zinc/86/29/46/571862946.db2.gz KKWOBIVHRNNIHE-JWQCQUIFSA-N -2 1 599.090 5.250 40 0 KKABML COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)cc1[N-]S(C)(=O)=O ZINC000225492822 571862993 /nfs/dbraw/zinc/86/29/93/571862993.db2.gz KKWOBIVHRNNIHE-LOSJGSFVSA-N -2 1 599.090 5.250 40 0 KKABML O=C([O-])c1ccc(-c2nc(-c3cccc(-c4[nH]c(-c5ccc(C(=O)[O-])cc5)nc4-c4ccccc4)c3)c(-c3ccccc3)[nH]2)cc1 ZINC000006446750 552589562 /nfs/dbraw/zinc/58/95/62/552589562.db2.gz MIDLMXCUYGLFPO-UHFFFAOYSA-N -2 1 602.650 8.531 40 0 KKABML O=C([O-])c1ccc(-c2nc(-c3cccc(-c4nc(-c5ccc(C(=O)[O-])cc5)[nH]c4-c4ccccc4)c3)c(-c3ccccc3)[nH]2)cc1 ZINC000006446750 552589564 /nfs/dbraw/zinc/58/95/64/552589564.db2.gz MIDLMXCUYGLFPO-UHFFFAOYSA-N -2 1 602.650 8.531 40 0 KKABML CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)[O-])[C@@H]2C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1 ZINC000020161402 553600609 /nfs/dbraw/zinc/60/06/09/553600609.db2.gz KRTOWQRBZPPUDW-YVNJGZBMSA-N -2 1 523.438 5.426 40 0 KKABML O=C([O-])c1cc(NC(=O)c2cc(Sc3nc4ccccc4s3)c3ccccc3c2O)cc(C(=O)[O-])c1 ZINC000100988526 554549155 /nfs/dbraw/zinc/54/91/55/554549155.db2.gz IHSQHUGKGHKYMH-UHFFFAOYSA-N -2 1 516.556 5.955 40 0 KKABML COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 ZINC000139983726 571454350 /nfs/dbraw/zinc/45/43/50/571454350.db2.gz WPNHSEUYYMRRGI-UHFFFAOYSA-N -2 1 600.118 5.819 40 0 KKABML COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C(=O)[O-])n1 ZINC000408630795 572286557 /nfs/dbraw/zinc/28/65/57/572286557.db2.gz CUHLIPSTAQZCJB-UUYOSTAYSA-N -2 1 537.981 5.629 40 0 KKABML COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C(=O)[O-])n2)c1 ZINC000408631109 572286983 /nfs/dbraw/zinc/28/69/83/572286983.db2.gz CBOVQIQNSXRZFK-RMORIDSASA-N -2 1 598.033 5.646 40 0 KKABML O=C([O-])C(=Cc1ccc(OCc2ccc(C(=O)[O-])cc2)c(Br)c1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408631694 572287829 /nfs/dbraw/zinc/28/78/29/572287829.db2.gz ANICLLOZLSESTE-MTJSOVHGSA-N -2 1 586.851 6.383 40 0 KKABML O=C([O-])C(=Cc1ccc(OCc2ccc(C(=O)[O-])cc2)cc1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408632046 572288320 /nfs/dbraw/zinc/28/83/20/572288320.db2.gz CTRQOZFGUSEENB-BKUYFWCQSA-N -2 1 507.955 5.620 40 0 KKABML COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C(=O)[O-])n2)c1 ZINC000408633362 572290034 /nfs/dbraw/zinc/29/00/34/572290034.db2.gz MSADJKCTDGOJTR-JAIQZWGSSA-N -2 1 527.942 5.318 40 0 KKABML O=C([O-])COc1c(Cl)cc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc1Cl ZINC000408633885 572290710 /nfs/dbraw/zinc/29/07/10/572290710.db2.gz MSKKUERROJNHAN-AUWJEWJLSA-N -2 1 500.747 5.113 40 0 KKABML O=C([O-])C(=Cc1ccccc1OCc1ccc(C(=O)[O-])cc1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408634844 572291930 /nfs/dbraw/zinc/29/19/30/572291930.db2.gz VNYNNDXDCFENHM-BKUYFWCQSA-N -2 1 507.955 5.620 40 0 KKABML O=C([O-])C(=Cc1cc(Br)cc(I)c1[O-])Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408634996 572292067 /nfs/dbraw/zinc/29/20/67/572292067.db2.gz