smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2ccc(C(=O)OC(C)C)cc2)o1)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000108423067 1069717542 /nfs/dbraw/zinc/71/75/42/1069717542.db2.gz VQQJJHOJIIDOTQ-UHFFFAOYSA-N 0 2 588.664 7.091 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cc(Cl)cc(Br)c1O ZINC000108423156 1069718396 /nfs/dbraw/zinc/71/83/96/1069718396.db2.gz HMIJORFPVLFJDF-UHFFFAOYSA-N 0 2 565.855 6.388 40 0 KKABLN CC(=O)c1ccc(-c2ccc(C(c3c(C)[nH]n(-c4ccccc4)c3=O)c3c(C)[nH]n(-c4ccccc4)c3=O)o2)cc1 ZINC000108423134 1069718647 /nfs/dbraw/zinc/71/86/47/1069718647.db2.gz GPHOGJKTQGPHFB-UHFFFAOYSA-N 0 2 544.611 6.729 40 0 KKABLN CCOc1ccc2ccccc2c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000108423336 1069720057 /nfs/dbraw/zinc/72/00/57/1069720057.db2.gz QWKNFHSJVNPSJA-UHFFFAOYSA-N 0 2 530.628 6.818 40 0 KKABLN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCCc1ccccc1 ZINC000108423309 1069720139 /nfs/dbraw/zinc/72/01/39/1069720139.db2.gz PCLWVLCIEZAFMK-UHFFFAOYSA-N 0 2 586.692 6.896 40 0 KKABLN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(Br)c1O ZINC000108423416 1069721355 /nfs/dbraw/zinc/72/13/55/1069721355.db2.gz BMDPULQMHMDAJO-UHFFFAOYSA-N 0 2 575.463 6.133 40 0 KKABLN COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccc(OC)c(Br)c3)sc1C2 ZINC000409054375 1070475091 /nfs/dbraw/zinc/47/50/91/1070475091.db2.gz VGJSSCXXEZIKJA-UHFFFAOYSA-N 0 2 510.207 5.509 40 0 KKABLN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc43)cc2)ccc1Cl ZINC000409411348 1070921182 /nfs/dbraw/zinc/92/11/82/1070921182.db2.gz GRHORYAVWXYIRD-UHFFFAOYSA-N 0 2 606.125 6.656 40 0 KKABLN CCCCCO[C@H]1C=CC=C[C@@H]1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408737136 1070951175 /nfs/dbraw/zinc/95/11/75/1070951175.db2.gz KUNYLSCIUKBRKB-SVBPBHIXSA-N 0 2 524.665 6.536 40 0 KKABLN CCCCO[C@H]1C=CC=C[C@@H]1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408736886 1070951319 /nfs/dbraw/zinc/95/13/19/1070951319.db2.gz BMUKYULUWDZTLS-UIOOFZCWSA-N 0 2 510.638 6.145 40 0 KKABLN CCCc1nc2sc(C)c(C)c2c(NC2CC[NH+](Cc3cccc(OCC[NH+]4CCOCC4)c3)CC2)n1 ZINC000585294777 1071043344 /nfs/dbraw/zinc/04/33/44/1071043344.db2.gz KDRUBDPOPKDAKU-UHFFFAOYSA-N 0 2 523.747 5.048 40 0 KKABLN CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(Br)c(O)c(Br)c4)c(=O)n32)cc1 ZINC000408920877 1071099544 /nfs/dbraw/zinc/09/95/44/1071099544.db2.gz LIYZIUMUFAZMTB-RZXXJPOTSA-N 0 2 638.403 5.139 40 0 KKABLN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(SC)c(C(=O)N4CCCCCC4)c3)cc2)c1 ZINC000408714570 1071476042 /nfs/dbraw/zinc/47/60/42/1071476042.db2.gz FRANPWOFYFFQJQ-UHFFFAOYSA-N 0 2 619.787 5.044 40 0 KKABLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000408993810 1071562235 /nfs/dbraw/zinc/56/22/35/1071562235.db2.gz GCHLHTGXMIXNPY-MZANGIHLSA-N 0 2 682.434 6.290 40 0 KKABLN O=c1[nH]c(-c2cc(I)c(O)c(I)c2)nc2sc3c(c21)CCCCC3 ZINC000408993192 1071568257 /nfs/dbraw/zinc/56/82/57/1071568257.db2.gz VQCIYQVNCAXFFH-UHFFFAOYSA-N 0 2 564.186 5.248 40 0 KKABLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000408734012 1071569589 /nfs/dbraw/zinc/56/95/89/1071569589.db2.gz UVETZRZFBXQLRF-WNOXZJQASA-N 0 2 713.231 6.596 40 0 KKABLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000408755547 1071643214 /nfs/dbraw/zinc/64/32/14/1071643214.db2.gz VOHUEWGKWYGZQA-ARLGEPFESA-N 0 2 700.405 5.183 40 0 KKABLN CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(Br)c(O)c(Br)c3)sc2=N1 ZINC000409046028 1071837256 /nfs/dbraw/zinc/83/72/56/1071837256.db2.gz QXSDBICCQDVIEC-JGZDWKDESA-N 0 2 670.807 5.471 40 0 KKABLN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409104285 1072356521 /nfs/dbraw/zinc/35/65/21/1072356521.db2.gz CHCAWUAPKNOEHX-RJFKIUDMSA-N 0 2 685.438 5.496 40 0 KKABLN COC(=O)COc1ccc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409374180 1072639209 /nfs/dbraw/zinc/63/92/09/1072639209.db2.gz YGIKSUOCGQOEBP-UHFFFAOYSA-N 0 2 524.577 5.227 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Cl)c1O ZINC000409372031 1072647816 /nfs/dbraw/zinc/64/78/16/1072647816.db2.gz KXQCNBJCIKPTHG-UHFFFAOYSA-N 0 2 516.985 6.043 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000409370696 1072652908 /nfs/dbraw/zinc/65/29/08/1072652908.db2.gz DHWQCYWORZNIDG-UHFFFAOYSA-N 0 2 621.137 8.306 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(I)c1OC ZINC000409369590 1072657518 /nfs/dbraw/zinc/65/75/18/1072657518.db2.gz QEXPCYHIGATSHZ-UHFFFAOYSA-N 0 2 622.463 6.297 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)ccc1OCc1ccc(Br)cc1 ZINC000409369576 1072658526 /nfs/dbraw/zinc/65/85/26/1072658526.db2.gz POKAEMPPSFHSCH-UHFFFAOYSA-N 0 2 665.588 8.415 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(I)c1OCc1ccccc1Cl ZINC000409369187 1072659807 /nfs/dbraw/zinc/65/98/07/1072659807.db2.gz HDFNFNGMHWBORD-UHFFFAOYSA-N 0 2 747.033 8.911 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000409369011 1072660344 /nfs/dbraw/zinc/66/03/44/1072660344.db2.gz XBMGGQGJXGQPGC-UHFFFAOYSA-N 0 2 641.555 8.569 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000409368440 1072664319 /nfs/dbraw/zinc/66/43/19/1072664319.db2.gz VUPRSIOAGUEVAT-UHFFFAOYSA-N 0 2 607.110 7.916 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000409368041 1072666552 /nfs/dbraw/zinc/66/65/52/1072666552.db2.gz QMCGLEVZYGDNPY-UHFFFAOYSA-N 0 2 781.478 9.564 40 0 KKABLN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2Cl)cc1C ZINC000409410244 1072805887 /nfs/dbraw/zinc/80/58/87/1072805887.db2.gz LRMHMLJTLGYETE-UHFFFAOYSA-N 0 2 577.109 5.267 40 0 KKABLN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000409409433 1072811599 /nfs/dbraw/zinc/81/15/99/1072811599.db2.gz OYGQAYQTMKHAJN-UHFFFAOYSA-N 0 2 565.673 5.166 40 0 KKABLN CCOC(=O)c1c(C)[nH]c2c1c1c(O)c3c(O)c(C)c4c(c23)C(=O)[C@](C)(O4)OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)N1 ZINC001260493780 1072918357 /nfs/dbraw/zinc/91/83/57/1072918357.db2.gz QHJZCLDQJWBCOB-ZRQAJHGPSA-N 0 2 806.906 6.015 40 0 KKABLN CCCCc1[nH+]c2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000011687040 553340291 /nfs/dbraw/zinc/34/02/91/553340291.db2.gz OLQFKFSAJNUOPT-UHFFFAOYSA-N 0 2 524.665 7.247 40 0 KKABLN Cc1c(C)c2c(c(C)c1Oc1coc3cc(O)ccc3c1=O)CC[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000071382566 553635361 /nfs/dbraw/zinc/63/53/61/553635361.db2.gz BNDJSXGDRHCEBG-ORBDNJKZSA-N 0 2 590.845 10.739 40 0 KKABLN Cc1ccc(C(c2ccccc2)(c2ccccc2)n2c[nH+]c(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)[O-])c2)cc1 ZINC000071788128 553637769 /nfs/dbraw/zinc/63/77/69/553637769.db2.gz MNOCIIYDYLYWEU-KXQOOQHDSA-N 0 2 633.748 7.566 40 0 KKABLN CCOC(=O)c1c2c(sc1NC(=S)N1CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)C[C@H]1C)CCCC2 ZINC000098008257 554066938 /nfs/dbraw/zinc/06/69/38/554066938.db2.gz FSIVELVPXYMASN-MRXNPFEDSA-N 0 2 642.775 5.207 40 0 KKABLN O=c1[nH]c2c(cccc2-c2ccccc2)c(O)c1[C@@H](c1ccc(F)cc1)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000100249979 554262046 /nfs/dbraw/zinc/26/20/46/554262046.db2.gz BFWHDZSPQLUGPV-SSEXGKCCSA-N 0 2 580.615 7.230 40 0 biogenic,in-vitro KKABLN CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc5ccccc5c4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000059691238 554425396 /nfs/dbraw/zinc/42/53/96/554425396.db2.gz CRFHZUCVJJIDJM-IHLOFXLRSA-N 0 2 606.704 6.203 40 0 KKABLN COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000059691206 554425544 /nfs/dbraw/zinc/42/55/44/554425544.db2.gz AHLVUUYQHIHCOK-NSOVKSMOSA-N 0 2 569.086 6.680 40 0 KKABLN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3Cl)cc2)c(OC)c1 ZINC000059923800 554473999 /nfs/dbraw/zinc/47/39/99/554473999.db2.gz URXPCNTYYGDREV-UHFFFAOYSA-N 0 2 602.090 5.211 40 0 KKABLN COc1ccc([C@H](CC(C)C)NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 ZINC000060028274 554491772 /nfs/dbraw/zinc/49/17/72/554491772.db2.gz ZRSFPTZDXWXVGX-PMERELPUSA-N 0 2 542.701 6.608 40 0 KKABLN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1ccc(Cl)cc1Cl ZINC000100931085 554527609 /nfs/dbraw/zinc/52/76/09/554527609.db2.gz TYRAZIYVFCEZQR-VSGBNLITSA-N 0 2 561.513 7.388 40 0 KKABLN Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000101037237 554566492 /nfs/dbraw/zinc/56/64/92/554566492.db2.gz RGDIQBNFVQKBGD-UHFFFAOYSA-N 0 2 592.728 5.143 40 0 KKABLN Cc1cc(Cl)c(Cl)cc1S(=O)(=O)Nc1cccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2C)n1 ZINC000101454127 554776256 /nfs/dbraw/zinc/77/62/56/554776256.db2.gz GAZQOYMTSOIRKY-UHFFFAOYSA-N 0 2 555.292 5.914 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1OCC(=O)Nc1ccccc1 ZINC000101572107 554798136 /nfs/dbraw/zinc/79/81/36/554798136.db2.gz YAQLPYIVASWZRC-MGBGTMOVSA-N 0 2 585.664 5.871 40 0 KKABLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(-c4ccccc4)c4ccccc4n3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000101579365 554799799 /nfs/dbraw/zinc/79/97/99/554799799.db2.gz YFSPOXZHGSGEBI-XGLKJEJJSA-N 0 2 561.663 5.022 40 0 KKABLN Cc1ccc(-n2[nH]c(-c3ccccc3)c(C(c3ccco3)c3c(-c4ccccc4)[nH]n(-c4ccc(C)cc4)c3=O)c2=O)cc1 ZINC000101620262 554808792 /nfs/dbraw/zinc/80/87/92/554808792.db2.gz LBJBFNQPBLWWFG-HKBQPEDESA-N 0 2 578.672 7.781 40 0 KKABLN CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)C(=C(O)c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000102982206 555188439 /nfs/dbraw/zinc/18/84/39/555188439.db2.gz MIADHZXPFCQCKV-IUDBTDONSA-N 0 2 533.624 7.005 40 0 KKABLN COc1ccc(C(=O)[C@H]2C(=C(O)c3cccc(OC)c3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N23)cc1 ZINC000103525657 555428393 /nfs/dbraw/zinc/42/83/93/555428393.db2.gz PPUSSIGHBALZGZ-FJLMOIIKSA-N 0 2 570.645 5.950 40 0 KKABLN COc1cccc(C(=O)[C@H]2C(=C(O)c3ccncc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)c1 ZINC000103531998 555432271 /nfs/dbraw/zinc/43/22/71/555432271.db2.gz KSEFCHOPRDBGJY-YQQRZDPSSA-N 0 2 541.607 5.336 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(OCc2ccccc2)ccc2ccccc21 ZINC000103721236 555465013 /nfs/dbraw/zinc/46/50/13/555465013.db2.gz UZQYUNISBHTAIE-UHFFFAOYSA-N 0 2 592.699 7.998 40 0 KKABLN COc1ccc(Br)cc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000103721208 555465124 /nfs/dbraw/zinc/46/51/24/555465124.db2.gz QTSVVYVPAOMBDW-UHFFFAOYSA-N 0 2 545.437 6.037 40 0 KKABLN O=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1C(c1ccccn1)c1c(=O)[nH]c(=S)n(-c2ccc(Cl)cc2)c1O ZINC000103770692 555474801 /nfs/dbraw/zinc/47/48/01/555474801.db2.gz OHDJLPDUOVABSD-UHFFFAOYSA-N 0 2 598.493 5.397 40 0 KKABLN O=c1[nH]c2c(cccc2-c2ccccc2)c(O)c1[C@@H](c1cccc(Br)c1)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000150343506 565201046 /nfs/dbraw/zinc/20/10/46/565201046.db2.gz DFWXIEXTXIJSGM-SSEXGKCCSA-N 0 2 641.521 7.853 40 0 biogenic,in-vitro KKABLN O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000105568124 571407559 /nfs/dbraw/zinc/40/75/59/571407559.db2.gz JIJCYIXVMISOJA-UHFFFAOYSA-N 0 2 620.734 5.570 40 0 KKABLN COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl ZINC000106118707 571411332 /nfs/dbraw/zinc/41/13/32/571411332.db2.gz BUPCOIYLYSFNSP-UHFFFAOYSA-N 0 2 515.978 5.429 40 0 KKABLN O=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1cccc2c(Br)cccc12 ZINC000106118703 571411357 /nfs/dbraw/zinc/41/13/57/571411357.db2.gz XFUSKCQEEYLUFL-UHFFFAOYSA-N 0 2 564.848 6.183 40 0 KKABLN O=C([O-])[C@H]1CCCN1C(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000150382722 571467450 /nfs/dbraw/zinc/46/74/50/571467450.db2.gz BLDQRSJYJVHQPA-ACEXITHZSA-N 0 2 702.920 8.738 40 0 KKABLN O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000150382932 571467457 /nfs/dbraw/zinc/46/74/57/571467457.db2.gz JDMAUSJFVWZWOD-ZYBCLOSLSA-N 0 2 768.979 9.180 40 0 KKABLN C[C@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383307 571467702 /nfs/dbraw/zinc/46/77/02/571467702.db2.gz STRALUBHIWMABJ-QQLMSYFVSA-N 0 2 676.882 8.251 40 0 KKABLN O=C(O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)O[C@H]1n1nc(SCc2ccccc2)c(=O)[nH]c1=O)c1ccccc1 ZINC000150403535 571478744 /nfs/dbraw/zinc/47/87/44/571478744.db2.gz VQSGLSABUUXIKO-OOSFPBDASA-N 0 2 807.774 6.855 40 0 KKABLN Nc1ccc(S(=O)(=O)Nc2nc(/C=C/c3ccccc3)cc(-c3cc(/C=C\c4ccccc4)nc(NS(=O)(=O)c4ccc(N)cc4)n3)n2)cc1 ZINC000150406209 571479635 /nfs/dbraw/zinc/47/96/35/571479635.db2.gz FVYLIPJYKCSQBU-MJZABRMRSA-N 0 2 702.822 6.040 40 0 KKABLN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4C)c3)cc2)c1 ZINC000150435890 571495986 /nfs/dbraw/zinc/49/59/86/571495986.db2.gz PEBSBYQLBZUCNJ-UHFFFAOYSA-N 0 2 630.144 5.828 40 0 KKABLN COc1cc(C(c2c(=O)n(-c3ccccc3Cl)[nH]c2-c2ccccc2)c2c(=O)n(-c3ccccc3Cl)[nH]c2-c2ccccc2)cc(Br)c1OCC(=O)Nc1ccccc1 ZINC000150522909 571520164 /nfs/dbraw/zinc/52/01/64/571520164.db2.gz CPTLREDSUBAXQY-KDXMTYKHSA-N 0 2 887.618 10.667 40 0 KKABLN Oc1c(Br)cc(C2(c3cc(Br)c(O)c(Br)c3)c3ccccc3-c3ccccc32)cc1Br ZINC000162207760 571532390 /nfs/dbraw/zinc/53/23/90/571532390.db2.gz VYTXKAABSCYYEU-UHFFFAOYSA-N 0 2 666.001 8.511 40 0 KKABLN CC(C)CSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)s1 ZINC000225808624 572073584 /nfs/dbraw/zinc/07/35/84/572073584.db2.gz ITVSMOSWLJZXHX-UHFFFAOYSA-N 0 2 527.118 5.165 40 0 KKABLN CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1c(Br)cc(Br)c([O-])c1Br ZINC000261362148 572104166 /nfs/dbraw/zinc/10/41/66/572104166.db2.gz GNAZCXMJHVZAQC-MRXNPFEDSA-O 0 2 590.115 5.214 40 0 KKABLN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4)c3)cc2)c(OC)c1 ZINC000408542766 572211206 /nfs/dbraw/zinc/21/12/06/572211206.db2.gz AIVVXSSLHUOTSC-UHFFFAOYSA-N 0 2 616.117 5.520 40 0 KKABLN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cc(C)ccc4C)c3)cc2)c(OC)c1 ZINC000408549049 572231053 /nfs/dbraw/zinc/23/10/53/572231053.db2.gz WDLOFQZHEMQNPM-UHFFFAOYSA-N 0 2 630.144 5.828 40 0 KKABLN O=c1c(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2ccc(O)cc2)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000247856159 572246534 /nfs/dbraw/zinc/24/65/34/572246534.db2.gz JUSWRGOHBMWWSN-MAGSOHPQSA-N 0 2 576.656 6.610 40 0 KKABLN O=c1c(C(c2cccs2)c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000248074563 572253089 /nfs/dbraw/zinc/25/30/89/572253089.db2.gz ZFWTWGGDGOPAKF-QJGJMKAOSA-N 0 2 566.686 6.966 40 0 KKABLN COc1ccc(-c2cc(O)c3c(=O)cc(O)cc-3o2)cc1-c1c(=O)cc(O)c2c(O)cc(-c3ccc(O)cc3)oc1-2 ZINC000003979028 574410876 /nfs/dbraw/zinc/41/08/76/574410876.db2.gz IWEIJEPIYMAGTH-UHFFFAOYSA-N 0 2 552.491 5.437 40 0 endogenous,in-man KKABLN CCCOC(=O)c1cc(-c2ccc(C(c3c(C)[nH]n(-c4ccccc4)c3=O)c3c(C)[nH]n(-c4ccccc4)c3=O)o2)ccc1Cl ZINC000108423099 