WGEIUIUQOHSIOK-MLPAPPSSSA-N -2 1 578.613 5.416 40 0 KKABML O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccc(Br)s1 ZINC000409147020 1072578023 /nfs/dbraw/zinc/57/80/23/1072578023.db2.gz UKOLGYHXCHVIGO-UHFFFAOYSA-N -2 1 575.837 5.784 40 0 KKABML Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409369201 1072659700 /nfs/dbraw/zinc/65/97/00/1072659700.db2.gz HKPFDLVMSAGIBZ-UHFFFAOYSA-N -2 1 581.028 7.287 40 0 KKABML Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3cccc(C(=O)[O-])c3)o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409367892 1072667806 /nfs/dbraw/zinc/66/78/06/1072667806.db2.gz JBMNBKNNEKSIOK-UHFFFAOYSA-N -2 1 546.583 6.633 40 0 KKABML Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccc2Cl)c1 ZINC000409408646 1072814853 /nfs/dbraw/zinc/81/48/53/1072814853.db2.gz KKAUNBKBMFMDQC-UHFFFAOYSA-N -2 1 658.507 7.175 40 0 KKABML COc1cc(C)c2c(c1)O[C@]1(C)Cc3cc4c(c(O)c3[C@H]2O1)C(=O)c1c([O-])c(Cl)c([O-])c(Cl)c1C4(C)C ZINC000085728085 553686553 /nfs/dbraw/zinc/68/65/53/553686553.db2.gz ZGJMIZXNGYVIRM-XCZPVHLTSA-N -2 1 543.399 6.068 40 0 biogenic,in-vitro KKABML CC(C)=C1[C@@H]2CC[C@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1 ZINC000035898166 554092013 /nfs/dbraw/zinc/09/20/13/554092013.db2.gz KRTOWQRBZPPUDW-PSBKLILYSA-N -2 1 523.438 5.426 40 0 KKABML C[C@H]1N=C(Sc2cc(C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)c(O)c3ccccc23)N(c2ccccc2)N1 ZINC000059662779 554420728 /nfs/dbraw/zinc/42/07/28/554420728.db2.gz GJKPQKNHYCMGME-HNNXBMFYSA-N -2 1 542.573 5.013 40 0 KKABML Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3)ccc2C)c(C)c1 ZINC000106350807 571412130 /nfs/dbraw/zinc/41/21/30/571412130.db2.gz NKJDHKKBGVNAFC-UHFFFAOYSA-N -2 1 617.671 6.485 40 0 KKABML Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)cc2)cc1 ZINC000107852907 571421374 /nfs/dbraw/zinc/42/13/74/571421374.db2.gz QVRQEJVSDWINNT-UHFFFAOYSA-N -2 1 600.516 5.611 40 0 KKABML COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccc(C)cc4)c(C)c3)cc2)c1 ZINC000113619208 571440857 /nfs/dbraw/zinc/44/08/57/571440857.db2.gz DFEUUJSFPVHELB-UHFFFAOYSA-N -2 1 595.699 5.175 40 0 KKABML CCN(CC)c1ccc(C(c2c(C)[n-]n(-c3ccc(Cl)c(C(=O)[O-])c3)c2=O)c2c(C)[nH]n(-c3ccc(Cl)c(C(=O)[O-])c3)c2=O)c(OC)c1 ZINC000150399627 571477607 /nfs/dbraw/zinc/47/76/07/571477607.db2.gz MQINUAGKDQSXAY-BWMKXQIXSA-N -3 1 694.572 6.406 40 0 KKABML COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccccc2OCc2ccc(C(=O)[O-])cc2)C(=O)[O-])n1 ZINC000408630512 572286135 /nfs/dbraw/zinc/28/61/35/572286135.db2.gz AVNITULCDATLEL-UUYOSTAYSA-N -2 1 537.981 5.629 40 0 KKABML COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)cc(I)c3[O-])C(=O)[O-])o2)c1 ZINC000408633784 572290573 /nfs/dbraw/zinc/29/05/73/572290573.db2.gz PJBVRWLWJFANPH-UUASQNMZSA-N -2 1 605.204 5.044 40 0 KKABML COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(I)cc(I)c2[O-])C(=O)[O-])o1 ZINC000408634273 572291200 /nfs/dbraw/zinc/29/12/00/572291200.db2.gz SZMDINSYVYHLJK-RZNTYIFUSA-N -2 1 656.623 5.531 40 0 KKABML O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)c1ccc(Br)s1 ZINC000409114402 1072380929 /nfs/dbraw/zinc/38/09/29/1072380929.db2.gz JKNXTJLTEHUPAP-UHFFFAOYSA-N -2 1 541.392 5.131 40 0 KKABML Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccccc3C(=O)[O-])o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409370756 1072651801 /nfs/dbraw/zinc/65/18/01/1072651801.db2.gz DESXUQYBSQRKSS-UHFFFAOYSA-N -2 1 546.583 6.633 40 0 KKABML O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000100092053 554212187 /nfs/dbraw/zinc/21/21/87/554212187.db2.gz ZMDQZXJCBFINNI-UHFFFAOYSA-N -2 1 548.067 5.255 40 0 KKABML CC(C)c1cccc(C(C)C)c1NC(=O)C([O-])=CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000100360960 554344446 /nfs/dbraw/zinc/34/44/46/554344446.db2.gz DJDZPJCHQJIERW-SANMLTNESA-N -2 1 539.628 6.434 40 0 KKABML CCN(CC)c1ccc(C(c2c(C)[n-]n(-c3ccc(Cl)c(C(=O)[O-])c3)c2=O)c2c(C)[nH]n(-c3ccc(Cl)c(C(=O)[O-])c3)c2=O)c(OC)c1 ZINC000150399632 571477712 /nfs/dbraw/zinc/47/77/12/571477712.db2.gz MQINUAGKDQSXAY-FQLXRVMXSA-N -3 1 694.572 6.406 40 0 KKABML CCn1c(S/C(=C\c2cc(I)cc(I)c2[O-])C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631707 572287834 /nfs/dbraw/zinc/28/78/34/572287834.db2.gz ATLSRYAARKIHPU-NVNXTCNLSA-N -2 1 653.667 5.751 40 0 KKABML O=C([O-])C(=Cc1cc(Cl)cc(I)c1[O-])Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408631740 572287952 /nfs/dbraw/zinc/28/79/52/572287952.db2.gz BKWZRLXABLPUDN-MLPAPPSSSA-N -2 1 534.162 5.307 40 0 KKABML COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(-c3cccc(C(=O)[O-])c3C)o2)C(=O)[O-])n1 ZINC000408633338 572290032 /nfs/dbraw/zinc/29/00/32/572290032.db2.gz XTXNVDAWSPAAAQ-JAIQZWGSSA-N -2 1 511.943 5.618 40 0 KKABML CCn1c(S/C(=C\c2cc(Cl)cc(I)c2[O-])C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633481 572290177 /nfs/dbraw/zinc/29/01/77/572290177.db2.gz NHCBXPSBXHBUMJ-NVNXTCNLSA-N -2 1 562.216 5.800 40 0 KKABML CCn1c(S/C(=C\c2cc(Cl)cc(I)c2[O-])C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634468 572291489 /nfs/dbraw/zinc/29/14/89/572291489.db2.gz UYTDZOMYHYGRNI-IUXPMGMMSA-N -2 1 587.823 5.164 40 0 KKABML Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc5ccccc54)cc3)ccc2Cl)c1 ZINC000409411957 1072790988 /nfs/dbraw/zinc/79/09/88/1072790988.db2.gz OJTNZTDQCBMCKF-UHFFFAOYSA-N -2 1 620.152 6.964 40 0 KKABML Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3)ccc2Cl)c1C ZINC000409407851 1072818662 /nfs/dbraw/zinc/81/86/62/1072818662.db2.gz AJQJQSDHJVQJFF-UHFFFAOYSA-N -2 1 598.146 6.428 40 0 KKABML CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc1)[C@@H]2C(=O)[O-] ZINC000020161404 553600700 /nfs/dbraw/zinc/60/07/00/553600700.db2.gz KRTOWQRBZPPUDW-NPDDRXJXSA-N -2 1 523.438 5.426 40 0 KKABML O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000105461395 571404961 /nfs/dbraw/zinc/40/49/61/571404961.db2.gz VLLLHJDVFQYWCS-UHFFFAOYSA-N -2 1 542.038 5.194 40 0 KKABML