1069717653 /nfs/dbraw/zinc/71/76/53/1069717653.db2.gz ZDBAGOQLULYKFJ-UHFFFAOYSA-N 0 2 623.109 7.746 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc(I)c1 ZINC000108423158 1069718339 /nfs/dbraw/zinc/71/83/39/1069718339.db2.gz IPIRVIQUQYNYMY-UHFFFAOYSA-N 0 2 562.411 5.871 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(O)ccc2ccccc21 ZINC000108423149 1069718661 /nfs/dbraw/zinc/71/86/61/1069718661.db2.gz GNXRLYLAGCAXII-UHFFFAOYSA-N 0 2 502.574 6.125 40 0 KKABLN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCC(C)C ZINC000108423273 1069719071 /nfs/dbraw/zinc/71/90/71/1069719071.db2.gz ZDWSSMGMJVMXJT-UHFFFAOYSA-N 0 2 552.675 6.700 40 0 KKABLN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(=O)c1cccs1 ZINC000108423291 1069720363 /nfs/dbraw/zinc/72/03/63/1069720363.db2.gz TZTABBMEIZBJKQ-UHFFFAOYSA-N 0 2 606.704 6.946 40 0 KKABLN COc1ccc(Cl)cc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000108423339 1069720379 /nfs/dbraw/zinc/72/03/79/1069720379.db2.gz VRRVXMULTYRYEI-UHFFFAOYSA-N 0 2 500.986 5.928 40 0 KKABLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1cccc2ccccc21 ZINC000409037702 1070441058 /nfs/dbraw/zinc/44/10/58/1070441058.db2.gz YMCKXGKIJGYLHZ-FJWZAKCXSA-N 0 2 628.342 5.182 40 0 KKABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 ZINC000409178601 1070594095 /nfs/dbraw/zinc/59/40/95/1070594095.db2.gz HBAWWGHVPASGGD-AREMUKBSSA-N 0 2 564.714 5.013 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc1 ZINC000409373207 1070895995 /nfs/dbraw/zinc/89/59/95/1070895995.db2.gz SGBREFOZECPWOV-UHFFFAOYSA-N 0 2 611.529 8.561 40 0 KKABLN O=C(CN1C(=O)S/C(=C\c2cc(Br)c(O)c(Br)c2)C1=O)Nc1ccc(I)cc1 ZINC000409268231 1071076258 /nfs/dbraw/zinc/07/62/58/1071076258.db2.gz ZXGDSXXAUIBSBR-AUWJEWJLSA-N 0 2 638.075 5.197 40 0 KKABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000408703335 1071445041 /nfs/dbraw/zinc/44/50/41/1071445041.db2.gz FFMOGHNBSKLLFM-RUZDIDTESA-N 0 2 585.132 5.624 40 0 KKABLN CCCCCCO[C@@H]1C=CC=C[C@@H]1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408736949 1071554606 /nfs/dbraw/zinc/55/46/06/1071554606.db2.gz FCAHGESHPRPTJC-WUFINQPMSA-N 0 2 538.692 6.926 40 0 KKABLN CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(Br)c(O)c(Br)c3)sc2=N1 ZINC000409046030 1071837016 /nfs/dbraw/zinc/83/70/16/1071837016.db2.gz QXSDBICCQDVIEC-WYWXSHKMSA-N 0 2 670.807 5.471 40 0 KKABLN CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(Br)c(O)c(Br)c3)sc2=N1 ZINC000409041999 1071874028 /nfs/dbraw/zinc/87/40/28/1071874028.db2.gz WUTRSBLYQLUZKA-JGZDWKDESA-N 0 2 715.258 5.580 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cccc(OCc3ccccc3)c2)cc1 ZINC000409373305 1072641907 /nfs/dbraw/zinc/64/19/07/1072641907.db2.gz UANPSXCUJAONPJ-UHFFFAOYSA-N 0 2 542.639 7.254 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cccc(Br)c2)cc1 ZINC000409372871 1072643987 /nfs/dbraw/zinc/64/39/87/1072643987.db2.gz PHDDKUWTVDBJLV-UHFFFAOYSA-N 0 2 515.411 6.438 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(I)c1OCC ZINC000409370883 1072652476 /nfs/dbraw/zinc/65/24/76/1072652476.db2.gz CUVMKRDUDYEPNX-UHFFFAOYSA-N 0 2 650.517 7.077 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(OCc3ccccc3)c(Br)c2)cc1 ZINC000409368328 1072665558 /nfs/dbraw/zinc/66/55/58/1072665558.db2.gz YIRQOQOFXOSFRX-UHFFFAOYSA-N 0 2 621.535 8.017 40 0 KKABLN CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)ccc1Cl ZINC000409162407 1072671612 /nfs/dbraw/zinc/67/16/12/1072671612.db2.gz DPEDJRNLESREKN-NVMNQCDNSA-N 0 2 557.839 5.984 40 0 KKABLN CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)ccc1Cl ZINC000409159751 1072687138 /nfs/dbraw/zinc/68/71/38/1072687138.db2.gz WZQWAEDIXRYXSU-IUXPMGMMSA-N 0 2 543.812 5.594 40 0 KKABLN Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C ZINC000409174449 1072721702 /nfs/dbraw/zinc/72/17/02/1072721702.db2.gz UDIZIUHITOCXDY-UHFFFAOYSA-N 0 2 591.136 5.048 40 0 KKABLN CCOC(=O)c1c(C)[nH]c2c1c1c(O)c3c(O)c(C)c4c(c23)C(=O)[C@](C)(O4)OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=CC=C(C)C(=O)N1 ZINC001260493778 1072918505 /nfs/dbraw/zinc/91/85/05/1072918505.db2.gz QHJZCLDQJWBCOB-HBPRLPMHSA-N 0 2 806.906 6.015 40 0 KKABLN Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NC2CC3CCC2C3)cc1)S(=O)(=O)c1ccccc1 ZINC000000853245 551550199 /nfs/dbraw/zinc/55/01/99/551550199.db2.gz HMAZHJBDGNFSCV-POGFHVCPSA-N 0 2 509.071 5.962 40 0 KKABLN O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)Nc1ccccc1C(F)(F)F ZINC000012112461 553351413 /nfs/dbraw/zinc/35/14/13/553351413.db2.gz MUCBPYWBCCUQTF-UHFFFAOYSA-N 0 2 517.554 5.659 40 0 KKABLN O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)Nc1ccccc1C(F)(F)F ZINC000012112461 553351415 /nfs/dbraw/zinc/35/14/15/553351415.db2.gz MUCBPYWBCCUQTF-UHFFFAOYSA-N 0 2 517.554 5.659 40 0 KKABLN Cc1cc2c(cc1C)-c1c(=S)n(-c3ccc(S(=O)(=O)Nc4nccs4)cc3)sc1C(C)(C)N2 ZINC000015087237 553527777 /nfs/dbraw/zinc/52/77/77/553527777.db2.gz DKKYWERSDXTDFL-UHFFFAOYSA-N 0 2 514.723 6.470 40 0 KKABLN COc1c(N2CCN(C(=S)Nc3sc(C(=O)OC(C)C)c(C)c3C(=O)OC(C)C)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000098008264 554067170 /nfs/dbraw/zinc/06/71/70/554067170.db2.gz OEGPODQORCQIAF-KRWDZBQOSA-N 0 2 702.827 5.590 40 0 KKABLN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000036619636 554226394 /nfs/dbraw/zinc/22/63/94/554226394.db2.gz RFBKPVJPZWIHKV-MUUNZHRXSA-N 0 2 527.577 5.419 40 0 KKABLN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)c4ccc5c(c4)CCCC5)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000036633763 554229841 /nfs/dbraw/zinc/22/98/41/554229841.db2.gz GXDPRJZOTARLLV-PXJZQJOASA-N 0 2 523.658 5.996 40 0 KKABLN Cc1ccc(C)c(C(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000036633837 554230092 /nfs/dbraw/zinc/23/00/92/554230092.db2.gz VJPYDPKQMAASON-AZGAKELHSA-N 0 2 502.039 6.379 40 0 KKABLN COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Cl)c(O)c(Br)c4)c(=O)n32)cc1 ZINC000100304699 554293076 /nfs/dbraw/zinc/29/30/76/554293076.db2.gz JWNIBSINWBDNOM-XPCGLTFESA-N 0 2 610.917 5.004 40 0 KKABLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1cc(I)ccc1Cl ZINC000100310903 554300561 /nfs/dbraw/zinc/30/05/61/554300561.db2.gz NBZJXOSIIADVFR-UHFFFAOYSA-N 0 2 531.369 5.428 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000100535434 554412006 /nfs/dbraw/zinc/41/20/06/554412006.db2.gz YKROLTSVPUWONV-NOZRDPDXSA-N 0 2 505.405 6.364 40 0 KKABLN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)ccc2Cl)c1C ZINC000060061082 554501938 /nfs/dbraw/zinc/50/19/38/554501938.db2.gz VWXYMXJDHPYZCJ-UHFFFAOYSA-N 0 2 571.080 5.206 40 0 KKABLN O=C(C[C@H]1SC(=O)NC1=O)Oc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000100971827 554544051 /nfs/dbraw/zinc/54/40/51/554544051.db2.gz MNRIVXVRXYGEBH-WHSBFGAESA-N 0 2 533.993 5.229 40 0 KKABLN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(F)cc2)c1=O)c1ccc(Cl)cc1Cl ZINC000101622837 554810334 /nfs/dbraw/zinc/81/03/34/554810334.db2.gz BCKSNOJYFXKLQR-ILBGXUMGSA-N 0 2 541.385 6.642 40 0 KKABLN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1Cl ZINC000102835918 555080011 /nfs/dbraw/zinc/08/00/11/555080011.db2.gz OHLKCWIXGUVFRA-VWLOTQADSA-N 0 2 539.850 6.814 40 0 KKABLN Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)C=C(O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000102967540 555180449 /nfs/dbraw/zinc/18/04/49/555180449.db2.gz BJEIQZSENBNLIJ-UHFFFAOYSA-N 0 2 575.477 7.059 40 0 KKABLN COc1cccc(C(=O)[C@H]2C(=C(O)c3ccncc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N23)c1 ZINC000103531995 555432277 /nfs/dbraw/zinc/43/22/77/555432277.db2.gz KSEFCHOPRDBGJY-IANDGLOUSA-N 0 2 541.607 5.336 40 0 KKABLN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4)c3)cc2)c1 ZINC000105916033 571409491 /nfs/dbraw/zinc/40/94/91/571409491.db2.gz DMVYKXNRVHEGJD-UHFFFAOYSA-N 0 2 602.090 5.211 40 0 KKABLN O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccc(-c2ccc(Br)cc2)o1 ZINC000106106337 571411296 /nfs/dbraw/zinc/41/12/96/571411296.db2.gz FHQDUXIGPJPLNI-UHFFFAOYSA-N 0 2 521.754 6.415 40 0 KKABLN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)ccc2Cl)cc1 ZINC000106138466 571411299 /nfs/dbraw/zinc/41/12/99/571411299.db2.gz KKHVIYJNRUCBMJ-FQEVSTJZSA-N 0 2 548.064 6.193 40 0 KKABLN O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 ZINC000106116936 571411362 /nfs/dbraw/zinc/41/13/62/571411362.db2.gz VQBNWRNZYUMVMU-HHHXNRCGSA-N 0 2 533.631 5.107 40 0 KKABLN Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000106134996 571411393 /nfs/dbraw/zinc/41/13/93/571411393.db2.gz UQEQRIVSCBRSPZ-UHFFFAOYSA-N 0 2 555.483 6.606 40 0 KKABLN COc1ccc(C(c2ccccc2)(c2ccccc2)n2c[nH+]c(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)[O-])c2)cc1 ZINC000150339635 571457571 /nfs/dbraw/zinc/45/75/71/571457571.db2.gz RWXYQHDPFNGLFW-KXQOOQHDSA-N 0 2 649.747 7.266 40 0 KKABLN Cc1[nH]n(-c2ccccc2Br)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2Br)c1=O)c1ccc(Br)cc1 ZINC000150347102 571460791 /nfs/dbraw/zinc/46/07/91/571460791.db2.gz MTQMJWOUZYTNMD-ZEQRLZLVSA-N 0 2 673.203 7.136 40 0 KKABLN Cc1[nH]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1c(C)[nH]n(-c2nc(-c3ccccc3O)cs2)c1=O)c1ccc(O)cc1 ZINC000150360592 571463744 /nfs/dbraw/zinc/46/37/44/571463744.db2.gz COXHWHBVKXTTJI-NSOVKSMOSA-N 0 2 650.742 6.212 40 0 KKABLN O=c1c(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2ccc(Cl)cc2Cl)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000150368298 571465419 /nfs/dbraw/zinc/46/54/19/571465419.db2.gz JXNHPZGUABBCRM-ACHIHNKUSA-N 0 2 629.547 8.751 40 0 KKABLN COC(=O)c1cc(C(=O)OC)c(CC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc1CC(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000150440918 571498198 /nfs/dbraw/zinc/49/81/98/571498198.db2.gz WGENXABGCZEFIT-UHFFFAOYSA-N 0 2 722.378 5.500 40 0 KKABLN CC(=O)c1cc(C(C)=O)c(CC(=O)C(=O)Nc2ccc(Cl)cc2Cl)nc1CC(=O)C(=O)Nc1ccc(Cl)cc1Cl ZINC000150440895 571498200 /nfs/dbraw/zinc/49/82/00/571498200.db2.gz BCXKXNMINBLKQO-UHFFFAOYSA-N 0 2 623.276 5.601 40 0 KKABLN O=C(CSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c43)C2=O)o1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000150444189 571499625 /nfs/dbraw/zinc/49/96/25/571499625.db2.gz HDHBAQLMLBFVER-UHFFFAOYSA-N 0 2 662.775 5.220 40 0 KKABLN CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3cc(Br)c(O)c(Br)c3)sc2=N1 ZINC000163466380 571535872 /nfs/dbraw/zinc/53/58/72/571535872.db2.gz JYKPEUJERRXPKW-YMSBRDKKSA-N 0 2 648.417 5.933 40 0 KKABLN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)ccc2Cl)c(C)c1 ZINC000216386335 571595539 /nfs/dbraw/zinc/59/55/39/571595539.db2.gz PNEBMRHZGVROQK-UHFFFAOYSA-N 0 2 571.080 5.206 40 0 KKABLN CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1c(Br)cc(Br)c([O-])c1Br ZINC000261364653 572107047 /nfs/dbraw/zinc/10/70/47/572107047.db2.gz MRUCKGDUOZLLKF-QGZVFWFLSA-O 0 2 604.142 5.604 40 0 KKABLN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(Cl)cc(Cl)c4)cc3)ccc2Cl)c1 ZINC000408543921 572214294 /nfs/dbraw/zinc/21/42/94/572214294.db2.gz GCAZEAMBIKMURH-UHFFFAOYSA-N 0 2 638.982 7.118 40 0 KKABLN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1ccc(Cl)cc1Cl ZINC000247886669 572248291 /nfs/dbraw/zinc/24/82/91/572248291.db2.gz TYRAZIYVFCEZQR-WLNZHLEZSA-N 0 2 561.513 7.388 40 0 KKABLN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCCc1ccccc1 ZINC000108423260 1069719017 /nfs/dbraw/zinc/71/90/17/1069719017.db2.gz UDHDPEFOMIPPOK-UHFFFAOYSA-N 0 2 600.719 7.286 40 0 KKABLN CCCC(=O)Oc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC ZINC000108423300 1069720279 /nfs/dbraw/zinc/72/02/79/1069720279.db2.gz CPRYMLBVKYEBPC-UHFFFAOYSA-N 0 2 552.631 5.980 40 0 KKABLN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Br)c(O)c(Br)c4)c(=O)n32)cc1 ZINC000409091718 1069776306 /nfs/dbraw/zinc/77/63/06/1069776306.db2.gz TZSXQGYPRBGWND-MGSPXPDISA-N 0 2 655.368 5.113 40 0 KKABLN Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1Cl ZINC000409026173 1070410300 /nfs/dbraw/zinc/41/03/00/1070410300.db2.gz HYYALADXIHKJGO-UHFFFAOYSA-N 0 2 505.832 5.557 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(I)c1OCc1ccc(Br)cc1 ZINC000409369052 1070892220 /nfs/dbraw/zinc/89/22/20/1070892220.db2.gz ZJUNGQDAVCSZKF-UHFFFAOYSA-N 0 2 777.457 8.630 40 0 KKABLN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc5ccccc54)cc3)ccc2Cl)c1C ZINC000409410299 1070919736 /nfs/dbraw/zinc/91/97/36/1070919736.db2.gz UXXPHVSYHNOMFS-UHFFFAOYSA-N 0 2 620.152 6.964 40 0 KKABLN O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1ccc(Br)c(Cl)c1 ZINC000409204917 1071073298 /nfs/dbraw/zinc/07/32/98/1071073298.db2.gz DHQPWNYHIGOCSF-RZNTYIFUSA-N 0 2 536.618 5.790 40 0 KKABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)sc2c1CCCC2 ZINC000408714900 1071474448 /nfs/dbraw/zinc/47/44/48/1071474448.db2.gz SFVZZQHTQFMZTN-UHFFFAOYSA-N 0 2 536.741 5.198 40 0 KKABLN CCCCCO[C@@H]1C=CC=C[C@@H]1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408737135 1071552640 /nfs/dbraw/zinc/55/26/40/1071552640.db2.gz KUNYLSCIUKBRKB-RRPNLBNLSA-N 0 2 524.665 6.536 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(I)c1OC ZINC000409373564 1072624222 /nfs/dbraw/zinc/62/42/22/1072624222.db2.gz VRMFVMKTSOJSQS-UHFFFAOYSA-N 0 2 636.490 6.687 40 0 KKABLN CCN(CC)c1ccc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409373583 1072624282 /nfs/dbraw/zinc/62/42/82/1072624282.db2.gz WCXHMSYBSCYEPN-UHFFFAOYSA-N 0 2 507.638 6.521 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc(I)o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409373321 1072642273 /nfs/dbraw/zinc/64/22/73/1072642273.db2.gz UHPORWNOFGJFLM-UHFFFAOYSA-N 0 2 552.372 5.873 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cc3c(cc2Cl)OCO3)cc1 ZINC000409373130 1072643016 /nfs/dbraw/zinc/64/30/16/1072643016.db2.gz QOEJSEKRJAQSSS-UHFFFAOYSA-N 0 2 514.969 6.057 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Br)c1O ZINC000409372323 1072646619 /nfs/dbraw/zinc/64/66/19/1072646619.db2.gz KQOFUIOMRBMEBK-UHFFFAOYSA-N 0 2 575.463 6.542 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)ccc1OCc1ccccc1Cl ZINC000409371251 1072650291 /nfs/dbraw/zinc/65/02/91/1072650291.db2.gz HGIVFZDZQHWICP-UHFFFAOYSA-N 0 2 607.110 7.916 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc(-c3ccc(C)c(Cl)c3)o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409370846 1072652421 /nfs/dbraw/zinc/65/24/21/1072652421.db2.gz DUXYSUTYCOJVFY-UHFFFAOYSA-N 0 2 551.046 7.897 40 0 KKABLN CCOc1ccc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1OCC