S=C([N-]CC[N-]C(=S)SCc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)SCc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl ZINC000150369243 571465466 /nfs/dbraw/zinc/46/54/66/571465466.db2.gz FGVQQNNQVYJBTA-UHFFFAOYSA-N -2 1 737.090 11.136 40 0 KKABML Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(Cl)cc(Cl)c4)cc3)ccc2Cl)c1 ZINC000408547909 572227405 /nfs/dbraw/zinc/22/74/05/572227405.db2.gz OMEAVKPCPANVPG-UHFFFAOYSA-N -2 1 624.955 6.809 40 0 KKABML COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)[N-]c4cccc(C)c4)c3)cc2)c1 ZINC000408549045 572230730 /nfs/dbraw/zinc/23/07/30/572230730.db2.gz WCNCRSZPJDHBFP-UHFFFAOYSA-N -2 1 595.699 5.175 40 0 KKABML O=S(=O)([N-]c1cccc2ccccc21)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000409178961 1070594710 /nfs/dbraw/zinc/59/47/10/1070594710.db2.gz LIKYSDKULAQIMN-UHFFFAOYSA-N -2 1 507.420 5.748 40 0 KKABML COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc2)c(Cl)c1Cl ZINC000409148148 1072643917 /nfs/dbraw/zinc/64/39/17/1072643917.db2.gz XLEVPQXJLGMGLU-UHFFFAOYSA-N -2 1 556.276 5.910 40 0 KKABML Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccc(C(=O)[O-])cc3)o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409370757 1072651884 /nfs/dbraw/zinc/65/18/84/1072651884.db2.gz DRUGVPWJHSLPJP-UHFFFAOYSA-N -2 1 546.583 6.633 40 0 KKABML O=C([O-])C(=Cc1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408634562 195480905 /nfs/dbraw/zinc/48/09/05/195480905.db2.gz RRCLOGSMBYKVKF-ZDLGFXPLSA-N -2 1 502.335 5.955 40 0 KKABML C[C@@H]1N=C(Sc2cc(C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)c(O)c3ccccc23)N(c2ccccc2)N1 ZINC000059662783 554420532 /nfs/dbraw/zinc/42/05/32/554420532.db2.gz GJKPQKNHYCMGME-OAHLLOKOSA-N -2 1 542.573 5.013 40 0 KKABML COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)cc3Cl)cc2)c1 ZINC000059852694 554452435 /nfs/dbraw/zinc/45/24/35/554452435.db2.gz CVHYZPGVQGWDIU-UHFFFAOYSA-N -2 1 602.090 5.211 40 0 KKABML COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccc(C)cc4)cc3Cl)cc2)c1 ZINC000216320478 571594814 /nfs/dbraw/zinc/59/48/14/571594814.db2.gz GXLVYFDCBPTQRM-UHFFFAOYSA-N -2 1 616.117 5.520 40 0 KKABML COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C(=O)[O-])n1 ZINC000408630724 572286393 /nfs/dbraw/zinc/28/63/93/572286393.db2.gz CFRGVSZXPHSAHY-GRSHGNNSSA-N -2 1 532.361 5.963 40 0 KKABML COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C(=O)[O-])n1 ZINC000408632250 572288594 /nfs/dbraw/zinc/28/85/94/572288594.db2.gz PHQMEFNGBFGDBJ-GRSHGNNSSA-N -2 1 532.361 5.963 40 0 KKABML O=C([O-])C(=Cc1cc(Br)c([O-])c(Br)c1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408632696 572289099 /nfs/dbraw/zinc/28/90/99/572289099.db2.gz HATQKBVKNMANLW-QPEQYQDCSA-N -2 1 531.613 5.574 40 0 KKABML O=C([O-])C(=Cc1cc(I)cc(I)c1[O-])Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408634084 572290939 /nfs/dbraw/zinc/29/09/39/572290939.db2.gz OTDDTAPXKGZWFJ-MLPAPPSSSA-N -2 1 625.613 5.258 40 0 KKABML COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Cl)cc(I)c2[O-])C(=O)[O-])o1 ZINC000408634495 572291533 /nfs/dbraw/zinc/29/15/33/572291533.db2.gz VJIXFWNHGWRGMI-RZNTYIFUSA-N -2 1 565.172 5.580 40 0 KKABML O=C([O-])/C(=C/c1cc(I)cc(I)c1[O-])Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408635343 572292445 /nfs/dbraw/zinc/29/24/45/572292445.db2.gz ZPOWCHXWWBBGIA-MLPAPPSSSA-N -2 1 626.597 5.523 40 0 KKABML COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)c(Cl)c1Cl ZINC000409117576 1072446000 /nfs/dbraw/zinc/44/60/00/1072446000.db2.gz PHQHRVPHDIMYOD-UHFFFAOYSA-N -2 1 537.446 5.757 40 0 KKABML O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 ZINC000409407766 1072819637 /nfs/dbraw/zinc/81/96/37/1072819637.db2.gz HLKHWSAJIKAIRS-UHFFFAOYSA-N -2 1 542.038 5.194 40 0 KKABML C/C(=C\CC/C(C)=C/C[C@]1(O)C(=O)c2c(O)cc(C)c3c([O-])c(C)c(O)c(c32)C1=O)CC/C=C(\C)CC[C@H](O)C(C)(C)O ZINC000072320142 571360908 /nfs/dbraw/zinc/36/09/08/571360908.db2.gz KSZSKZKYKHSXLE-GNXDPCFTSA-N -2 1 594.745 6.385 40 0 biogenic,in-vitro KKABML Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(Cl)cc(Cl)c4)cc3)ccc2Cl)c1C ZINC000150434988 571495066 /nfs/dbraw/zinc/49/50/66/571495066.db2.gz PKBMSNGOEUCHGA-UHFFFAOYSA-N -2 1 638.982 7.118 40 0 KKABML COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)[O-])n1 ZINC000408631944 572288126 /nfs/dbraw/zinc/28/81/26/572288126.db2.gz NMGJIIVYBPMXRP-JJFYIABZSA-N -2 1 602.452 6.291 40 0 KKABML O=C([O-])/C(=C/c1cc(Br)cc(Br)c1[O-])Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408632007 572288307 /nfs/dbraw/zinc/28/83/07/572288307.db2.gz CMCOJASZRRPIIQ-MLPAPPSSSA-N -2 1 532.597 5.838 40 0 KKABML COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)cc(Br)c2[O-])C(=O)[O-])n[nH]1 ZINC000408632599 572288956 /nfs/dbraw/zinc/28/89/56/572288956.db2.gz RSGROPMRQMEGAT-RZNTYIFUSA-N -2 1 561.639 5.582 40 0 KKABML COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C(=O)[O-])n1 ZINC000408632883 572289414 /nfs/dbraw/zinc/28/94/14/572289414.db2.gz UPQLXKOQFLWFKC-JJFYIABZSA-N -2 1 616.877 6.391 40 0 KKABML O=C([O-])C(=Cc1cc(Br)cc(Br)c1[O-])Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408633225 572289972 /nfs/dbraw/zinc/28/99/72/572289972.db2.gz JCVHVVPSLODRCM-MLPAPPSSSA-N -2 1 531.613 5.574 40 0 KKABML COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)cc(Br)c3[O-])C(=O)[O-])o2)c1 ZINC000408634747 572291816 /nfs/dbraw/zinc/29/18/16/572291816.db2.gz XFGDZPZDBWSWSH-UUASQNMZSA-N -2 1 558.204 5.202 40 0 KKABML COc1cc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408635309 572292453 /nfs/dbraw/zinc/29/24/53/572292453.db2.gz YZRATVICRDMFEN-XKZIYDEJSA-N -2 1 537.981 5.629 40 0 KKABML O=C([O-])C(=Cc1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408635299 572292458 /nfs/dbraw/zinc/29/24/58/572292458.db2.gz YUINLICBJJPVOI-ZDLGFXPLSA-N -2 1 502.335 5.955 40 0 KKABML CC(=O)C(=NNc1cc(S(=O)(=O)[O-])c(-c2cc(C)c(N=N[C@H](C(C)=O)C(=O)Nc3ccccc3)cc2S(=O)(=O)[O-])cc1C)C(=O)Nc1ccccc1 