ZINC000409368745 1072662573 /nfs/dbraw/zinc/66/25/73/1072662573.db2.gz KNVABJSAXMVAIJ-UHFFFAOYSA-N 0 2 524.621 6.472 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Br)c1OCC ZINC000409368552 1072664990 /nfs/dbraw/zinc/66/49/90/1072664990.db2.gz BNXWAOCAUQFWIX-UHFFFAOYSA-N 0 2 603.517 7.235 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc(-c3ccc(C)c(Br)c3)o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409367994 1072666712 /nfs/dbraw/zinc/66/67/12/1072666712.db2.gz LCIYYCBQGHQSFI-UHFFFAOYSA-N 0 2 595.497 8.006 40 0 KKABLN O=S(=O)(Nc1ccc(Br)cc1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000409183694 1072782664 /nfs/dbraw/zinc/78/26/64/1072782664.db2.gz SAHOJXULTJVPTR-UHFFFAOYSA-N 0 2 536.256 5.358 40 0 KKABLN O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000409409851 1072808657 /nfs/dbraw/zinc/80/86/57/1072808657.db2.gz JMBHCEDKBXFTHK-UHFFFAOYSA-N 0 2 610.928 6.501 40 0 KKABLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(-c4ccccc4)cc3Br)cc2)nc(C)n1 ZINC000000943978 551588234 /nfs/dbraw/zinc/58/82/34/551588234.db2.gz VTLRMWBQBOFULS-UHFFFAOYSA-N 0 2 567.465 5.341 40 0 KKABLN Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(NC(=O)c5ccccc5)nc4C)cs3)cc2)no1 ZINC000006088852 552530591 /nfs/dbraw/zinc/53/05/91/552530591.db2.gz ROBONXHPTZQHJJ-UHFFFAOYSA-N 0 2 552.663 5.668 40 0 KKABLN O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013681882 553484726 /nfs/dbraw/zinc/48/47/26/553484726.db2.gz MXLSHDMUAIDRAK-UHFFFAOYSA-N 0 2 501.482 5.519 40 0 KKABLN O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000014275221 553508036 /nfs/dbraw/zinc/50/80/36/553508036.db2.gz MSPTXCRFLNXURA-ZZXKWVIFSA-N 0 2 502.206 6.792 40 0 KKABLN CCc1ccc(CCOc2ccc(-c3cc(C[C@H]4SC(=O)NC4=O)ccc3OCCc3ccc(CC)cn3)cc2)nc1 ZINC000077292397 553659654 /nfs/dbraw/zinc/65/96/54/553659654.db2.gz VWPCWJMGWMWSGX-JGCGQSQUSA-N 0 2 581.738 6.406 40 0 in-vitro KKABLN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2C(=O)O[C@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 ZINC000097967384 553917622 /nfs/dbraw/zinc/91/76/22/553917622.db2.gz NGLQIOFVLWATFD-AAEPNQCFSA-N 0 2 572.731 7.100 40 0 KKABLN COc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)ccc1OCc1ccc(Cl)cc1 ZINC000097986442 554024083 /nfs/dbraw/zinc/02/40/83/554024083.db2.gz FFPOFFWKSHSDKU-VIZSFHNOSA-N 0 2 540.947 5.093 40 0 KKABLN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000100097048 554218648 /nfs/dbraw/zinc/21/86/48/554218648.db2.gz YWOCLFRFEOBFSW-UHFFFAOYSA-N 0 2 582.512 5.909 40 0 KKABLN O=c1[nH]c2c(cccc2-c2ccccc2)c(O)c1[C@H](c1ccc(F)cc1)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000100249983 554261960 /nfs/dbraw/zinc/26/19/60/554261960.db2.gz BFWHDZSPQLUGPV-PMERELPUSA-N 0 2 580.615 7.230 40 0 biogenic,in-vitro KKABLN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1cccc(O)c1 ZINC000100535612 554412082 /nfs/dbraw/zinc/41/20/82/554412082.db2.gz HALGWFHXEHLBMK-ILBGXUMGSA-N 0 2 521.404 6.070 40 0 KKABLN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1cccc(O)c1 ZINC000100535601 554412115 /nfs/dbraw/zinc/41/21/15/554412115.db2.gz HALGWFHXEHLBMK-ZCYQVOJMSA-N 0 2 521.404 6.070 40 0 KKABLN Cc1cc(C(=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O ZINC000026742388 561818242 /nfs/dbraw/zinc/81/82/42/561818242.db2.gz DJQDZIVQNQACIX-UHFFFAOYSA-N 0 2 652.053 6.700 40 0 KKABLN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1ccc(Cl)cc1Cl ZINC000100931083 554527525 /nfs/dbraw/zinc/52/75/25/554527525.db2.gz TYRAZIYVFCEZQR-ULJKERAFSA-N 0 2 561.513 7.388 40 0 KKABLN Cc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000100959911 554542130 /nfs/dbraw/zinc/54/21/30/554542130.db2.gz JZBNMBMKICWKMU-UHFFFAOYSA-N 0 2 540.277 6.210 40 0 KKABLN Cc1cccc(C)c1NC(=O)C(=O)C(=C(O)c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000102944900 555171404 /nfs/dbraw/zinc/17/14/04/555171404.db2.gz FTIDQNJBYQFDHN-VIZCGCQYSA-N 0 2 503.554 5.889 40 0 KKABLN Cc1cccc(C)c1NC(=O)C(=O)C(=C(O)c1ccccc1-c1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102944903 555171412 /nfs/dbraw/zinc/17/14/12/555171412.db2.gz FTIDQNJBYQFDHN-FREGXXQWSA-N 0 2 503.554 5.889 40 0 KKABLN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C ZINC000102973573 555183569 /nfs/dbraw/zinc/18/35/69/555183569.db2.gz IQTBBRRZFWIGTE-GWJPWWOOSA-N 0 2 538.504 6.266 40 0 KKABLN O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000105005364 571389219 /nfs/dbraw/zinc/38/92/19/571389219.db2.gz KIIHBPODHBSVRR-UHFFFAOYSA-N 0 2 526.250 5.902 40 0 KKABLN O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1ccc(Br)s1 ZINC000105005357 571389186 /nfs/dbraw/zinc/38/91/86/571389186.db2.gz LLECQTGOYCHFAX-UHFFFAOYSA-N 0 2 542.285 5.419 40 0 KKABLN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc5ccccc54)cc3)ccc2Cl)cc1 ZINC000105525054 571407270 /nfs/dbraw/zinc/40/72/70/571407270.db2.gz YLONIEVEDHMIEM-UHFFFAOYSA-N 0 2 606.125 6.656 40 0 KKABLN O=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccc(-c2ccccc2)cc1 ZINC000106119980 571411350 /nfs/dbraw/zinc/41/13/50/571411350.db2.gz YJTQCVCYJWVQIY-UHFFFAOYSA-N 0 2 511.990 5.934 40 0 KKABLN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)ccc2Cl)cc1 ZINC000106138470 571411367 /nfs/dbraw/zinc/41/13/67/571411367.db2.gz KKHVIYJNRUCBMJ-HXUWFJFHSA-N 0 2 548.064 6.193 40 0 KKABLN C[C@@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383306 571467769 /nfs/dbraw/zinc/46/77/69/571467769.db2.gz STRALUBHIWMABJ-TUYDZOLPSA-N 0 2 676.882 8.251 40 0 KKABLN O=C(O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](n2nc(SCc3ccccc3)c(=O)[nH]c2=O)O[C@H]1COP(=O)(Oc1ccccc1)Oc1ccccc1)c1ccccc1 ZINC000150403531 571478753 /nfs/dbraw/zinc/47/87/53/571478753.db2.gz VQSGLSABUUXIKO-YUJCASBFSA-N 0 2 807.774 6.855 40 0 KKABLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1cc(I)ccc1I ZINC000150469739 571508953 /nfs/dbraw/zinc/50/89/53/571508953.db2.gz LTNGNXMAWBRVEK-UHFFFAOYSA-N 0 2 622.820 5.379 40 0 KKABLN COc1cc(C(c2c(=O)n(-c3ccccc3Cl)[nH]c2-c2ccccc2)c2c(=O)n(-c3ccccc3Cl)[nH]c2-c2ccccc2)cc(Br)c1OCC(=O)Nc1ccccc1 ZINC000150522913 571520170 /nfs/dbraw/zinc/52/01/70/571520170.db2.gz CPTLREDSUBAXQY-LDLOPFEMSA-N 0 2 887.618 10.667 40 0 KKABLN O=c1c(C(c2c(=O)n(-c3cccc(C(F)(F)F)c3)[nH]c2-c2ccccc2)c2ccccc2O)c(-c2ccccc2)[nH]n1-c1cccc(C(F)(F)F)c1 ZINC000150524273 571520315 /nfs/dbraw/zinc/52/03/15/571520315.db2.gz UCKSGMXHRMVAAH-WJOKGBTCSA-N 0 2 712.650 9.314 40 0 KKABLN CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(=O)/c(=C/c3cc(Br)c(O)c(Br)c3)sc2=N1 ZINC000163466505 571535907 /nfs/dbraw/zinc/53/59/07/571535907.db2.gz JYKPEUJERRXPKW-IGSWSUAKSA-N 0 2 648.417 5.933 40 0 KKABLN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3cc(NS(=O)(=O)c4ccccc4)ccc3Cl)cc2)c1 ZINC000216444915 571596323 /nfs/dbraw/zinc/59/63/23/571596323.db2.gz TUKIIBQTJSJUGP-UHFFFAOYSA-N 0 2 602.090 5.211 40 0 KKABLN O=C(C[C@@H]1SC(=O)NC1=O)Oc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 ZINC000222121711 571604700 /nfs/dbraw/zinc/60/47/00/571604700.db2.gz MNRIVXVRXYGEBH-KJOQGJGQSA-N 0 2 533.993 5.229 40 0 KKABLN O=c1sc2cc(S(=O)(=O)Nc3nnc(SCc4ccccc4)s3)ccc2n1Cc1ccccc1 ZINC000225753607 572062030 /nfs/dbraw/zinc/06/20/30/572062030.db2.gz UKAAHVVWDKXEEL-UHFFFAOYSA-N 0 2 526.690 5.056 40 0 KKABLN COC(=O)c1c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)sc2c1CCCC2 ZINC000225786988 572068169 /nfs/dbraw/zinc/06/81/69/572068169.db2.gz ISEUSUXKUDJRRG-UHFFFAOYSA-N 0 2 549.095 5.292 40 0 KKABLN CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1c(Br)cc(Br)c([O-])c1Br ZINC000261363003 572104893 /nfs/dbraw/zinc/10/48/93/572104893.db2.gz OJTQIHPCAUDJKB-IBGZPJMESA-O 0 2 632.196 6.385 40 0 KKABLN CCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1cc(Br)c(O)c(Br)c1 ZINC000261364081 572106423 /nfs/dbraw/zinc/10/64/23/572106423.db2.gz JCEYWBXVBUQXPJ-SFHVURJKSA-O 0 2 539.273 5.232 40 0 KKABLN CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1c(Br)cc(Br)c([O-])c1Br ZINC000261364652 572106886 /nfs/dbraw/zinc/10/68/86/572106886.db2.gz MRUCKGDUOZLLKF-KRWDZBQOSA-O 0 2 604.142 5.604 40 0 KKABLN CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1ccccc1OCC(=O)[O-] ZINC000261364901 572107339 /nfs/dbraw/zinc/10/73/39/572107339.db2.gz OQAWHQYEMNOHEN-JOCHJYFZSA-O 0 2 546.467 5.007 40 0 KKABLN CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000261365808 572108647 /nfs/dbraw/zinc/10/86/47/572108647.db2.gz VKBGGWNMKNMVLG-QFIPXVFZSA-O 0 2 546.467 5.007 40 0 KKABLN CCn1c(C)c(C(=O)OC)c2c1c1c3c4c(C)c(O)c1c(O)c2NC(=O)C(C)=CC=C[C@@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](OC)C=CO[C@@](C)(O4)C3=O ZINC000263603234 572129468 /nfs/dbraw/zinc/12/94/68/572129468.db2.gz NGYYYQSYTAPXRX-NCAKHGETSA-N 0 2 820.933 6.118 40 0 KKABLN CCn1c(C)c(C(=O)OC)c2c1c1c3c4c(C)c(O)c1c(O)c2NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](OC)C=CO[C@@](C)(O4)C3=O ZINC000263603236 572129479 /nfs/dbraw/zinc/12/94/79/572129479.db2.gz NGYYYQSYTAPXRX-YHADPUDCSA-N 0 2 820.933 6.118 40 0 KKABLN CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1[C@@H](C)c1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 ZINC000299888350 572141151 /nfs/dbraw/zinc/14/11/51/572141151.db2.gz GDBWVPZQGPCPAX-KRWDZBQOSA-N 0 2 582.569 5.266 40 0 KKABLN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(C)C ZINC000108423263 1069719108 /nfs/dbraw/zinc/71/91/08/1069719108.db2.gz IHQAGGQQLHTLIK-UHFFFAOYSA-N 0 2 538.648 6.452 40 0 KKABLN CCOc1cc(N(CC)CC)ccc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000108423233 1069719630 /nfs/dbraw/zinc/71/96/30/1069719630.db2.gz JNIADJZDLKYGPI-UHFFFAOYSA-N 0 2 551.691 6.511 40 0 KKABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000408703336 1069726789 /nfs/dbraw/zinc/72/67/89/1069726789.db2.gz FFMOGHNBSKLLFM-VWLOTQADSA-N 0 2 585.132 5.624 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc(-c3cccc(Cl)c3Cl)o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409368322 1070891418 /nfs/dbraw/zinc/89/14/18/1070891418.db2.gz XZCJYGDECQARGT-UHFFFAOYSA-N 0 2 571.464 8.242 40 0 KKABLN COc1cc(OC)c(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1Br ZINC000409368885 1070892375 /nfs/dbraw/zinc/89/23/75/1070892375.db2.gz RDZQXJXZBRVKFX-UHFFFAOYSA-N 0 2 575.463 6.455 40 0 KKABLN CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000408702665 1071446313 /nfs/dbraw/zinc/44/63/13/1071446313.db2.gz NHKLLDRBOMDSTN-UHFFFAOYSA-N 0 2 588.758 5.133 40 0 KKABLN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1 ZINC000408715035 1071471892 /nfs/dbraw/zinc/47/18/92/1071471892.db2.gz YBPNNWSVVBZLIE-UHFFFAOYSA-N 0 2 603.788 5.343 40 0 KKABLN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1 ZINC000408712521 1071481637 /nfs/dbraw/zinc/48/16/37/1071481637.db2.gz BXPZOEIFCMKTJV-UHFFFAOYSA-N 0 2 565.673 5.166 40 0 KKABLN CCCCO[C@@H]1C=CC=C[C@@H]1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408736885 1071553871 /nfs/dbraw/zinc/55/38/71/1071553871.db2.gz BMUKYULUWDZTLS-IZZNHLLZSA-N 0 2 510.638 6.145 40 0 KKABLN CCCCCO[C@@H]1C=CC=C[C@H]1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408737134 1071552760 /nfs/dbraw/zinc/55/27/60/1071552760.db2.gz KUNYLSCIUKBRKB-KAYWLYCHSA-N 0 2 524.665 6.536 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccccc1Cl ZINC000409372483 1072646009 /nfs/dbraw/zinc/64/60/09/1072646009.db2.gz MCWKRSDYNABNBI-UHFFFAOYSA-N 0 2 686.006 8.679 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cc(I)c(OC(C)C)c(I)c2)cc1 ZINC000409371989 1072647083 /nfs/dbraw/zinc/64/70/83/1072647083.db2.gz KTSJRLZROAUKKT-UHFFFAOYSA-N 0 2 746.387 7.671 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cccc(OCc3cccc4ccccc43)c2)cc1 ZINC000409371369 1072649196 /nfs/dbraw/zinc/64/91/96/1072649196.db2.gz IFIGQSJBTHMPTI-UHFFFAOYSA-N 0 2 592.699 8.407 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc(-c3cccc(Cl)c3)o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409370777 1072651819 /nfs/dbraw/zinc/65/18/19/1072651819.db2.gz BDQOOXRUSMFCHX-UHFFFAOYSA-N 0 2 537.019 7.588 40 0 KKABLN COC(=O)c1cccc(-c2ccc(C(c3c(=O)[nH][nH]c3-c3ccc(C)cc3)c3c(=O)[nH][nH]c3-c3ccc(C)cc3)o2)c1 ZINC000409370724 1072652948 /nfs/dbraw/zinc/65/29/48/1072652948.db2.gz DNXKJTGLWDQAAK-UHFFFAOYSA-N 0 2 560.610 6.722 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(I)c1OCc1ccccc1Cl ZINC000409370034 1072655275 /nfs/dbraw/zinc/65/52/75/1072655275.db2.gz JUFKLIRUFLEJMJ-UHFFFAOYSA-N 0 2 733.006 8.521 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccc(Br)cc1 ZINC000409368354 1072665398 /nfs/dbraw/zinc/66/53/98/1072665398.db2.gz ZHRAUNBBHIXHHQ-UHFFFAOYSA-N 0 2 730.457 8.788 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cc(Br)c(OCc3cccc4ccccc43)c(Br)c2)cc1 ZINC000409368093 1072667259 /nfs/dbraw/zinc/66/72/59/1072667259.db2.gz RCALRQPSGLGGOZ-UHFFFAOYSA-N 0 2 750.491 9.932 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(OCc3ccc(Br)cc3)cc2)cc1 ZINC000409367633 1072669455 /nfs/dbraw/zinc/66/94/55/1072669455.db2.gz BXQKKMZGXZSIRV-UHFFFAOYSA-N 0 2 621.535 8.017 40 0 KKABLN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2cc(Cl)ccc2Cl)cc1 ZINC000409411770 1072794453 /nfs/dbraw/zinc/79/44/53/1072794453.db2.gz LBWTYKVAGZDRKU-UHFFFAOYSA-N 0 2 611.554 5.393 40 0 KKABLN O=C(CN1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O)Nc1ccccc1Cl ZINC000409233913 1073053357 /nfs/dbraw/zinc/05/33/57/1073053357.db2.gz UOUKNAHKFSDFCM-VGOFMYFVSA-N 0 2 546.624 5.246 40 0 KKABLN O=S(=O)(c1ccc(NC(=S)Oc2ccccc2)cc1)c1ccc(NC(=S)Oc2ccccc2)cc1 ZINC000001699147 551689913 /nfs/dbraw/zinc/68/99/13/551689913.db2.gz AIIKPUUKPINPEX-UHFFFAOYSA-N 0 2 520.657 6.071 40 0 KKABLN O=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000001780756 551698330 /nfs/dbraw/zinc/69/83/30/551698330.db2.gz SBSJCUXOSQLJAM-UHFFFAOYSA-N 0 2 561.683 6.228 40 0 KKABLN O=C(Nc1cc(C(=O)c2cccs2)ccc1Cl)c1cc(Br)cc(Br)c1O ZINC000003204179 552304253 /nfs/dbraw/zinc/30/42/53/552304253.db2.gz ZVYQZQMLLIKJCQ-UHFFFAOYSA-N 0 2 515.610 6.115 40 0 KKABLN Cc1[nH]n(-c2ccccc2Br)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2Br)c1=O)c1ccc(Br)cc1 ZINC000008386774 552992617 /nfs/dbraw/zinc/99/26/17/552992617.db2.gz MTQMJWOUZYTNMD-XMGLRAKGSA-N 0 2 673.203 7.136 40 0 KKABLN Cc1[nH]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1c(C)[nH]n(-c2nc(-c3ccccc3O)cs2)c1=O)c1ccc(O)cc1 ZINC000008426225 553017975 /nfs/dbraw/zinc/01/79/75/553017975.db2.gz COXHWHBVKXTTJI-VSGBNLITSA-N 0 2 650.742 6.212 40 0 KKABLN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1 ZINC000013914705 