ZINC000095832024 1069688389 /nfs/dbraw/zinc/68/83/89/1069688389.db2.gz ZXMBRABNRTUDRI-CMMFWBQSSA-N -2 1 748.796 5.824 40 0 KKABML CC(=O)C(=NNc1cc(S(=O)(=O)[O-])c(-c2cc(C)c(N=N[C@@H](C(C)=O)C(=O)Nc3ccccc3)cc2S(=O)(=O)[O-])cc1C)C(=O)Nc1ccccc1 ZINC000095832024 1069688392 /nfs/dbraw/zinc/68/83/92/1069688392.db2.gz ZXMBRABNRTUDRI-CMMFWBQSSA-N -2 1 748.796 5.824 40 0 KKABML Cc1cccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3cccc(C)c3C)c3cccc4c3c2NC4=O)c1C ZINC000102576792 554971827 /nfs/dbraw/zinc/97/18/27/554971827.db2.gz HPHFPZBNEUGMOK-UHFFFAOYSA-N -2 1 535.647 5.241 40 0 KKABML Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3)ccc2Cl)c1 ZINC000106358889 571412184 /nfs/dbraw/zinc/41/21/84/571412184.db2.gz DNNUFNFQDSZZFG-UHFFFAOYSA-N -2 1 584.119 6.119 40 0 KKABML CCn1c(S/C(=C\c2cc(Br)cc(Br)c2[O-])C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631844 572288073 /nfs/dbraw/zinc/28/80/73/572288073.db2.gz GSVQBCUUKHHLBJ-IUXPMGMMSA-N -2 1 585.274 5.431 40 0 KKABML O=C([O-])C(=Cc1ccc(-c2ccc(C(=O)[O-])c(Cl)c2)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408632974 572289562 /nfs/dbraw/zinc/28/95/62/572289562.db2.gz IJDPMONYCUGVBR-ZDLGFXPLSA-N -2 1 502.335 5.955 40 0 KKABML O=C([O-])/C(=C/c1cc(Br)cc(I)c1[O-])Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634988 572292044 /nfs/dbraw/zinc/29/20/44/572292044.db2.gz WDSOTZPPQKZZON-MLPAPPSSSA-N -2 1 579.597 5.681 40 0 KKABML COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Cl)c1OCC(=O)[O-] ZINC000409368948 1072661935 /nfs/dbraw/zinc/66/19/35/1072661935.db2.gz UIAQVLISADTJSI-UHFFFAOYSA-N -2 1 575.021 5.800 40 0 KKABML CN(Cc1cc(Br)c([O-])c(Br)c1)Cc1cc(Br)c([O-])c(Br)c1 ZINC000001681075 551688954 /nfs/dbraw/zinc/68/89/54/551688954.db2.gz ZDEVMXXKJZKJMR-UHFFFAOYSA-N -2 1 558.890 5.780 40 0 KKABML O=C([O-])c1cc(NC(=O)c2cc(Sc3c(F)c(F)c(F)c(F)c3F)c3ccccc3c2O)cc(C(=O)[O-])c1 ZINC000100988511 554549109 /nfs/dbraw/zinc/54/91/09/554549109.db2.gz PEBZMEIBNGDWPF-UHFFFAOYSA-N -2 1 549.429 6.041 40 0 KKABML C/C(=C\CC/C(C)=C/C[C@@]1(O)C(=O)c2c(O)cc(C)c3c([O-])c(C)c(O)c(c32)C1=O)CC/C=C(\C)CC[C@H](O)C(C)(C)O ZINC000072320143 571360912 /nfs/dbraw/zinc/36/09/12/571360912.db2.gz KSZSKZKYKHSXLE-HNEZQIKASA-N -2 1 594.745 6.385 40 0 biogenic,in-vitro KKABML COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C(=O)[O-])n1 ZINC000408631793 572288056 /nfs/dbraw/zinc/28/80/56/572288056.db2.gz LNUPWXIIGXRJOX-JAIQZWGSSA-N -2 1 511.943 5.618 40 0 KKABML CCn1c(S/C(=C\c2cc(Br)cc(I)c2[O-])C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634872 572291916 /nfs/dbraw/zinc/29/19/16/572291916.db2.gz XLZLNVBXJGVPPH-IUXPMGMMSA-N -2 1 632.274 5.273 40 0 KKABML O=C([O-])/C(=C/c1cc(Cl)cc(I)c1[O-])Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408635321 572292417 /nfs/dbraw/zinc/29/24/17/572292417.db2.gz ZFQHIXGZRLOPBH-MLPAPPSSSA-N -2 1 535.146 5.571 40 0 KKABML CCCC(=O)c1c(O)c(Cc2c([O-])c(C(=O)[C@H](C)CC)c(O)c(Cc3c(O)c(C)c(OC)c(C(=O)CCC)c3O)c2O)c([O-])c(C)c1OC