553495419 /nfs/dbraw/zinc/49/54/19/553495419.db2.gz HYDPNDYUBCCRGJ-RUZDIDTESA-N 0 2 505.405 6.161 40 0 KKABLN O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000015231335 553530044 /nfs/dbraw/zinc/53/00/44/553530044.db2.gz GESZALGMPQWQOV-UFFVCSGVSA-N 0 2 505.958 5.382 40 0 KKABLN CCCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)[C@@H]1c1cc(Br)c(O)c(Br)c1 ZINC000068606665 553592964 /nfs/dbraw/zinc/59/29/64/553592964.db2.gz SBWHABSAMZMQBR-OAQYLSRUSA-N 0 2 593.312 6.196 40 0 KKABLN CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]2(C)[C@]2(C)CC[C@H]([C@]3(C)CC[C@H](C(C)(C)O)O3)[C@H]12 ZINC000070665636 553596629 /nfs/dbraw/zinc/59/66/29/553596629.db2.gz MRCMHQPBXBYCBW-UYKKPDJHSA-N 0 2 560.816 6.853 40 0 biogenic KKABLN Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC[N@@H+]2CC1CCC(C(=O)[O-])CC1 ZINC000084616673 553677724 /nfs/dbraw/zinc/67/77/24/553677724.db2.gz IHIUGIVXARLYHP-UXNJHFGPSA-N 0 2 638.657 7.104 40 0 in-vitro KKABLN Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC[N@H+]2CC1CCC(C(=O)[O-])CC1 ZINC000084616673 553677725 /nfs/dbraw/zinc/67/77/25/553677725.db2.gz IHIUGIVXARLYHP-UXNJHFGPSA-N 0 2 638.657 7.104 40 0 in-vitro KKABLN C[C@@H](C(=O)c1ccc(Br)cc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)c1ccccc1 ZINC000097956989 553843578 /nfs/dbraw/zinc/84/35/78/553843578.db2.gz IQGSLXAQJQRQTL-ZLUZWTFRSA-N 0 2 542.223 6.232 40 0 KKABLN CCCc1[nH+]c2cc(-c3nc4ccccc4n3C)cc(C)c2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000034110189 553980865 /nfs/dbraw/zinc/98/08/65/553980865.db2.gz COYNILPBALLLCR-UHFFFAOYSA-N 0 2 514.629 7.264 40 0 KKABLN COc1ccc(Cc2cc3c(c(Cl)c2Cc2ccc(OC)cc2)c(=O)c(C(=O)O)cn3C2CC2)cc1 ZINC000098181626 554176842 /nfs/dbraw/zinc/17/68/42/554176842.db2.gz DCHCAWCRTOSMEQ-UHFFFAOYSA-N 0 2 503.982 5.887 40 0 KKABLN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)cc2)cc1C ZINC000100096912 554218247 /nfs/dbraw/zinc/21/82/47/554218247.db2.gz UEUWWIDZEPRKCZ-UHFFFAOYSA-N 0 2 541.676 5.219 40 0 KKABLN Cc1ccc(C)c(C(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000036633838 554230148 /nfs/dbraw/zinc/23/01/48/554230148.db2.gz VJPYDPKQMAASON-AHWVRZQESA-N 0 2 502.039 6.379 40 0 KKABLN COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1cc(Br)c(O)c(Br)c1 ZINC000100309905 554299567 /nfs/dbraw/zinc/29/95/67/554299567.db2.gz RZWGWZSPCGCNAW-NSCUHMNNSA-N 0 2 584.884 6.103 40 0 KKABLN COc1ccc(N(C(=O)CC2CCCCC2)C(C(=O)NC2CCCCC2)c2coc3ccc(O)cc3c2=O)cc1 ZINC000100340017 554324579 /nfs/dbraw/zinc/32/45/79/554324579.db2.gz BFPWJTOBFAWXNP-PMERELPUSA-N 0 2 546.664 6.001 40 0 KKABLN COc1ccc(N(C(=O)CC2CCCCC2)[C@H](C(=O)NC2CCCCC2)c2coc3ccc(O)cc3c2=O)cc1 ZINC000100340017 554324580 /nfs/dbraw/zinc/32/45/80/554324580.db2.gz BFPWJTOBFAWXNP-PMERELPUSA-N 0 2 546.664 6.001 40 0 KKABLN C=C1c2ccccc2[C@H](COC(=O)N[C@@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c[nH+]2)C(=O)[O-])/C1=C/C ZINC000100497720 554404937 /nfs/dbraw/zinc/40/49/37/554404937.db2.gz GWDSPNIKSFFCEA-KIOVKJRGSA-N 0 2 609.726 7.202 40 0 KKABLN COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C2=NC(=O)[C@@H](CC(=O)c3ccc(F)cc3)S2)cc1 ZINC000059691180 554425315 /nfs/dbraw/zinc/42/53/15/554425315.db2.gz WPOHFODRMFJNKV-LMSSTIIKSA-N 0 2 537.616 6.410 40 0 KKABLN CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000059691247 554425361 /nfs/dbraw/zinc/42/53/61/554425361.db2.gz IKEWXMPJHRWJBF-CLJLJLNGSA-N 0 2 556.644 5.050 40 0 KKABLN CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000059691250 554425373 /nfs/dbraw/zinc/42/53/73/554425373.db2.gz IKEWXMPJHRWJBF-FTJBHMTQSA-N 0 2 556.644 5.050 40 0 KKABLN COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000059691213 554425494 /nfs/dbraw/zinc/42/54/94/554425494.db2.gz AHLVUUYQHIHCOK-WUFINQPMSA-N 0 2 569.086 6.680 40 0 KKABLN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)ccc2Cl)cc1C ZINC000060060478 554499535 /nfs/dbraw/zinc/49/95/35/554499535.db2.gz IVDINWPBPUPNIA-UHFFFAOYSA-N 0 2 571.080 5.206 40 0 KKABLN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccc2c(c1)OCO2 ZINC000100927456 554524626 /nfs/dbraw/zinc/52/46/26/554524626.db2.gz BPAQZTOVPIYXGP-JWQCQUIFSA-N 0 2 549.414 5.884 40 0 KKABLN O=c1c(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2ccc(O)cc2)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000100950224 554537239 /nfs/dbraw/zinc/53/72/39/554537239.db2.gz JUSWRGOHBMWWSN-LQJZCPKCSA-N 0 2 576.656 6.610 40 0 KKABLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3ncnc4scc(-c5ccc(Cl)cc5)c43)cc2)nc(C)n1 ZINC000100976449 554547039 /nfs/dbraw/zinc/54/70/39/554547039.db2.gz ZSEQJYPTOORQAD-UHFFFAOYSA-N 0 2 597.147 5.950 40 0 KKABLN COc1cc(C(c2c(C)[nH]n(-c3cccc(C)c3)c2=O)c2c(C)[nH]n(-c3cccc(C)c3)c2=O)cc(Cl)c1OCc1ccccc1 ZINC000101602749 554804461 /nfs/dbraw/zinc/80/44/61/554804461.db2.gz JKQBXUCRGVUMTM-UUWRZZSWSA-N 0 2 635.164 7.712 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000102436434 554928314 /nfs/dbraw/zinc/92/83/14/554928314.db2.gz QAOLENUWZVRXDD-XMGLRAKGSA-N 0 2 505.405 6.155 40 0 KKABLN Cc1cccc(CC(C)(C)C)c1NC(=O)C(=O)C(=C(O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 ZINC000102958980 555174705 /nfs/dbraw/zinc/17/47/05/555174705.db2.gz MPZDCDNOZWMXGR-DLFZDVPBSA-N 0 2 533.624 6.655 40 0 KKABLN COc1ccc(C(=O)[C@H]2C(=C(O)c3cccc(OC)c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)cc1 ZINC000103525651 555428337 /nfs/dbraw/zinc/42/83/37/555428337.db2.gz PPUSSIGHBALZGZ-NLVFCZGTSA-N 0 2 570.645 5.950 40 0 KKABLN CCOc1ccc2nc(SCC(=O)Nc3ccc4nc(SCC(=O)Nc5c(C)cc(C)cc5C)sc4c3)sc2c1 ZINC000103770959 555474792 /nfs/dbraw/zinc/47/47/92/555474792.db2.gz CUUNKMZEBMSERV-UHFFFAOYSA-N 0 2 608.836 7.692 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(Br)cc1 ZINC000105518561 571407213 /nfs/dbraw/zinc/40/72/13/571407213.db2.gz SZSNTVMYLNIJEH-DNQXCXABSA-N 0 2 515.411 5.611 40 0 KKABLN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)ccc2C)cc1C ZINC000106138476 571411309 /nfs/dbraw/zinc/41/13/09/571411309.db2.gz HNUWHXKXTMOCPX-UHFFFAOYSA-N 0 2 584.119 6.119 40 0 KKABLN Cc1ccc(OCCN2C(=O)S/C(=C\c3cc(Br)c(O)c(Br)c3)C2=O)cc1 ZINC000106782571 571418299 /nfs/dbraw/zinc/41/82/99/571418299.db2.gz HXGBWBBHRUIZOQ-YBEGLDIGSA-N 0 2 513.207 5.341 40 0 KKABLN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4C)c3)cc2)c(OC)c1 ZINC000107830908 571421270 /nfs/dbraw/zinc/42/12/70/571421270.db2.gz CIEHVMHQALSZMY-UHFFFAOYSA-N 0 2 616.117 5.520 40 0 KKABLN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 ZINC000107830920 571421295 /nfs/dbraw/zinc/42/12/95/571421295.db2.gz AQJUHMOXQQCMKB-UHFFFAOYSA-N 0 2 586.091 5.511 40 0 KKABLN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4)c3)cc2)c1 ZINC000108024109 571422151 /nfs/dbraw/zinc/42/21/51/571422151.db2.gz FXIKVWYIWUVBGW-UHFFFAOYSA-N 0 2 616.117 5.520 40 0 KKABLN O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1F)c1cccc(Cl)c1 ZINC000113513388 571439546 /nfs/dbraw/zinc/43/95/46/571439546.db2.gz OJCPYAPFPVDRPU-UHFFFAOYSA-N 0 2 531.392 6.978 40 0 KKABLN CC[C@H](C)Oc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3C)c2O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3C)c2O)cc1 ZINC000150348322 571461056 /nfs/dbraw/zinc/46/10/56/571461056.db2.gz NFASIYHGQJSDJJ-FNLNDYFBSA-N 0 2 656.830 5.309 40 0 KKABLN O=C(/C=C/C(=O)OCc1cc(Br)cc(Br)c1O)OCc1cc(Br)cc(Br)c1O ZINC000150371944 571465880 /nfs/dbraw/zinc/46/58/80/571465880.db2.gz HMVBUCRJXYETAA-OWOJBTEDSA-N 0 2 643.904 5.491 40 0 KKABLN Cc1ccc(S(=O)(=O)Nc2ccccc2OCCN(CCOc2ccccc2NS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000150387973 571470533 /nfs/dbraw/zinc/47/05/33/571470533.db2.gz QHXFCBNAZCBHPF-UHFFFAOYSA-N 0 2 749.933 6.362 40 0 KKABLN CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1C(=O)N1CCCCCC1 ZINC000223435632 571476169 /nfs/dbraw/zinc/47/61/69/571476169.db2.gz HSMFJNZGRUEJHS-UHFFFAOYSA-N 0 2 523.105 5.397 40 0 KKABLN COc1ccc(C(=O)[C@H]2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000150408810 571481220 /nfs/dbraw/zinc/48/12/20/571481220.db2.gz AWXCJJFOEIFUIY-JAJQIJGUSA-N 0 2 632.716 7.001 40 0 KKABLN COc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)nnc2-c2ccc(Cl)cc2)cc1 ZINC000150409543 571481832 /nfs/dbraw/zinc/48/18/32/571481832.db2.gz FGORJXYZFMJXMO-UHFFFAOYSA-N 0 2 636.159 5.535 40 0 KKABLN COc1cc(C(c2c(=O)n(-c3ccccc3Cl)[nH]c2-c2ccccc2)c2c(=O)n(-c3ccccc3Cl)[nH]c2-c2ccccc2)ccc1O ZINC000150522893 571520186 /nfs/dbraw/zinc/52/01/86/571520186.db2.gz UHUUJHFYYIOJTQ-YTTGMZPUSA-N 0 2 675.572 8.592 40 0 KKABLN CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1C(=O)N1CCCCCC1 ZINC000224491009 571558944 /nfs/dbraw/zinc/55/89/44/571558944.db2.gz RPSQHAIALFIHKJ-UHFFFAOYSA-N 0 2 502.687 5.052 40 0 KKABLN CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1C(=O)N1CCC(C)CC1 ZINC000225221985 571659544 /nfs/dbraw/zinc/65/95/44/571659544.db2.gz OHCJDQYUYQHOHX-UHFFFAOYSA-N 0 2 523.105 5.253 40 0 KKABLN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc5ccccc54)cc3)ccc2Cl)c1 ZINC000408549058 572230746 /nfs/dbraw/zinc/23/07/46/572230746.db2.gz WGBQKRHBFDZHQH-UHFFFAOYSA-N 0 2 620.152 6.964 40 0 KKABLN COC(=O)c1cc(-c2ccc(C(c3c(C)[nH]n(-c4ccccc4)c3=O)c3c(C)[nH]n(-c4ccccc4)c3=O)o2)ccc1Cl ZINC000108423102 1069717806 /nfs/dbraw/zinc/71/78/06/1069717806.db2.gz UNDFIWCQRNOTKM-UHFFFAOYSA-N 0 2 595.055 6.966 40 0 KKABLN CCOC(=O)c1cc(-c2ccc(C(c3c(C)[nH]n(-c4ccccc4)c3=O)c3c(C)[nH]n(-c4ccccc4)c3=O)o2)ccc1Cl ZINC000108423105 1069717752 /nfs/dbraw/zinc/71/77/52/1069717752.db2.gz WZXZAPUIQMYCMC-UHFFFAOYSA-N 0 2 609.082 7.356 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2ccccc2)o1)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000108423142 1069718518 /nfs/dbraw/zinc/71/85/18/1069718518.db2.gz UOYYZUCGFDRABG-UHFFFAOYSA-N 0 2 502.574 6.526 40 0 KKABLN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(C)=O ZINC000108423297 1069720162 /nfs/dbraw/zinc/72/01/62/1069720162.db2.gz QLIXZTAAFZHKLQ-UHFFFAOYSA-N 0 2 524.577 5.200 40 0 KKABLN CCC(=O)Oc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC ZINC000108423303 1069720180 /nfs/dbraw/zinc/72/01/80/1069720180.db2.gz QQZOQOWVSJYNNX-UHFFFAOYSA-N 0 2 538.604 5.590 40 0 KKABLN CCOc1c(OC)cccc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000108423356 1069720201 /nfs/dbraw/zinc/72/02/01/1069720201.db2.gz ZVHFZBGIDNKIRG-UHFFFAOYSA-N 0 2 510.594 5.674 40 0 KKABLN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(C)C ZINC000108423327 1069720428 /nfs/dbraw/zinc/72/04/28/1069720428.db2.gz PLGXSVRACKQSMW-UHFFFAOYSA-N 0 2 524.621 6.062 40 0 KKABLN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(Br)c1OC(C)=O ZINC000108423400 1069720849 /nfs/dbraw/zinc/72/08/49/1069720849.db2.gz IHFLWGKXZJXVIM-UHFFFAOYSA-N 0 2 617.500 6.353 40 0 KKABLN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(Br)c1OCC(C)C ZINC000108423380 1069721055 /nfs/dbraw/zinc/72/10/55/1069721055.db2.gz GVDXYENWJYMPFL-UHFFFAOYSA-N 0 2 617.544 7.072 40 0 KKABLN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(Cl)c1O ZINC000108423420 1069721082 /nfs/dbraw/zinc/72/10/82/1069721082.db2.gz WUVVOKMRTOTXBP-UHFFFAOYSA-N 0 2 531.012 6.024 40 0 KKABLN COC(=O)c1ccc(-c2ccc(C(c3c(=O)[nH][nH]c3-c3ccc(C)cc3)c3c(=O)[nH][nH]c3-c3ccc(C)cc3)o2)cc1 ZINC000409368912 1070892580 /nfs/dbraw/zinc/89/25/80/1070892580.db2.gz SBQCAZVPKIFNAU-UHFFFAOYSA-N 0 2 560.610 6.722 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1 ZINC000409373727 1070896780 /nfs/dbraw/zinc/89/67/80/1070896780.db2.gz YMSMYTOWSHYIHL-UHFFFAOYSA-N 0 2 769.321 10.086 40 0 KKABLN O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000408726975 1070951290 /nfs/dbraw/zinc/95/12/90/1070951290.db2.gz OCTVXZBJHVABRR-ACAGNQJTSA-N 0 2 524.017 6.465 40 0 KKABLN CCCCCCO[C@@H]1C=CC=C[C@H]1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408736947 1071554582 /nfs/dbraw/zinc/55/45/82/1071554582.db2.gz FCAHGESHPRPTJC-VSGBNLITSA-N 0 2 538.692 6.926 40 0 KKABLN O=c1/c(=C/c2cc(Br)c(O)c(Br)c2)sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000408757640 1071711093 /nfs/dbraw/zinc/71/10/93/1071711093.db2.gz OGQQGOSURIWFKS-MFUBYVTQSA-N 0 2 673.224 6.312 40 0 KKABLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br ZINC000409084161 1072191280 /nfs/dbraw/zinc/19/12/80/1072191280.db2.gz ADCVHOKPUBXWRO-HMEHKCSNSA-N 0 2 731.257 5.199 40 0 KKABLN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409104287 1072356534 /nfs/dbraw/zinc/35/65/34/1072356534.db2.gz CHCAWUAPKNOEHX-WPUHHHFCSA-N 0 2 685.438 5.496 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc(-c3ccc(Cl)cc3Cl)o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409374062 1072640560 /nfs/dbraw/zinc/64/05/60/1072640560.db2.gz XCNXYBORMLBBEP-UHFFFAOYSA-N 0 2 571.464 8.242 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000409369597 1072657497 /nfs/dbraw/zinc/65/74/97/1072657497.db2.gz QNJOCDJZOGCEJE-UHFFFAOYSA-N 0 2 700.033 9.069 40 0 KKABLN CCOc1ccc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1OC ZINC000409367588 1072669443 /nfs/dbraw/zinc/66/94/43/1072669443.db2.gz FSKQIOSHGUEGPO-UHFFFAOYSA-N 0 2 510.594 6.082 40 0 KKABLN CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)ccc1Cl ZINC000409174727 1072720462 /nfs/dbraw/zinc/72/04/62/1072720462.db2.gz OIIPTDBGDWFIJF-APSNUPSMSA-N 0 2 529.785 5.204 40 0 KKABLN Cc1ccc(-n2[nH]c(-c3ccccc3)c(Cc3c(=O)n(-c4ccc(C)cc4)[nH]c3-c3ccccc3)c2=O)cc1 ZINC000002779929 552188283 /nfs/dbraw/zinc/18/82/83/552188283.db2.gz LVRICQCUIHRTNE-UHFFFAOYSA-N 0 2 512.613 6.599 40 0 KKABLN Cc1ccc(C(=O)N/C(=C/c2cccc(Br)c2)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000006088865 552530598 /nfs/dbraw/zinc/53/05/98/552530598.db2.gz ZTUCZEGHEHNFFH-XQNSMLJCSA-N 0 2 597.516 5.424 40 0 KKABLN CCCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)[C@H]1c1cc(Br)c(O)c(Br)c1 ZINC000068606672 553593190 /nfs/dbraw/zinc/59/31/90/553593190.db2.gz SBWHABSAMZMQBR-NRFANRHFSA-N 0 2 593.312 6.196 40 0 KKABLN CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@H]([C@]3(C)CC[C@H](C(C)(C)O)O3)[C@H]12 ZINC000070665638 553596639 /nfs/dbraw/zinc/59/66/39/553596639.db2.gz MRCMHQPBXBYCBW-JIECHCKHSA-N 0 2 560.816 6.853 40 0 biogenic KKABLN O=c1c(C(c2c(=O)n(-c3ccc(Cl)c(Cl)c3)[nH]c2-c2ccccc2)c2ccccc2)c(-c2ccccc2)[nH]n1-c1ccc(Cl)c(Cl)c1 ZINC000097959921 553867074 /nfs/dbraw/zinc/86/70/74/553867074.db2.gz FQQLOBHOQIKHQH-UHFFFAOYSA-N 0 2 698.437 9.772 40 0 KKABLN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)c1c3nc(-c4ccccc4Br)nn3cnc1O2 ZINC000097965916 553906172 /nfs/dbraw/zinc/90/61/72/553906172.db2.gz