ZINC000085487125 1071129620 /nfs/dbraw/zinc/12/96/20/1071129620.db2.gz BVLHMPZMQVWDGX-MRXNPFEDSA-N -2 1 682.763 6.636 40 0 biogenic,in-vitro KKABML Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3)ccc2Cl)c1 ZINC000409408136 1072816989 /nfs/dbraw/zinc/81/69/89/1072816989.db2.gz IUDKFRIPLUGTMA-UHFFFAOYSA-N -2 1 618.564 6.773 40 0 KKABML Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)c(Cl)c4)cc3)ccc2Cl)c1C ZINC000106614380 571413181 /nfs/dbraw/zinc/41/31/81/571413181.db2.gz YEYBQXBJZRTHDG-UHFFFAOYSA-N -2 1 618.564 6.773 40 0 KKABML CCN(CC)c1ccc(C(c2c(C)[n-]n(-c3ccc(Cl)c(C(=O)[O-])c3)c2=O)c2c(C)[nH]n(-c3ccc(Cl)c(C(=O)[O-])c3)c2=O)c(OC)c1 ZINC000150399624 571477602 /nfs/dbraw/zinc/47/76/02/571477602.db2.gz MQINUAGKDQSXAY-VMPREFPWSA-N -3 1 694.572 6.406 40 0 KKABML Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000409369265 1072660297 /nfs/dbraw/zinc/66/02/97/1072660297.db2.gz JHTQMSJDAHWMSB-UHFFFAOYSA-N -2 1 510.550 5.138 40 0 KKABML Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc2)ccc1Cl ZINC000409412004 1072791174 /nfs/dbraw/zinc/79/11/74/1072791174.db2.gz PLBGEXPGLPMSAJ-UHFFFAOYSA-N -2 1 624.955 6.809 40 0 KKABML Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc5ccccc54)cc3)ccc2C)c1 ZINC000409408346 1072816285 /nfs/dbraw/zinc/81/62/85/1072816285.db2.gz BYORCSLZBZLVSX-UHFFFAOYSA-N -2 1 599.734 6.619 40 0 KKABML CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc1)[C@H]2C(=O)[O-] ZINC000035898165 554092002 /nfs/dbraw/zinc/09/20/02/554092002.db2.gz KRTOWQRBZPPUDW-KIZRIRGWSA-N -2 1 523.438 5.426 40 0 KKABML Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000100092906 554213546 /nfs/dbraw/zinc/21/35/46/554213546.db2.gz LHVUSXLKJLEZAX-UHFFFAOYSA-N -2 1 562.094 5.564 40 0 KKABML COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)cc1[N-]S(C)(=O)=O ZINC000225492798 571863070 /nfs/dbraw/zinc/86/30/70/571863070.db2.gz KKWOBIVHRNNIHE-RPBOFIJWSA-N -2 1 599.090 5.250 40 0 KKABML COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C(=O)[O-])n1 ZINC000408632852 572289396 /nfs/dbraw/zinc/28/93/96/572289396.db2.gz UGBJTANXFPTGRP-UUASQNMZSA-N -2 1 530.773 5.122 40 0 KKABML CCn1c(S/C(=C\c2cc(Br)cc(Br)c2[O-])C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633387 572290073 /nfs/dbraw/zinc/29/00/73/572290073.db2.gz KGBZUHNEFCQAJR-NVNXTCNLSA-N -2 1 559.667 6.067 40 0 KKABML O=C([O-])C(=Cc1ccc(OCc2cccc(C(=O)[O-])c2)cc1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408633689 572290450 /nfs/dbraw/zinc/29/04/50/572290450.db2.gz LNRBKYHNNLIAPP-BKUYFWCQSA-N -2 1 507.955 5.620 40 0 KKABML COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)[O-])n1 ZINC000408634288 572291226 /nfs/dbraw/zinc/29/12/26/572291226.db2.gz TXNRMZUSEUZQPD-GRSHGNNSSA-N -2 1 532.361 5.963 40 0 KKABML O=C([O-])C(=Cc1cc(Br)c([O-])c(I)c1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408635017 572292091 /nfs/dbraw/zinc/29/20/91/572292091.db2.gz WNXNIFYVXDVXID-QPEQYQDCSA-N -2 1 578.613 5.416 40 0 KKABML