FRSFMTJMONUUIE-OAQYLSRUSA-N 0 2 525.366 5.927 40 0 KKABLN COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@@H]1C ZINC000098008262 554067217 /nfs/dbraw/zinc/06/72/17/554067217.db2.gz VKPMDKGPVNWADC-SFHVURJKSA-N 0 2 664.781 5.913 40 0 KKABLN COc1c(N2CCN(C(=S)Nc3sc(C(=O)OC(C)C)c(C)c3C(=O)OC(C)C)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000098008265 554067254 /nfs/dbraw/zinc/06/72/54/554067254.db2.gz OEGPODQORCQIAF-QGZVFWFLSA-N 0 2 702.827 5.590 40 0 KKABLN COc1cc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)ccc1OC(=O)C[C@H]1SC(=O)NC1=O ZINC000098047130 554147025 /nfs/dbraw/zinc/14/70/25/554147025.db2.gz JOACHICAIRKNJZ-NFCJYOSASA-N 0 2 608.470 5.347 40 0 KKABLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4c(C)onc4-c4c(Cl)cccc4Cl)[C@@H](C)C3)c(F)c21 ZINC000098048337 554161228 /nfs/dbraw/zinc/16/12/28/554161228.db2.gz KFBNBRCDCYBOMU-ZDUSSCGKSA-N 0 2 664.518 5.493 40 0 KKABLN CCCC(=O)Nc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000100166039 554236441 /nfs/dbraw/zinc/23/64/41/554236441.db2.gz UZUHCIPBOCXAET-UHFFFAOYSA-N 0 2 530.437 6.220 40 0 KKABLN CSc1ccc([C@H](c2c(O)c3cccc(-c4ccccc4)c3[nH]c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 ZINC000100249346 554262006 /nfs/dbraw/zinc/26/20/06/554262006.db2.gz FFMUDKAAAYNVQQ-WJOKGBTCSA-N 0 2 608.719 7.813 40 0 biogenic,in-vitro KKABLN COc1ccc(N(C(=O)CC2CCCCC2)C(C(=O)NC2CCCCC2)c2coc3ccc(O)cc3c2=O)cc1 ZINC000100340020 554324581 /nfs/dbraw/zinc/32/45/81/554324581.db2.gz BFPWJTOBFAWXNP-SSEXGKCCSA-N 0 2 546.664 6.001 40 0 KKABLN COc1ccc(N(C(=O)CC2CCCCC2)[C@@H](C(=O)NC2CCCCC2)c2coc3ccc(O)cc3c2=O)cc1 ZINC000100340020 554324582 /nfs/dbraw/zinc/32/45/82/554324582.db2.gz BFPWJTOBFAWXNP-SSEXGKCCSA-N 0 2 546.664 6.001 40 0 KKABLN COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C2=NC(=O)[C@H](CC(=O)c3ccc(F)cc3)S2)cc1 ZINC000059691170 554425181 /nfs/dbraw/zinc/42/51/81/554425181.db2.gz WPOHFODRMFJNKV-YTMVLYRLSA-N 0 2 537.616 6.410 40 0 KKABLN CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000059691244 554425449 /nfs/dbraw/zinc/42/54/49/554425449.db2.gz IKEWXMPJHRWJBF-UIOOFZCWSA-N 0 2 556.644 5.050 40 0 KKABLN CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000059691240 554425532 /nfs/dbraw/zinc/42/55/32/554425532.db2.gz IKEWXMPJHRWJBF-IZZNHLLZSA-N 0 2 556.644 5.050 40 0 KKABLN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=C(O)c1ccc(Br)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000101064318 554571190 /nfs/dbraw/zinc/57/11/90/554571190.db2.gz YJUDNCXMAMUTNM-YQQRZDPSSA-N 0 2 589.489 6.695 40 0 KKABLN CCOc1c(Cl)cc(C(c2c(C)[nH]n(-c3ccc(F)cc3)c2=O)c2c(C)[nH]n(-c3ccc(F)cc3)c2=O)cc1OC ZINC000101603210 554804864 /nfs/dbraw/zinc/80/48/64/554804864.db2.gz TVHCWHYCRQFWAI-MHZLTWQESA-N 0 2 581.019 6.193 40 0 KKABLN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Br)cc2)c1=O)c1ccccc1 ZINC000101620067 554808623 /nfs/dbraw/zinc/80/86/23/554808623.db2.gz DJXZXKNKWNPWKQ-VWLOTQADSA-N 0 2 594.307 6.379 40 0 KKABLN O=C1Sc2c3c1cccc3c(S(=O)(=O)Nc1ccc(Cl)cc1)cc2S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000102628955 554988760 /nfs/dbraw/zinc/98/87/60/554988760.db2.gz FSFWXQCBQNBFDC-UHFFFAOYSA-N 0 2 565.481 5.994 40 0 KKABLN COc1ccc(C(=O)[C@H]2C(=C(O)c3cccc(OC)c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)cc1 ZINC000103525636 555428296 /nfs/dbraw/zinc/42/82/96/555428296.db2.gz PPUSSIGHBALZGZ-CUTZTJRCSA-N 0 2 570.645 5.950 40 0 KKABLN Nc1ccc2nc(SCC(=O)Nc3ccc4nc(SCC(=O)Nc5ccccc5C(F)(F)F)sc4c3)sc2c1 ZINC000103770946 555474840 /nfs/dbraw/zinc/47/48/40/555474840.db2.gz MQIXBCFSYSCUBJ-UHFFFAOYSA-N 0 2 605.714 6.969 40 0 KKABLN COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Cl)c(O)c(Br)c4)c(=O)n32)c1 ZINC000104944956 571388421 /nfs/dbraw/zinc/38/84/21/571388421.db2.gz DBUHWWBKLOWSBL-LYRGBEMXSA-N 0 2 610.917 5.004 40 0 KKABLN O=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1cccc(COc2ccccc2)c1 ZINC000106139547 571411335 /nfs/dbraw/zinc/41/13/35/571411335.db2.gz NPWLJLIKBFLYBP-UHFFFAOYSA-N 0 2 542.016 5.846 40 0 KKABLN O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1cccc2c(Br)cccc12 ZINC000106118347 571411377 /nfs/dbraw/zinc/41/13/77/571411377.db2.gz NDMYSLJXPPENCX-UHFFFAOYSA-N 0 2 504.767 7.281 40 0 KKABLN O=C(Nc1nnc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)s1)c1ccc(Cl)cc1Cl ZINC000223203439 571444544 /nfs/dbraw/zinc/44/45/44/571444544.db2.gz IZCGGILBVYVXQP-UHFFFAOYSA-N 0 2 559.507 5.042 40 0 KKABLN COc1ccc(C(c2c(C)[nH]n(-c3ccc(Cl)c(Cl)c3)c2=O)c2c(C)[nH]n(-c3ccc(Cl)c(Cl)c3)c2=O)cc1OC ZINC000150376229 571466428 /nfs/dbraw/zinc/46/64/28/571466428.db2.gz YAOSYJSWLJBNSH-UHFFFAOYSA-N 0 2 634.347 7.897 40 0 KKABLN O=C([O-])[C@H]1CCCN1C(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000150382723 571467461 /nfs/dbraw/zinc/46/74/61/571467461.db2.gz BLDQRSJYJVHQPA-NCRNUEESSA-N 0 2 702.920 8.738 40 0 KKABLN O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000150382935 571467473 /nfs/dbraw/zinc/46/74/73/571467473.db2.gz JDMAUSJFVWZWOD-LYINUXIMSA-N 0 2 768.979 9.180 40 0 KKABLN COc1c(NS(=O)(=O)c2ccccc2)cc2c3c(cccc31)/C(=C1/Cc3cccc4c3c1cc(NS(=O)(=O)c1ccccc1)c4OC)C2 ZINC000150384145 571468123 /nfs/dbraw/zinc/46/81/23/571468123.db2.gz HYHGSYLXLXLJBA-KTMFPKCZSA-N 0 2 674.800 7.635 40 0 KKABLN COc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)n2-c2ccc(Cl)cc2)cc1 ZINC000150393367 571474926 /nfs/dbraw/zinc/47/49/26/571474926.db2.gz VVBAPUJRCJECEJ-UHFFFAOYSA-N 0 2 636.159 5.535 40 0 KKABLN Nc1ccc(S(=O)(=O)Nc2nc(/C=C\c3ccccc3)cc(-c3cc(/C=C\c4ccccc4)nc(NS(=O)(=O)c4ccc(N)cc4)n3)n2)cc1 ZINC000150406206 571479621 /nfs/dbraw/zinc/47/96/21/571479621.db2.gz FVYLIPJYKCSQBU-WHYMJUELSA-N 0 2 702.822 6.040 40 0 KKABLN O=C1[C@@H]2ON(c3ccccc3)[C@@H]([C@@H]3c4c(O)n(-c5ccc(Cl)cc5)c(O)c4ON3c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000150452624 571503380 /nfs/dbraw/zinc/50/33/80/571503380.db2.gz VIRDWPWYSQXOLX-XFKPVUIASA-N 0 2 655.494 5.050 40 0 KKABLN O=C1[C@H]2[C@H](ON(c3ccccc3)[C@@H]2[C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)C(=O)N1c1ccc(Cl)cc1 ZINC000150452624 571503381 /nfs/dbraw/zinc/50/33/81/571503381.db2.gz VIRDWPWYSQXOLX-XFKPVUIASA-N 0 2 655.494 5.050 40 0 KKABLN O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ccc(Br)cc1)cc2S(=O)(=O)Nc1ccc(Br)cc1 ZINC000150543099 571520653 /nfs/dbraw/zinc/52/06/53/571520653.db2.gz OSTDMCMITMESDI-UHFFFAOYSA-N 0 2 637.331 5.532 40 0 KKABLN CCCCCCOC(=O)NC(=O)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 ZINC000205511580 571569511 /nfs/dbraw/zinc/56/95/11/571569511.db2.gz FZKPGDBVPFJTPG-UHFFFAOYSA-N 0 2 628.730 5.627 40 0 KKABLN CSc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1C(=O)N1CCC(C)CC1 ZINC000224556945 571573830 /nfs/dbraw/zinc/57/38/30/571573830.db2.gz GDCCXZXKVOFWLO-UHFFFAOYSA-N 0 2 534.754 5.225 40 0 KKABLN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 ZINC000215924641 571588046 /nfs/dbraw/zinc/58/80/46/571588046.db2.gz YFHGOBVRFLJNJW-UHFFFAOYSA-N 0 2 586.091 5.511 40 0 KKABLN COC(=O)c1c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)sc2c1CCCC2 ZINC000225800657 572071022 /nfs/dbraw/zinc/07/10/22/572071022.db2.gz GVSZSKXNMXGGIO-UHFFFAOYSA-N 0 2 549.095 5.292 40 0 KKABLN CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(Br)ccc1OCC(=O)[O-] ZINC000261363662 572105732 /nfs/dbraw/zinc/10/57/32/572105732.db2.gz VIACKQFYUDRLBL-JOCHJYFZSA-O 0 2 546.467 5.007 40 0 KKABLN O=C([O-])COc1ccc(Br)cc1[C@H]1Nc2ccccc2-c2c(=O)[nH]c(SCc3ccccc3Cl)n[n+]21 ZINC000261366341 572109221 /nfs/dbraw/zinc/10/92/21/572109221.db2.gz YZBXSBKLZTXYRJ-QHCPKHFHSA-O 0 2 586.875 5.281 40 0 KKABLN Cc1cc(C)c2c(c1)[C@@H]([C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC[N@@H+]2C[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000265540656 572133097 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KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cc(I)c(OCc3ccccc3Cl)c(I)c2)cc1 ZINC000409370489 1072653442 /nfs/dbraw/zinc/65/34/42/1072653442.db2.gz RSQJHXXCUWTJAI-UHFFFAOYSA-N 0 2 828.876 9.117 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(N(C)C)c(Br)c2)cc1 ZINC000409370525 1072653452 /nfs/dbraw/zinc/65/34/52/1072653452.db2.gz SHUCQVYBBVJOKF-UHFFFAOYSA-N 0 2 558.480 6.504 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)ccc1OCc1cccc2ccccc21 ZINC000409369304 1072658479 /nfs/dbraw/zinc/65/84/79/1072658479.db2.gz KEUUNLZQMUFVCO-UHFFFAOYSA-N 0 2 622.725 8.416 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000409368940 1072661964 /nfs/dbraw/zinc/66/19/64/1072661964.db2.gz TUESQFMQDDLUSL-UHFFFAOYSA-N 0 2 655.582 8.960 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(OCc3ccccc3Cl)c(Br)c2)cc1 ZINC000409368275 1072664966 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KKABLN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)ccc2Cl)c1 ZINC000060028709 554494853 /nfs/dbraw/zinc/49/48/53/554494853.db2.gz PBNZDXXADOIMOF-UHFFFAOYSA-N 0 2 600.122 5.218 40 0 KKABLN O=c1c(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2ccc(Cl)cc2)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000100950219 554537191 /nfs/dbraw/zinc/53/71/91/554537191.db2.gz BLXDHYHPSODNRV-LQJZCPKCSA-N 0 2 595.102 7.558 40 0 KKABLN O=c1c(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2ccc(Cl)cc2)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000100950218 554537210 /nfs/dbraw/zinc/53/72/10/554537210.db2.gz BLXDHYHPSODNRV-DNLKRGSKSA-N 0 2 595.102 7.558 40 0 KKABLN Cc1ccc(C(c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000100950216 554537309 /nfs/dbraw/zinc/53/73/09/554537309.db2.gz FAJYIJCCLDRAFF-HEVIKAOCSA-N 0 2 574.684 7.213 40 0 KKABLN O=S(=O)(Nc1ccc(Cc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1)c1cc(Cl)ccc1Cl ZINC000100959907 554542185 /nfs/dbraw/zinc/54/21/85/554542185.db2.gz CJMPFZOCXSOAMY-UHFFFAOYSA-N 0 2 616.375 7.493 40 0 KKABLN Cc1ccc(S(=O)(=O)c2cc(N(S(=O)(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)c3cccnc3c2O)cc1 ZINC000101223678 554688197 /nfs/dbraw/zinc/68/81/97/554688197.db2.gz YVFDEBPFCJODCO-UHFFFAOYSA-N 0 2 622.746 5.283 40 0 KKABLN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(Br)c1O ZINC000101620442 554809131 /nfs/dbraw/zinc/80/91/31/554809131.db2.gz IIXABSQWENSRHU-VWLOTQADSA-N 0 2 561.436 5.331 40 0 KKABLN O=c1c(C(c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)c2ccccc2)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000101620371 554809148 /nfs/dbraw/zinc/80/91/48/554809148.db2.gz HSTHPJOETBUJJP-HKBQPEDESA-N 0 2 560.657 7.571 40 0 KKABLN C[C@@H](C(=O)c1ccc(Br)cc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)c1ccccc1 ZINC000102787403 555068034 /nfs/dbraw/zinc/06/80/34/555068034.db2.gz IQGSLXAQJQRQTL-KHIBUBOWSA-N 0 2 542.223 6.232 40 0 KKABLN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Br)cc2)c1=O)c1cccc(O)c1 ZINC000102835692 555080003 /nfs/dbraw/zinc/08/00/03/555080003.db2.gz YIYRBZUWTLJTKS-VWLOTQADSA-N 0 2 610.306 6.085 40 0 KKABLN Cc1cccc(CC(C)(C)C)c1NC(=O)C(=O)C(=C(O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 ZINC000102958977 555174717 /nfs/dbraw/zinc/17/47/17/555174717.db2.gz MPZDCDNOZWMXGR-JTSJOTPCSA-N 0 2 533.624 6.655 40 0 KKABLN CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)C(=C(O)c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000102982209 555188342 /nfs/dbraw/zinc/18/83/42/555188342.db2.gz MIADHZXPFCQCKV-NSJVFKKDSA-N 0 2 533.624 7.005 40 0 KKABLN COc1ccc(C(=O)[C@H]2C(=C(O)c3cccc(OC)c3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N23)cc1 ZINC000103525643 555428304 /nfs/dbraw/zinc/42/83/04/555428304.db2.gz PPUSSIGHBALZGZ-GSFCIGPDSA-N 0 2 570.645 5.950 40 0 KKABLN COc1cccc(C(=O)[C@H]2C(=C(O)c3ccncc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N23)c1 ZINC000103532002 555432250 /nfs/dbraw/zinc/43/22/50/555432250.db2.gz KSEFCHOPRDBGJY-CLWMVSBGSA-N 0 2 541.607 5.336 40 0 KKABLN COc1cccc(C(=O)[C@H]2C(=C(O)c3ccncc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)c1 ZINC000103531993 555432324 /nfs/dbraw/zinc/43/23/24/555432324.db2.gz KSEFCHOPRDBGJY-CDACFMRSSA-N 0 2 541.607 5.336 40 0 KKABLN Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)CSc4nc5ccccc5s4)cc3s2)c(C)c1 ZINC000103770912 555474796 /nfs/dbraw/zinc/47/47/96/555474796.db2.gz DWXOETIMASNEQO-UHFFFAOYSA-N 0 2 564.783 7.293 40 0 KKABLN COc1ccc(S(=O)(=O)Nc2nc(C)c(-c3csc(Nc4cc(Cl)ccc4OC)n3)s2)cc1 ZINC000108646584 571426439 /nfs/dbraw/zinc/42/64/39/571426439.db2.gz RAALIBXXYAWVAQ-UHFFFAOYSA-N 0 2 523.061 5.790 40 0 KKABLN O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1F)c1ccccc1Cl ZINC000113509350 571439376 /nfs/dbraw/zinc/43/93/76/571439376.db2.gz DJBFNHRXSRZYFO-UHFFFAOYSA-N 0 2 531.392 6.978 40 0 KKABLN CC[C@@H](C)Oc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3C)c2O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3C)c2O)cc1 ZINC000150348320 571461089 /nfs/dbraw/zinc/46/10/89/571461089.db2.gz NFASIYHGQJSDJJ-PQZDRDKWSA-N 0 2 656.830 5.309 40 0 KKABLN O=c1c(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2ccc(Cl)cc2Cl)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000150368300 571465401 /nfs/dbraw/zinc/46/54/01/571465401.db2.gz JXNHPZGUABBCRM-ZWXJPIIXSA-N 0 2 629.547 8.751 40 0 KKABLN O=c1c(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2ccc(Cl)cc2Cl)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000150368296 571465438 /nfs/dbraw/zinc/46/54/38/571465438.db2.gz JXNHPZGUABBCRM-ROJLCIKYSA-N 0 2 629.547 8.751 40 0 KKABLN O=c1c(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2ccc(Cl)cc2Cl)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000150368294 571465449 /nfs/dbraw/zinc/46/54/49/571465449.db2.gz JXNHPZGUABBCRM-AJQTZOPKSA-N 0 2 629.547 8.751 40 0 KKABLN O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000150382934 571467482 /nfs/dbraw/zinc/46/74/82/571467482.db2.gz JDMAUSJFVWZWOD-CRCOQUFZSA-N 0 2 768.979 9.180 40 0 KKABLN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(C(=O)OCC)cc3)c3cccc4c3c2SC4=O)cc1 ZINC000150407472 571480252 /nfs/dbraw/zinc/48/02/52/571480252.db2.gz YJZBTZCEFIQJLZ-UHFFFAOYSA-N 0 2 640.717 5.041 40 0 KKABLN O=c1c(Cc2c(=O)n(-c3cccc(Br)c3)[nH]c2-c2ccccc2)c(-c2ccccc2)[nH]n1-c1cccc(Br)c1 ZINC000150523487 571520350 /nfs/dbraw/zinc/52/03/50/571520350.db2.gz YZMZLVJRPXHLCD-UHFFFAOYSA-N 0 2 642.351 7.507 40 0 KKABLN O=C(Nc1nnc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1)c1ccc(Cl)cc1Cl ZINC000223931634 571577780 /nfs/dbraw/zinc/57/77/80/571577780.db2.gz YMADLTIBICVRTD-UHFFFAOYSA-N 0 2 547.858 5.070 40 0 KKABLN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)cc2)n1 ZINC000215932082 571588383 /nfs/dbraw/zinc/58/83/83/571588383.db2.gz NZWSRUOIMFUORJ-UHFFFAOYSA-N 0 2 600.122 5.218 40 0 KKABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)sc2c1CCCC2 ZINC000225786959 572068185 /nfs/dbraw/zinc/06/81/85/572068185.db2.gz GWMBQVUTVHFJKI-UHFFFAOYSA-N 0 2 563.122 5.683 40 0 KKABLN O=c1[nH]c(SCc2ccccc2Cl)n[n+]2c1-c1ccccc1N[C@@H]2c1c(Br)cc(Br)c([O-])c1Br ZINC000261365097 572107323 /nfs/dbraw/zinc/10/73/23/572107323.db2.gz QAMKXGORVMRNLZ-NRFANRHFSA-O 0 2 686.631 7.048 40 0 KKABLN CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1c(Br)cc(Br)c([O-])c1Br ZINC000261365840 572108582 /nfs/dbraw/zinc/10/85/82/572108582.db2.gz VRJDZWNXLYDDPA-GOSISDBHSA-O 0 2 618.169 5.994 40 0 KKABLN CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1c(Br)cc(Br)c([O-])c1Br ZINC000261365841 572108668 /nfs/dbraw/zinc/10/86/68/572108668.db2.gz VRJDZWNXLYDDPA-SFHVURJKSA-O 0 2 618.169 5.994 40 0 KKABLN CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1[C@H](C)c1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 ZINC000299888351 572141092 /nfs/dbraw/zinc/14/10/92/572141092.db2.gz GDBWVPZQGPCPAX-QGZVFWFLSA-N 0 2 582.569 5.266 40 0 KKABLN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 ZINC000408548148 572228426 /nfs/dbraw/zinc/22/84/26/572228426.db2.gz PSVJICHQSTXLPM-UHFFFAOYSA-N 0 2 614.145 6.128 40 0 KKABLN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1ccccc1Cl ZINC000247855258 572246617 /nfs/dbraw/zinc/24/66/17/572246617.db2.gz CKGVYFJWVYPNMR-WLNZHLEZSA-N 0 2 527.068 6.735 40 0 KKABLN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OC(c1ccccc1)c1ccccc1 ZINC000408565511 572252816 /nfs/dbraw/zinc/25/28/16/572252816.db2.gz LENMUTGARBUMID-UHFFFAOYSA-N 0 2 524.617 6.011 40 0 KKABLN COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 ZINC000070701109 1069682707 /nfs/dbraw/zinc/68/27/07/1069682707.db2.gz QEJFEIOBCOMMKR-RCDKJUSXSA-N 0 2 609.720 5.041 40 0 KKABLN CCOC(=O)COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC ZINC000108423285 1069720307 /nfs/dbraw/zinc/72/03/07/1069720307.db2.gz BFYJTMQRFDKNPM-UHFFFAOYSA-N 0 2 568.630 5.217 40 0 KKABLN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(Cl)c1O ZINC000108423437 1069721293 /nfs/dbraw/zinc/72/12/93/1069721293.db2.gz FVCUJEQTRSGIJD-UHFFFAOYSA-N 0 2 516.985 5.634 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(I)c1O ZINC000409369601 1070893301 /nfs/dbraw/zinc/89/33/01/1070893301.db2.gz QQWFPNSYQJNLHG-UHFFFAOYSA-N 0 2 622.463 6.384 40 0 KKABLN Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(O)c(Br)c3)C2=O)cc1C ZINC000408928801 1071072389 /nfs/dbraw/zinc/07/23/89/1071072389.db2.gz KBIXCBZJQSKMND-LZYBPNLTSA-N 0 2 540.233 5.209 40 0 KKABLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000408734014 1071569508 /nfs/dbraw/zinc/56/95/08/1071569508.db2.gz UVETZRZFBXQLRF-YVLHRROSSA-N 0 2 713.231 6.596 40 0 KKABLN O=S(=O)(Nc1ccc(Cl)cc1Cl)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000409028135 1071813181 /nfs/dbraw/zinc/81/31/81/1071813181.db2.gz HSGBDUPXJCZPSP-UHFFFAOYSA-N 0 2 526.250 5.902 40 0 KKABLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br ZINC000409084162 1072191241 /nfs/dbraw/zinc/19/12/41/1072191241.db2.gz ADCVHOKPUBXWRO-QVFHAIOXSA-N 0 2 731.257 5.199 40 0 KKABLN CCOC(=O)c1ccc(-c2ccc(C(c3c(=O)[nH][nH]c3-c3ccc(C)cc3)c3c(=O)[nH][nH]c3-c3ccc(C)cc3)o2)cc1 ZINC000409369692 1072657989 /nfs/dbraw/zinc/65/79/89/1072657989.db2.gz VWISJJZXEXBNLE-UHFFFAOYSA-N 0 2 574.637 7.112 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(Br)cc2)cc1 ZINC000409369039 1072661051 /nfs/dbraw/zinc/66/10/51/1072661051.db2.gz YTOQBSZPYIHGCZ-UHFFFAOYSA-N 0 2 515.411 6.438 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cc3c(cc2Br)OCO3)cc1 ZINC000409368937 1072661375 /nfs/dbraw/zinc/66/13/75/1072661375.db2.gz SXSSHVPWQSPCDY-UHFFFAOYSA-N 0 2 559.420 6.166 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccccc1 ZINC000409368604 1072663708 /nfs/dbraw/zinc/66/37/08/1072663708.db2.gz DQDMNJIACBOOJT-UHFFFAOYSA-N 0 2 651.561 8.025 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000409368213 1072666014 /nfs/dbraw/zinc/66/60/14/1072666014.db2.gz PONUEHJMSHYMAP-UHFFFAOYSA-N 0 2 720.451 9.332 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(OCc3cccc4ccccc43)cc2)cc1 ZINC000409368015 1072666732 /nfs/dbraw/zinc/66/67/32/1072666732.db2.gz PRUPTQYFUWKLBZ-UHFFFAOYSA-N 0 2 592.699 8.407 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc(Br)o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409367875 1072667834 /nfs/dbraw/zinc/66/78/34/1072667834.db2.gz IVTGUPHIECQCII-UHFFFAOYSA-N 0 2 505.372 6.031 40 0 KKABLN O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000409169756 1072747950 /nfs/dbraw/zinc/74/79/50/1072747950.db2.gz ZFNBJGMNMWZVLT-UHFFFAOYSA-N 0 2 559.802 6.267 40 0 KKABLN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc5ccccc54)cc3)ccc2Cl)c(C)c1 ZINC000409410288 1072806381 /nfs/dbraw/zinc/80/63/81/1072806381.db2.gz MDAZEXJXNGNSFW-UHFFFAOYSA-N 0 2 620.152 6.964 40 0 KKABLN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cc(C)cc(C)c4)c3)cc2)c(OC)c1 ZINC000409407769 1072819934 /nfs/dbraw/zinc/81/99/34/1072819934.db2.gz HLZJUCNEUCVYNL-UHFFFAOYSA-N 0 2 630.144 5.828 40 0 KKABLN O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000014275223 553508107 /nfs/dbraw/zinc/50/81/07/553508107.db2.gz OQAVISMUFQFWQP-DUXPYHPUSA-N 0 2 502.206 6.792 40 0 KKABLN Cc1c(C)c2c(c(C)c1Oc1coc3cc(O)ccc3c1=O)CC[C@@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000071382570 553635264 /nfs/dbraw/zinc/63/52/64/553635264.db2.gz BNDJSXGDRHCEBG-ZYURWWFDSA-N 0 2 590.845 10.739 40 0 KKABLN CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)c2)cc1 ZINC000020047630 553670170 /nfs/dbraw/zinc/67/01/70/553670170.db2.gz YHYCEIGSXVWFFZ-UHFFFAOYSA-N 0 2 518.660 6.330 40 0 KKABLN COc1cc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O ZINC000098047131 554147002 /nfs/dbraw/zinc/14/70/02/554147002.db2.gz JOACHICAIRKNJZ-IUGBQFMMSA-N 0 2 608.470 5.347 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2cccc(C)c2)cc1 ZINC000100025642 554183654 /nfs/dbraw/zinc/18/36/54/554183654.db2.gz AUMKGANOKBTMJP-UHFFFAOYSA-N 0 2 570.649 6.794 40 0 KKABLN CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000100090219 554210736 /nfs/dbraw/zinc/21/07/36/554210736.db2.gz NLICHEJPTYAWJX-UHFFFAOYSA-N 0 2 611.554 5.469 40 0 KKABLN Cc1ccc(C)c(C(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000036633839 554230108 /nfs/dbraw/zinc/23/01/08/554230108.db2.gz VJPYDPKQMAASON-AOYPEHQESA-N 0 2 502.039 6.379 40 0 KKABLN CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc5ccccc5c4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000059691234 554425481 /nfs/dbraw/zinc/42/54/81/554425481.db2.gz CRFHZUCVJJIDJM-LOYHVIPDSA-N 0 2 606.704 6.203 40 0 KKABLN O=C([O-])[C@H](Cc1c[nH+]cn1C(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000059803977 554430592 /nfs/dbraw/zinc/43/05/92/554430592.db2.gz LCDUPKDPUSBXAY-QNGWXLTQSA-N 0 2 619.721 7.258 40 0 KKABLN COc1ccc([C@@H](CC(C)C)NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 ZINC000060028275 554491720 /nfs/dbraw/zinc/49/17/20/554491720.db2.gz ZRSFPTZDXWXVGX-SSEXGKCCSA-N 0 2 542.701 6.608 40 0 KKABLN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1ccc(Cl)cc1Cl ZINC000100931082 554527546 /nfs/dbraw/zinc/52/75/46/554527546.db2.gz TYRAZIYVFCEZQR-NSOVKSMOSA-N 0 2 561.513 7.388 40 0 KKABLN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)c(Cl)c1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 ZINC000100981720 554547793 /nfs/dbraw/zinc/54/77/93/554547793.db2.gz YDZIQICKUDRKRZ-UHFFFAOYSA-N 0 2 594.473 5.986 40 0 KKABLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccc(Cl)cc4)n3-c3ccccc3)cc2)nc(C)n1 ZINC000101036816 554566049 /nfs/dbraw/zinc/56/60/49/554566049.db2.gz AWVAAXYZHVOFPV-UHFFFAOYSA-N 0 2 606.133 5.526 40 0 KKABLN C[C@@H](C(=O)c1ccc(Br)cc1)[C@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)c1ccccc1 ZINC000102787404 555068024 /nfs/dbraw/zinc/06/80/24/555068024.db2.gz IQGSLXAQJQRQTL-YKAGIRRDSA-N 0 2 542.223 6.232 40 0 KKABLN Cc1cccc(CC(C)(C)C)c1NC(=O)C(=O)C(=C(O)c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000102958972 555174609 /nfs/dbraw/zinc/17/46/09/555174609.db2.gz MPZDCDNOZWMXGR-DHIFEGFHSA-N 0 2 533.624 6.655 40 0 KKABLN C=CC(=O)OC(COc1ccc(C(=O)c2ccccc2)c(O)c1)COc1ccc(C(=O)c2ccccc2)c(O)c1 ZINC000103665531 555461662 /nfs/dbraw/zinc/46/16/62/555461662.db2.gz KQVIDCCKLYDABT-UHFFFAOYSA-N 0 2 538.552 5.115 40 0 KKABLN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCc1ccccc1Cl ZINC000103759519 555470875 /nfs/dbraw/zinc/47/08/75/555470875.db2.gz PALZRPSRCRRBNT-UHFFFAOYSA-N 0 2 621.137 7.897 40 0 KKABLN CSc1cc(Oc2ccnc3[nH]c(=O)cnc23)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1 ZINC000058548296 562699123 /nfs/dbraw/zinc/69/91/23/562699123.db2.gz YTDHTKGXXMJUSH-UHFFFAOYSA-N 0 2 555.664 6.220 40 0 KKABLN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 ZINC000105891613 571409333 /nfs/dbraw/zinc/40/93/33/571409333.db2.gz BFSMYSXULNXVRL-UHFFFAOYSA-N 0 2 614.145 6.128 40 0 KKABLN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 ZINC000109106606 571428448 /nfs/dbraw/zinc/42/84/48/571428448.db2.gz PFYNMYUAFSSTPB-UHFFFAOYSA-N 0 2 614.145 6.128 40 0 KKABLN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2cccc(Cl)c2Cl)cc1 ZINC000110142111 571430729 /nfs/dbraw/zinc/43/07/29/571430729.db2.gz IRYHTZVCGJDFRY-UHFFFAOYSA-N 0 2 611.554 5.393 40 0 KKABLN Cc1[nH]n(-c2ccccc2Br)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2Br)c1=O)c1ccc(Br)cc1 ZINC000150347104 571460808 /nfs/dbraw/zinc/46/08/08/571460808.db2.gz MTQMJWOUZYTNMD-DNQXCXABSA-N 0 2 673.203 7.136 40 0 KKABLN CC(C)[C@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383299 571467667 /nfs/dbraw/zinc/46/76/67/571467667.db2.gz HDXHASICBDXUSA-HLFYWILQSA-N 0 2 704.936 8.887 40 0 KKABLN O=c1/c(=C/c2cc(Br)c(O)c(Br)c2)sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000167529670 571552749 /nfs/dbraw/zinc/55/27/49/571552749.db2.gz KDQCZYZFKXOPOT-IGSWSUAKSA-N 0 2 594.328 5.549 40 0 KKABLN CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1C(=O)N1CCCCC1 ZINC000225498779 571868295 /nfs/dbraw/zinc/86/82/95/571868295.db2.gz QBUDUPOWWVSKDA-UHFFFAOYSA-N 0 2 509.078 5.007 40 0 KKABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)sc2c1CCCC2 ZINC000225743312 572058147 /nfs/dbraw/zinc/05/81/47/572058147.db2.gz SYMJMUHHVMKOAO-UHFFFAOYSA-N 0 2 528.677 5.029 40 0 KKABLN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2Cl)c1 ZINC000408544029 572214110 /nfs/dbraw/zinc/21/41/10/572214110.db2.gz GQPSVOMMHZCCGG-UHFFFAOYSA-N 0 2 577.109 5.267 40 0 KKABLN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(Br)c1OC(C)C ZINC000101139964 1069699597 /nfs/dbraw/zinc/69/95/97/1069699597.db2.gz LUAYIIKIPRWPOL-UHFFFAOYSA-N 0 2 603.517 6.825 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cc(Br)cc(Br)c1O ZINC000101114924 1069699676 /nfs/dbraw/zinc/69/96/76/1069699676.db2.gz JPYCGOMDJPNAQP-UHFFFAOYSA-N 0 2 610.306 6.497 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2cccc(C(=O)OC(C)C)c2)o1)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000108423117 1069717463 /nfs/dbraw/zinc/71/74/63/1069717463.db2.gz XSGAZPCWODYNCB-UHFFFAOYSA-N 0 2 588.664 7.091 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(N(C)C)c(Br)c1 ZINC000108423179 1069718234 /nfs/dbraw/zinc/71/82/34/1069718234.db2.gz KOUYPIVRRTVOPQ-UHFFFAOYSA-N 0 2 558.480 6.095 40 0 KKABLN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(=O)c1cccs1 ZINC000108423294 1069720252 /nfs/dbraw/zinc/72/02/52/1069720252.db2.gz VOOGLGLGDDLZIL-UHFFFAOYSA-N 0 2 592.677 6.556 40 0 KKABLN CCCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC ZINC000108423324 1069720340 /nfs/dbraw/zinc/72/03/40/1069720340.db2.gz WTPFTOFDNCZUIN-UHFFFAOYSA-N 0 2 524.621 6.064 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cc(C)cc(C(C)(C)C)c1O ZINC000108423501 1069721863 /nfs/dbraw/zinc/72/18/63/1069721863.db2.gz OPRIXVYHYFOIBC-UHFFFAOYSA-N 0 2 522.649 6.578 40 0 KKABLN COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n21 ZINC000408958349 1070325801 /nfs/dbraw/zinc/32/58/01/1070325801.db2.gz VVJTXTSTXACMTF-WQLLJXGDSA-N 0 2 701.231 5.189 40 0 KKABLN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Br)c(O)c(Br)c4)c(=O)n32)c(OC)c1 ZINC000408976316 1070337162 /nfs/dbraw/zinc/33/71/62/1070337162.db2.gz FGWKTGZKVDGKBQ-VVNKCDPRSA-N 0 2 685.394 5.122 40 0 KKABLN O=c1[nH]c(-c2cc(I)c(O)c(I)c2)nc2sc3c(c21)CCCCCC3 ZINC000408989521 1070353855 /nfs/dbraw/zinc/35/38/55/1070353855.db2.gz KZHUPMGPJJALIR-UHFFFAOYSA-N 0 2 578.213 5.638 40 0 KKABLN CCCCOC1=CC[C@H](C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)C=C1 ZINC000408737125 1070951205 /nfs/dbraw/zinc/95/12/05/1070951205.db2.gz KIAHRHMPAOKJGA-HSZRJFAPSA-N 0 2 510.638 6.495 40 0 KKABLN CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(Br)c(O)c(Br)c4)c(=O)n32)cc1 ZINC000408920878 1071099634 /nfs/dbraw/zinc/09/96/34/1071099634.db2.gz LIYZIUMUFAZMTB-XQJRBFNUSA-N 0 2 638.403 5.139 40 0 KKABLN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)cc1 ZINC000408714524 1071475210 /nfs/dbraw/zinc/47/52/10/1071475210.db2.gz ADAYVNCQRQREMV-UHFFFAOYSA-N 0 2 603.788 5.199 40 0 KKABLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000408728926 1071596016 /nfs/dbraw/zinc/59/60/16/1071596016.db2.gz AULQSXHNBMKSPR-VVOOWDFBSA-N 0 2 723.237 6.051 40 0 KKABLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000408728924 1071596083 /nfs/dbraw/zinc/59/60/83/1071596083.db2.gz AULQSXHNBMKSPR-JUTHHCEFSA-N 0 2 723.237 6.051 40 0 KKABLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000408756670 1071637718 /nfs/dbraw/zinc/63/77/18/1071637718.db2.gz SDQNDCUCXZYPJM-HVUZKSCUSA-N 0 2 640.353 5.166 40 0 KKABLN O=c1/c(=C/c2cc(Br)c(O)c(Br)c2)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000408757641 1071711163 /nfs/dbraw/zinc/71/11/63/1071711163.db2.gz OGQQGOSURIWFKS-RWTNITNYSA-N 0 2 673.224 6.312 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Br)c1OCc1cccc2ccccc21 ZINC000409374274 1072638126 /nfs/dbraw/zinc/63/81/26/1072638126.db2.gz ZZCZVSLWYAGBSE-UHFFFAOYSA-N 0 2 701.621 9.178 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(I)c1OCc1ccc(Br)cc1 ZINC000409372619 1072644946 /nfs/dbraw/zinc/64/49/46/1072644946.db2.gz NNBHGBNPFSGVES-UHFFFAOYSA-N 0 2 791.484 9.020 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cccc(OCc3ccc(Cl)cc3)c2)cc1 ZINC000409371652 1072648278 /nfs/dbraw/zinc/64/82/78/1072648278.db2.gz JCYVYKDHLRRPLT-UHFFFAOYSA-N 0 2 577.084 7.907 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)ccc1OCc1ccccc1Cl ZINC000409371687 1072648336 /nfs/dbraw/zinc/64/83/36/1072648336.db2.gz JQIVRVMEFRYKSP-UHFFFAOYSA-N 0 2 621.137 8.306 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)cc1 ZINC000409369234 1072659725 /nfs/dbraw/zinc/65/97/25/1072659725.db2.gz IODXPSFMUZVFBU-UHFFFAOYSA-N 0 2 734.876 9.432 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cc(I)c(OCc3ccc(Br)cc3)c(I)c2)cc1 ZINC000409369190 1072659795 /nfs/dbraw/zinc/65/97/95/1072659795.db2.gz HFDPGKPATVMYBY-UHFFFAOYSA-N 0 2 873.327 9.226 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 ZINC000409369064 1072660981 /nfs/dbraw/zinc/66/09/81/1072660981.db2.gz ZTOROIDVMUVCET-UHFFFAOYSA-N 0 2 700.431 8.779 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(OCc3ccccc3)cc2)cc1 ZINC000409368242 1072666072 /nfs/dbraw/zinc/66/60/72/1072666072.db2.gz VKUDIKNTVUPAHN-UHFFFAOYSA-N 0 2 542.639 7.254 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cccc(OCc3ccc(Br)cc3)c2)cc1 ZINC000409367801 1072668758 /nfs/dbraw/zinc/66/87/58/1072668758.db2.gz GRBJVSSTVIOGNY-UHFFFAOYSA-N 0 2 621.535 8.017 40 0 KKABLN CCOC(=O)c1c(C)[nH]c2c1c1c(O)c3c(O)c(C)c4c(c23)C(=O)[C@](C)(O4)OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)C=CC=C(C)C(=O)N1 ZINC001260493777 1072918418 /nfs/dbraw/zinc/91/84/18/1072918418.db2.gz QHJZCLDQJWBCOB-AGBGPJNDSA-N 0 2 806.906 6.015 40 0 KKABLN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccc(Cl)cc1Cl ZINC000008440268 553036936 /nfs/dbraw/zinc/03/69/36/553036936.db2.gz PMKINBCXIVZTNG-RUZDIDTESA-N 0 2 574.295 7.468 40 0 KKABLN O=C1N[C@@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000016734222 553578550 /nfs/dbraw/zinc/57/85/50/553578550.db2.gz FOUTVWKATLFSRS-GJYPPUQNSA-N 0 2 504.408 5.131 40 0 KKABLN Cc1cc(Oc2ccc3nc(COc4ccc(C[C@H]5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N ZINC000033975064 553980301 /nfs/dbraw/zinc/98/03/01/553980301.db2.gz JCYNMRJCUYVDBC-HSZRJFAPSA-N 0 2 502.596 5.038 40 0 investigational KKABLN O=S(=O)(Nc1cc(Br)cc2cccnc21)c1cccc2c1cccc2S(=O)(=O)Nc1cc(Br)cc2cccnc21 ZINC000098001497 554052480 /nfs/dbraw/zinc/05/24/80/554052480.db2.gz DSWULMGUWICING-UHFFFAOYSA-N 0 2 698.418 7.063 40 0 KKABLN Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)cc2)c1 ZINC000100094065 554214370 /nfs/dbraw/zinc/21/43/70/554214370.db2.gz VMCNAHRJZGDXIK-UHFFFAOYSA-N 0 2 541.676 5.219 40 0 KKABLN Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000100096121 554217047 /nfs/dbraw/zinc/21/70/47/554217047.db2.gz JISMEGOUXVDMBG-UHFFFAOYSA-N 0 2 541.676 5.219 40 0 KKABLN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)c4ccc5c(c4)CCCC5)S3)[C@H](c3ccccc3)C2)cc1 ZINC000036633762 554229783 /nfs/dbraw/zinc/22/97/83/554229783.db2.gz GXDPRJZOTARLLV-YTMVLYRLSA-N 0 2 523.658 5.996 40 0 KKABLN COc1ccc(S(=O)(=O)Nc2nc(C)c(-c3csc(Nc4cccc(C(C)=O)c4)n3)s2)cc1 ZINC000040556518 554287618 /nfs/dbraw/zinc/28/76/18/554287618.db2.gz CWEFQABWTURCBI-UHFFFAOYSA-N 0 2 500.627 5.331 40 0 KKABLN Cc1cc(Br)cc(Br)c1OCC(=O)Nc1cc(Br)c(O)c(Br)c1 ZINC000100310077 554299524 /nfs/dbraw/zinc/29/95/24/554299524.db2.gz LCBQZFULMUVKCC-UHFFFAOYSA-N 0 2 572.873 5.768 40 0 KKABLN CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000059691204 554425507 /nfs/dbraw/zinc/42/55/07/554425507.db2.gz NOASGPGUUUIPEX-RPBOFIJWSA-N 0 2 561.063 5.695 40 0 KKABLN Cc1ccc(C(c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000100950215 554537267 /nfs/dbraw/zinc/53/72/67/554537267.db2.gz FAJYIJCCLDRAFF-URVSCSDFSA-N 0 2 574.684 7.213 40 0 KKABLN O=c1c(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2ccc(O)cc2)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000100950221 554537321 /nfs/dbraw/zinc/53/73/21/554537321.db2.gz JUSWRGOHBMWWSN-DNLKRGSKSA-N 0 2 576.656 6.610 40 0 KKABLN COc1cc(-c2ccc(NC(=O)C34CCC(C)(C(O)C3)C4(C)C)c(OC)c2)ccc1NC(=O)C12CCC(C)(C(O)C1)C2(C)C ZINC000100962282 554542621 /nfs/dbraw/zinc/54/26/21/554542621.db2.gz VHBCSGRAUCAZCJ-JBBSYDJTSA-N 0 2 604.788 6.402 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc(-c3ccc(Br)cc3)o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000101027809 554564289 /nfs/dbraw/zinc/56/42/89/554564289.db2.gz PNOZUVCDSAXPEI-UHFFFAOYSA-N 0 2 581.470 7.698 40 0 KKABLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3-c3ccccc3)cc2)nc(C)n1 ZINC000101037071 554566334 /nfs/dbraw/zinc/56/63/34/554566334.db2.gz DNDZLFWBSGIOEO-UHFFFAOYSA-N 0 2 627.796 6.170 40 0 KKABLN CCOc1ccc(C(c2c(C)[nH]n(-c3nc4ccccc4[nH]3)c2=O)c2c(C)[nH]n(-c3nc4ccccc4[nH]3)c2=O)cc1OC ZINC000101602685 554804502 /nfs/dbraw/zinc/80/45/02/554804502.db2.gz WIMGXRDRCGELOW-NDEPHWFRSA-N 0 2 590.644 5.014 40 0 KKABLN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1 ZINC000101621064 554809267 /nfs/dbraw/zinc/80/92/67/554809267.db2.gz HYDPNDYUBCCRGJ-VWLOTQADSA-N 0 2 505.405 6.161 40 0 KKABLN O=C(C(C(=O)c1ccccc1)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@@H](c3ccccc3)[C@H]3CCCC[C@@]31N=2)c1ccccc1 ZINC000102416531 554925168 /nfs/dbraw/zinc/92/51/68/554925168.db2.gz WSCAEWNQAUQUOU-GJMXWISPSA-N 0 2 598.746 7.768 40 0 KKABLN Cc1cccc(C)c1NC(=O)C(=O)C(=C(O)c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000102944898 555171488 /nfs/dbraw/zinc/17/14/88/555171488.db2.gz FTIDQNJBYQFDHN-YZNIXAGQSA-N 0 2 503.554 5.889 40 0 KKABLN Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)[nH+]c2C(=O)[O-])cnn1CC12CC3CC(CC(C3)C1)C2 ZINC000205644260 562875625 /nfs/dbraw/zinc/87/56/25/562875625.db2.gz QCQQONWEDCOTBV-UHFFFAOYSA-N 0 2 658.828 7.593 40 0 KKABLN CC(=O)N1c2cc(C)c(C)cc2-c2c(sn(-c3ccc(S(=O)(=O)Nc4nccs4)cc3)c2=S)C1(C)C ZINC000104014790 571371263 /nfs/dbraw/zinc/37/12/63/571371263.db2.gz IBINIKYSEFJYTM-UHFFFAOYSA-N 0 2 556.760 6.411 40 0 KKABLN O=C1N[C@H](c2cc(Br)c(O)c(Br)c2)Nc2c1sc(=S)n2-c1ccccc1 ZINC000105563150 571407539 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CC(C)[C@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383301 571467738 /nfs/dbraw/zinc/46/77/38/571467738.db2.gz HDXHASICBDXUSA-COCZKOEFSA-N 0 2 704.936 8.887 40 0 KKABLN COc1c(NS(=O)(=O)c2ccccc2)cc2c3c(cccc31)/C(=C1\Cc3cccc4c3c1cc(NS(=O)(=O)c1ccccc1)c4OC)C2 ZINC000150384144 571468134 /nfs/dbraw/zinc/46/81/34/571468134.db2.gz HYHGSYLXLXLJBA-NVQSTNCTSA-N 0 2 674.800 7.635 40 0 KKABLN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3Cl)c2=O)c2c(C)[nH]n(-c3ccccc3Cl)c2=O)c(Br)c(Br)c1OC ZINC000150523527 571520304 /nfs/dbraw/zinc/52/03/04/571520304.db2.gz UAOKTQGOEZCCSB-VWLOTQADSA-N 0 2 737.276 8.093 40 0 KKABLN O=c1/c(=C\c2cc(Br)c(O)c(Br)c2)sc2n1[C@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000163778701 571543323 /nfs/dbraw/zinc/54/33/23/571543323.db2.gz NXMIFXPQYIIIPF-LYRGBEMXSA-N 0 2 628.773 6.203 40 0 KKABLN CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)c2)cc1 ZINC000215942788 571588831 /nfs/dbraw/zinc/58/88/31/571588831.db2.gz GLKZCINAIZMVDH-UHFFFAOYSA-N 0 2 533.675 6.351 40 0 KKABLN CSc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1C(=O)N1CCCCCC1 ZINC000225343960 571703480 /nfs/dbraw/zinc/70/34/80/571703480.db2.gz WYJRAIVRWJZPSY-UHFFFAOYSA-N 0 2 534.754 5.369 40 0 KKABLN CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1c(Br)cc(Br)c([O-])c1Br ZINC000261362147 572104213 /nfs/dbraw/zinc/10/42/13/572104213.db2.gz GNAZCXMJHVZAQC-INIZCTEOSA-O 0 2 590.115 5.214 40 0 KKABLN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)cc4C)c3)cc2)c(OC)c1 ZINC000408547793 572227322 /nfs/dbraw/zinc/22/73/22/572227322.db2.gz NABQYLXLCCFTLQ-UHFFFAOYSA-N 0 2 630.144 5.828 40 0 KKABLN Cc1cccc(NC(=O)c2nc[nH]c2C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)c1 ZINC000095116613 1069685731 /nfs/dbraw/zinc/68/57/31/1069685731.db2.gz ABVKDFYTGHRDIE-UHFFFAOYSA-N 0 2 503.356 5.216 40 0 KKABLN Cc1cccc(NC(=O)c2[nH]cnc2C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)c1 ZINC000095116613 1069685735 /nfs/dbraw/zinc/68/57/35/1069685735.db2.gz ABVKDFYTGHRDIE-UHFFFAOYSA-N 0 2 503.356 5.216 40 0 KKABLN CCCOC(=O)c1ccc(-c2ccc(C(c3c(C)[nH]n(-c4ccccc4)c3=O)c3c(C)[nH]n(-c4ccccc4)c3=O)o2)cc1 ZINC000108423063 1069717578 /nfs/dbraw/zinc/71/75/78/1069717578.db2.gz BSHVAOPCSVDRDM-UHFFFAOYSA-N 0 2 588.664 7.093 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2ccc(C)c(Cl)c2)o1)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000108423077 1069717613 /nfs/dbraw/zinc/71/76/13/1069717613.db2.gz IVMPCZUSIHVCPZ-UHFFFAOYSA-N 0 2 551.046 7.488 40 0 KKABLN CCOc1ccc(Br)cc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000108423242 1069719174 /nfs/dbraw/zinc/71/91/74/1069719174.db2.gz RFQRFKUGQIFOEM-UHFFFAOYSA-N 0 2 559.464 6.427 40 0 KKABLN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(Cl)c1OC(C)C ZINC000108423429 1069721181 /nfs/dbraw/zinc/72/11/81/1069721181.db2.gz PSKVKAFHVVELRG-UHFFFAOYSA-N 0 2 559.066 6.715 40 0 KKABLN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(I)c1O ZINC000108423367 1069721224 /nfs/dbraw/zinc/72/12/24/1069721224.db2.gz MWFJDJMPPZHPBV-UHFFFAOYSA-N 0 2 608.436 5.585 40 0 KKABLN CCCCOc1c(Br)cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OCC ZINC000108423446 1069722128 /nfs/dbraw/zinc/72/21/28/1069722128.db2.gz PXEGLFKZFOOJBB-UHFFFAOYSA-N 0 2 631.571 7.606 40 0 KKABLN COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Br)c(O)c(Br)c4)c(=O)n32)cc1 ZINC000409091720 1070526915 /nfs/dbraw/zinc/52/69/15/1070526915.db2.gz TZSXQGYPRBGWND-XPCGLTFESA-N 0 2 655.368 5.113 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc(-c3cccc(C(F)(F)F)c3)o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409373640 1072624926 /nfs/dbraw/zinc/62/49/26/1072624926.db2.gz YDAUQKHNLDJTSN-UHFFFAOYSA-N 0 2 570.571 7.954 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1 ZINC000409371118 1072650685 /nfs/dbraw/zinc/65/06/85/1072650685.db2.gz FPSFCSHOIFDZJF-UHFFFAOYSA-N 0 2 577.084 7.907 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000409370737 1072652929 /nfs/dbraw/zinc/65/29/29/1072652929.db2.gz AVSIGFSRZKZASG-UHFFFAOYSA-N 0 2 734.478 9.722 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Br)c1OC ZINC000409368748 1072662551 /nfs/dbraw/zinc/66/25/51/1072662551.db2.gz KSJGZCNPLHEANU-UHFFFAOYSA-N 0 2 575.463 6.455 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cc(Br)c(OCc3ccc(Br)cc3)c(Br)c2)cc1 ZINC000409368682 1072664243 /nfs/dbraw/zinc/66/42/43/1072664243.db2.gz HRUAUSATLBBWIZ-UHFFFAOYSA-N 0 2 779.327 9.542 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)ccc1OCc1ccccc1 ZINC000409368403 1072665423 /nfs/dbraw/zinc/66/54/23/1072665423.db2.gz UHCUZLHCBTWGBY-UHFFFAOYSA-N 0 2 572.665 7.263 40 0 KKABLN O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000409409855 1072808675 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Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc(-c3ccc(Cl)cc3)o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409370666 1072652957 /nfs/dbraw/zinc/65/29/57/1072652957.db2.gz ADHMOABEEJAMRR-UHFFFAOYSA-N 0 2 537.019 7.588 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cc(I)c(OCc3ccccc3)c(I)c2)cc1 ZINC000409368646 1072663635 /nfs/dbraw/zinc/66/36/35/1072663635.db2.gz GDCZRSSLFDBJBB-UHFFFAOYSA-N 0 2 794.431 8.463 40 0 KKABLN CCOc1c(Br)cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1OC ZINC000409368478 1072664910 /nfs/dbraw/zinc/66/49/10/1072664910.db2.gz XWCJJODWLVXKHS-UHFFFAOYSA-N 0 2 589.490 6.845 40 0 KKABLN CCOC(=O)c1cccc(-c2ccc(C(c3c(=O)[nH][nH]c3-c3ccc(C)cc3)c3c(=O)[nH][nH]c3-c3ccc(C)cc3)o2)c1 ZINC000409367903 1072667746 /nfs/dbraw/zinc/66/77/46/1072667746.db2.gz JHJGUQSBUPAGFB-UHFFFAOYSA-N 0 2 574.637 7.112 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)cc1 ZINC000409367595 1072669422 /nfs/dbraw/zinc/66/94/22/1072669422.db2.gz BGIFBXCVMGAEAN-UHFFFAOYSA-N 0 2 734.876 9.432 40 0 KKABLN CCOc1ccc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c(OCC)c1 ZINC000409367661 1072669934 /nfs/dbraw/zinc/66/99/34/1072669934.db2.gz HPGAPMLIYPERLY-UHFFFAOYSA-N 0 2 524.621 6.472 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)ccc1OCc1ccccc1 ZINC000409367455 1072670335 /nfs/dbraw/zinc/67/03/35/1072670335.db2.gz AFBFIMLMPDTOJI-UHFFFAOYSA-N 0 2 586.692 7.653 40 0 KKABLN COC(=O)c1cc(-c2ccc(C(c3c(=O)[nH][nH]c3-c3ccc(C)cc3)c3c(=O)[nH][nH]c3-c3ccc(C)cc3)o2)ccc1Cl ZINC000409367525 1072671138 /nfs/dbraw/zinc/67/11/38/1072671138.db2.gz DCPXCDNUWKGRSB-UHFFFAOYSA-N 0 2 595.055 7.375 40 0 KKABLN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc5ccccc54)cc3)ccc2Cl)c1 ZINC000409411957 1072790997 /nfs/dbraw/zinc/79/09/97/1072790997.db2.gz OJTNZTDQCBMCKF-UHFFFAOYSA-N 0 2 620.152 6.964 40 0 KKABLN CCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NS(=O)(=O)c4cccc5cccnc54)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000004149995 1073201309 /nfs/dbraw/zinc/20/13/09/1073201309.db2.gz DTPHVVXDPOCBTF-WRRSEOMZSA-N 0 2 570.781 5.050 40 0 biogenic,in-vitro KKABLN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1I)c1ccc(Br)cc1 ZINC000001088547 551607056 /nfs/dbraw/zinc/60/70/56/551607056.db2.gz MVHPFWYDHDAICV-UHFFFAOYSA-N 0 2 581.233 5.541 40 0 KKABLN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 ZINC000001853885 551716056 /nfs/dbraw/zinc/71/60/56/551716056.db2.gz NGLQIOFVLWATFD-KNAJXNNHSA-N 0 2 572.731 7.100 40 0 KKABLN O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1F)c1ccccc1F ZINC000008810752 553148806 /nfs/dbraw/zinc/14/88/06/553148806.db2.gz ACQGOTGKFMXXOP-UHFFFAOYSA-N 0 2 514.937 6.464 40 0 KKABLN Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H]3C2=O)[C@@H]2[C@@H]4Sc3[nH]c(=O)sc3[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009408651 553256957 /nfs/dbraw/zinc/25/69/57/553256957.db2.gz OSQOMSNFRZOALU-NUNROCCHSA-N 0 2 509.052 5.076 40 0 KKABLN COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(Br)c(O)c(Br)c1 ZINC000032116487 553864911 /nfs/dbraw/zinc/86/49/11/553864911.db2.gz LMDQBKJELGJAQM-GORDUTHDSA-N 0 2 505.988 5.340 40 0 KKABLN CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1)c1cccc(Cl)c1Cl ZINC000100094590 554215111 /nfs/dbraw/zinc/21/51/11/554215111.db2.gz OGXMUBRIWQEISP-UHFFFAOYSA-N 0 2 611.554 5.469 40 0 KKABLN COc1c(Br)cc(Br)cc1C(=O)Nc1cc(Br)c(O)c(Br)c1 ZINC000100308909 554297835 /nfs/dbraw/zinc/29/78/35/554297835.db2.gz VLNIUOIJZBLUPV-UHFFFAOYSA-N 0 2 558.846 5.703 40 0 KKABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(OCCSc2ccccc2)cc1 ZINC000044900242 554308605 /nfs/dbraw/zinc/30/86/05/554308605.db2.gz LHRGHKPCTZKYRR-UHFFFAOYSA-N 0 2 511.650 5.367 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000100535430 554412045 /nfs/dbraw/zinc/41/20/45/554412045.db2.gz YKROLTSVPUWONV-UKILVPOCSA-N 0 2 505.405 6.364 40 0 KKABLN COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C2=NC(=O)[C@@H](CC(=O)c3ccc(F)cc3)S2)cc1 ZINC000059691187 554425252 /nfs/dbraw/zinc/42/52/52/554425252.db2.gz WPOHFODRMFJNKV-XRKRLSELSA-N 0 2 537.616 6.410 40 0 KKABLN CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc5ccccc5c4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000059691231 554425263 /nfs/dbraw/zinc/42/52/63/554425263.db2.gz CRFHZUCVJJIDJM-KYJUHHDHSA-N 0 2 606.704 6.203 40 0 KKABLN CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000059691200 554425272 /nfs/dbraw/zinc/42/52/72/554425272.db2.gz NOASGPGUUUIPEX-JWQCQUIFSA-N 0 2 561.063 5.695 40 0 KKABLN COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C2=NC(=O)[C@H](CC(=O)c3ccc(F)cc3)S2)cc1 ZINC000059691175 554425408 /nfs/dbraw/zinc/42/54/08/554425408.db2.gz WPOHFODRMFJNKV-PXJZQJOASA-N 0 2 537.616 6.410 40 0 KKABLN CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc5ccccc5c4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000059691227 554425430 /nfs/dbraw/zinc/42/54/30/554425430.db2.gz CRFHZUCVJJIDJM-XZWHSSHBSA-N 0 2 606.704 6.203 40 0 KKABLN CCOC(=O)c1cc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)ccc1Cl ZINC000060028272 554491709 /nfs/dbraw/zinc/49/17/09/554491709.db2.gz QVGIGNNFBSQYJM-VWLOTQADSA-N 0 2 529.445 6.197 40 0 KKABLN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)ccc2Cl)c1 ZINC000060028753 554495300 /nfs/dbraw/zinc/49/53/00/554495300.db2.gz SEAROPMVULSPQP-UHFFFAOYSA-N 0 2 571.080 5.206 40 0 KKABLN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1ccccc1Cl ZINC000100922649 554522553 /nfs/dbraw/zinc/52/25/53/554522553.db2.gz CKGVYFJWVYPNMR-NSOVKSMOSA-N 0 2 527.068 6.735 40 0 KKABLN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccc2c(c1)OCO2 ZINC000100927450 554524674 /nfs/dbraw/zinc/52/46/74/554524674.db2.gz BPAQZTOVPIYXGP-DQEYMECFSA-N 0 2 549.414 5.884 40 0 KKABLN O=c1c(C(c2cccs2)c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000100950210 554537288 /nfs/dbraw/zinc/53/72/88/554537288.db2.gz ZFWTWGGDGOPAKF-FIRIVFDPSA-N 0 2 566.686 6.966 40 0 KKABLN CCOc1c(Br)cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC ZINC000100962452 554542751 /nfs/dbraw/zinc/54/27/51/554542751.db2.gz KUOHBLKTHLZYIZ-UHFFFAOYSA-N 0 2 589.490 6.436 40 0 KKABLN CCOc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000101037248 554566456 /nfs/dbraw/zinc/56/64/56/554566456.db2.gz BJVCWNSLILYPLN-UHFFFAOYSA-N 0 2 622.754 5.233 40 0 KKABLN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(F)cc2)c1=O)c1ccc(Cl)cc1Cl ZINC000101622832 554810309 /nfs/dbraw/zinc/81/03/09/554810309.db2.gz BCKSNOJYFXKLQR-UKILVPOCSA-N 0 2 541.385 6.642 40 0 KKABLN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 ZINC000105285020 571392589 /nfs/dbraw/zinc/39/25/89/571392589.db2.gz JQRNTFXZKMIFLI-UHFFFAOYSA-N 0 2 600.118 5.819 40 0 KKABLN O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 ZINC000106116938 571411371 /nfs/dbraw/zinc/41/13/71/571411371.db2.gz VQBNWRNZYUMVMU-MHZLTWQESA-N 0 2 533.631 5.107 40 0 KKABLN O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1Cc1ccc(Br)cc1 ZINC000106723862 571416100 /nfs/dbraw/zinc/41/61/00/571416100.db2.gz FXEDPNLNYYPCFB-AUWJEWJLSA-N 0 2 548.050 5.916 40 0 KKABLN Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(Br)cc(Br)c(O)c2Br)c(=O)n(-c2ccccc2)n1C ZINC000150360230 571463723 /nfs/dbraw/zinc/46/37/23/571463723.db2.gz ODRCGKYHKCBMQM-UHFFFAOYSA-N 0 2 717.256 6.456 40 0 KKABLN Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2cc(Br)c(O)c(Br)c2)c(=O)n(-c2ccccc2)n1C ZINC000150360220 571463731 /nfs/dbraw/zinc/46/37/31/571463731.db2.gz TWMVVJCTIGXGSU-UHFFFAOYSA-N 0 2 638.360 5.693 40 0 KKABLN O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000150382937 571467471 /nfs/dbraw/zinc/46/74/71/571467471.db2.gz JDMAUSJFVWZWOD-AWSIMMLFSA-N 0 2 768.979 9.180 40 0 KKABLN CC(C)C[C@@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150382737 571467484 /nfs/dbraw/zinc/46/74/84/571467484.db2.gz ZFKMFFGWWFWQDV-OCQXTOTRSA-N 0 2 718.963 9.278 40 0 KKABLN C[C@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383303 571467669 /nfs/dbraw/zinc/46/76/69/571467669.db2.gz STRALUBHIWMABJ-FRQQJOPASA-N 0 2 676.882 8.251 40 0 KKABLN O=C([O-])CNC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000150383312 571467765 /nfs/dbraw/zinc/46/77/65/571467765.db2.gz DOIPUVJGKFTBJE-LDLOPFEMSA-N 0 2 662.855 7.863 40 0 KKABLN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000150427955 571492003 /nfs/dbraw/zinc/49/20/03/571492003.db2.gz FNBVZXFDAYPWHQ-UHFFFAOYSA-N 0 2 634.761 5.879 40 0 KKABLN O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 ZINC000150440867 571498185 /nfs/dbraw/zinc/49/81/85/571498185.db2.gz NAFXUAAORPCBHA-UHFFFAOYSA-N 0 2 669.406 6.391 40 0 KKABLN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3Cl)c2=O)c2c(C)[nH]n(-c3ccccc3Cl)c2=O)c(Br)c(Br)c1OC ZINC000150523529 571520299 /nfs/dbraw/zinc/52/02/99/571520299.db2.gz UAOKTQGOEZCCSB-RUZDIDTESA-N 0 2 737.276 8.093 40 0 KKABLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000164551871 571549845 /nfs/dbraw/zinc/54/98/45/571549845.db2.gz OABKNVGLJVAVPZ-BQKWAYIGSA-N 0 2 670.379 5.175 40 0 KKABLN CCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1cc(Br)c(O)c(Br)c1 ZINC000261364080 572106448 /nfs/dbraw/zinc/10/64/48/572106448.db2.gz JCEYWBXVBUQXPJ-GOSISDBHSA-O 0 2 539.273 5.232 40 0 KKABLN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(Cl)cc(Cl)c4)cc3)ccc2Cl)c1 ZINC000408547909 572227407 /nfs/dbraw/zinc/22/74/07/572227407.db2.gz OMEAVKPCPANVPG-UHFFFAOYSA-N 0 2 624.955 6.809 40 0 KKABLN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4cccc(C)c4)c3)cc2)c1 ZINC000408549045 572230734 /nfs/dbraw/zinc/23/07/34/572230734.db2.gz WCNCRSZPJDHBFP-UHFFFAOYSA-N 0 2 595.699 5.175 40 0 KKABLN COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 ZINC000070701106 1069682216 /nfs/dbraw/zinc/68/22/16/1069682216.db2.gz QEJFEIOBCOMMKR-QUSHVPDCSA-N 0 2 609.720 5.041 40 0 KKABLN CCCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OCC ZINC000108423269 1069719145 /nfs/dbraw/zinc/71/91/45/1069719145.db2.gz NOXFSWMCZIDJEZ-UHFFFAOYSA-N 0 2 538.648 6.454 40 0 KKABLN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(C)=O ZINC000108423282 1069719421 /nfs/dbraw/zinc/71/94/21/1069719421.db2.gz USJLDIVJGKEGRJ-UHFFFAOYSA-N 0 2 538.604 5.590 40 0 KKABLN CCCCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC ZINC000108423313 1069720224 /nfs/dbraw/zinc/72/02/24/1069720224.db2.gz JSHOGLIFEAZDTD-UHFFFAOYSA-N 0 2 538.648 6.454 40 0 KKABLN CCCOc1c(Br)cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OCC ZINC000108423405 1069721256 /nfs/dbraw/zinc/72/12/56/1069721256.db2.gz DOSXSXWGSBCYIP-UHFFFAOYSA-N 0 2 617.544 7.216 40 0 KKABLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000409002180 1070378553 /nfs/dbraw/zinc/37/85/53/1070378553.db2.gz YRAZJPPLBDYXAF-WDONWYDGSA-N 0 2 670.379 5.175 40 0 KKABLN O=S(=O)(Nc1cccc2ccccc21)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000409178961 1070594725 /nfs/dbraw/zinc/59/47/25/1070594725.db2.gz LIKYSDKULAQIMN-UHFFFAOYSA-N 0 2 507.420 5.748 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)ccc1OCc1ccc(Br)cc1 ZINC000409373043 1070896447 /nfs/dbraw/zinc/89/64/47/1070896447.db2.gz SITMPBDSWPOBSF-UHFFFAOYSA-N 0 2 651.561 8.025 40 0 KKABLN COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Br)c(O)c(Br)c4)c(=O)n32)c(OC)c1 ZINC000408976312 1071471896 /nfs/dbraw/zinc/47/18/96/1071471896.db2.gz FGWKTGZKVDGKBQ-PLQXQRLBSA-N 0 2 685.394 5.122 40 0 KKABLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408993811 1071562175 /nfs/dbraw/zinc/56/21/75/1071562175.db2.gz GCHLHTGXMIXNPY-QFDNUGPTSA-N 0 2 682.434 6.290 40 0 KKABLN COc1ccc(Cl)cc1NC1NC(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)S1 ZINC000408802301 1071911932 /nfs/dbraw/zinc/91/19/32/1071911932.db2.gz YCXVSAKPDRQLSU-UHFFFAOYSA-N 0 2 519.622 5.342 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(OCc3cccc4ccccc43)c(Br)c2)cc1 ZINC000409373620 1072624793 /nfs/dbraw/zinc/62/47/93/1072624793.db2.gz WQPUFSZAVDNETF-UHFFFAOYSA-N 0 2 671.595 9.170 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409373512 1072641845 /nfs/dbraw/zinc/64/18/45/1072641845.db2.gz UZPAMZGYWTVDBL-UHFFFAOYSA-N 0 2 571.464 8.242 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccccc2I)cc1 ZINC000409373105 1072642985 /nfs/dbraw/zinc/64/29/85/1072642985.db2.gz PNJDYENIBHFWCA-UHFFFAOYSA-N 0 2 562.411 6.280 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(OC(C)C)cc2OC(C)C)cc1 ZINC000409371896 1072648327 /nfs/dbraw/zinc/64/83/27/1072648327.db2.gz MBXYLOOIWZHYLS-UHFFFAOYSA-N 0 2 552.675 7.249 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(I)c1OCc1ccccc1 ZINC000409371343 1072649275 /nfs/dbraw/zinc/64/92/75/1072649275.db2.gz HVNHZIRQIIKIHN-UHFFFAOYSA-N 0 2 712.588 8.257 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)ccc1OCc1cccc2ccccc21 ZINC000409370644 1072652441 /nfs/dbraw/zinc/65/24/41/1072652441.db2.gz BSTGTXJOKSUQAR-UHFFFAOYSA-N 0 2 636.752 8.806 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Cl)c1O ZINC000409368273 1072666638 /nfs/dbraw/zinc/66/66/38/1072666638.db2.gz WLUUDDQTSTUWIJ-UHFFFAOYSA-N 0 2 531.012 6.433 40 0 KKABLN CCOc1c(I)cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1OC ZINC000409367730 1072668345 /nfs/dbraw/zinc/66/83/45/1072668345.db2.gz JQDNRWMGRVOGKL-UHFFFAOYSA-N 0 2 636.490 6.687 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(I)c1OCc1cccc2ccccc21 ZINC000409367476 1072670364 /nfs/dbraw/zinc/67/03/64/1072670364.db2.gz AZZQXCDWKKJBOE-UHFFFAOYSA-N 0 2 748.621 9.020 40 0 KKABLN Cc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c(C)n1S(=O)(=O)c1ccccc1 ZINC000013586026 553476811 /nfs/dbraw/zinc/47/68/11/553476811.db2.gz IGQXYSOLRCMIRW-UHFFFAOYSA-N 0 2 517.028 5.588 40 0 KKABLN O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C/c1cc2c(cc1Cl)OCO2 ZINC000015231259 553530126 /nfs/dbraw/zinc/53/01/26/553530126.db2.gz RFLUJRRIPDCZRY-ODCIPOBUSA-N 0 2 504.970 5.203 40 0 KKABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1 ZINC000017297512 553592622 /nfs/dbraw/zinc/59/26/22/553592622.db2.gz HKRNFCAGBKRKKF-JWGURIENSA-N 0 2 539.038 5.007 40 0 KKABLN COc1ccccc1C[NH+](Cc1ccccc1OC)C[C@@H]1C=C(C)[C@H](Cc2[nH]c3cccc(C)c3[nH+]2)C[C@H]1C(C)C ZINC000077262092 553655242 /nfs/dbraw/zinc/65/52/42/553655242.db2.gz ZDQRMYHRUPZHQB-CHQNGUEUSA-N 0 2 551.775 7.988 40 0 biogenic,in-vitro KKABLN S=C(Nc1ccccc1)Nc1ccccc1S[C@@H](C=CNN=C1NN=C(c2ccccc2)[C@@H](c2ccccc2)N1)c1ccccc1 ZINC000082190154 553675673 /nfs/dbraw/zinc/67/56/73/553675673.db2.gz ZJUYMFOFJRHRBN-IHNJYXAOSA-N 0 2 639.854 8.042 40 0 KKABLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1cc(I)ccc1Cl ZINC000032118870 553865237 /nfs/dbraw/zinc/86/52/37/553865237.db2.gz SJNUKAYKFNAPOS-UHFFFAOYSA-N 0 2 501.560 5.084 40 0 KKABLN O=C(C[C@H]1SC(=O)NC1=O)Oc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000098047129 554146991 /nfs/dbraw/zinc/14/69/91/554146991.db2.gz MUYNTSPHTINIKT-WHSBFGAESA-N 0 2 578.444 5.339 40 0 KKABLN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000036619637 554226276 /nfs/dbraw/zinc/22/62/76/554226276.db2.gz RFBKPVJPZWIHKV-NDEPHWFRSA-N 0 2 527.577 5.419 40 0 KKABLN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)c4ccc5c(c4)CCCC5)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000036633765 554229768 /nfs/dbraw/zinc/22/97/68/554229768.db2.gz GXDPRJZOTARLLV-XRKRLSELSA-N 0 2 523.658 5.996 40 0 KKABLN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)c4ccc5c(c4)CCCC5)S3)[C@H](c3ccccc3)C2)cc1 ZINC000036633764 554229852 /nfs/dbraw/zinc/22/98/52/554229852.db2.gz GXDPRJZOTARLLV-LMSSTIIKSA-N 0 2 523.658 5.996 40 0 KKABLN CC(C)[C@H](C(=O)c1ccc(Br)cc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)c1ccccc1 ZINC000100150353 554231355 /nfs/dbraw/zinc/23/13/55/554231355.db2.gz FLUYOYPCMZGMGR-HJOGWXRNSA-N 0 2 570.277 6.868 40 0 KKABLN COc1ccc([C@H](Nc2ccc3ccccc3c2)[C@H](C(=O)c2cccs2)C(=O)C(F)(F)F)cc1OC ZINC000100538446 554412481 /nfs/dbraw/zinc/41/24/81/554412481.db2.gz XHSRUUGDQQFLQR-RPWUZVMVSA-N 0 2 513.537 6.702 40 0 KKABLN COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000059691209 554425290 /nfs/dbraw/zinc/42/52/90/554425290.db2.gz AHLVUUYQHIHCOK-IZLXSDGUSA-N 0 2 569.086 6.680 40 0 KKABLN COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000059691216 554425329 /nfs/dbraw/zinc/42/53/29/554425329.db2.gz AHLVUUYQHIHCOK-VSGBNLITSA-N 0 2 569.086 6.680 40 0 KKABLN CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000059691193 554425465 /nfs/dbraw/zinc/42/54/65/554425465.db2.gz NOASGPGUUUIPEX-LOSJGSFVSA-N 0 2 561.063 5.695 40 0 KKABLN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3Cl)cc2)c1 ZINC000059852694 554452439 /nfs/dbraw/zinc/45/24/39/554452439.db2.gz CVHYZPGVQGWDIU-UHFFFAOYSA-N 0 2 602.090 5.211 40 0 KKABLN Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)cc1 ZINC000060028263 554491761 /nfs/dbraw/zinc/49/17/61/554491761.db2.gz JLTQJYHJRSLMAM-UHFFFAOYSA-N 0 2 540.685 6.601 40 0 KKABLN COc1cc(C2=[NH+]c3ccc(Br)cc3[C@H](c3ccccc3Cl)N2CC(=O)[O-])cc(OC)c1OC ZINC000100857775 554494056 /nfs/dbraw/zinc/49/40/56/554494056.db2.gz QOUKPUKESBYMSG-QHCPKHFHSA-N 0 2 545.817 5.696 40 0 KKABLN COc1cc(O)c2c(c1)oc(-c1ccc(O)cc1)c(-c1c(=O)cc(O)c3c(O)cc(-c4ccc(O)cc4)oc1-3)c2=O ZINC000067911340 554536887 /nfs/dbraw/zinc/53/68/87/554536887.db2.gz HDUZOHKOFFWLBU-UHFFFAOYSA-N 0 2 552.491 5.437 40 0 biogenic,in-vitro KKABLN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=C(O)c1ccc(Br)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000101064319 554571093 /nfs/dbraw/zinc/57/10/93/554571093.db2.gz YJUDNCXMAMUTNM-CLWMVSBGSA-N 0 2 589.489 6.695 40 0 KKABLN CC1(C)CC(C)(c2ccc(Cl)cc2)c2cccc3c2N1C(=O)C31SCC(=O)N1c1ccc(Oc2ccccc2)cc1 ZINC000101319097 554726642 /nfs/dbraw/zinc/72/66/42/554726642.db2.gz IVZYZDGADZWLGI-SZAHLOSFSA-N 0 2 581.137 7.900 40 0 KKABLN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1cccc(O)c1 ZINC000101620046 554808372 /nfs/dbraw/zinc/80/83/72/554808372.db2.gz TWZRVXDHQOQAQT-VWLOTQADSA-N 0 2 521.404 5.866 40 0 KKABLN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(Br)c1O ZINC000101620439 554809154 /nfs/dbraw/zinc/80/91/54/554809154.db2.gz IIXABSQWENSRHU-RUZDIDTESA-N 0 2 561.436 5.331 40 0 KKABLN O=C(CSc1nc2ccc(NC(=O)CSc3nc4ccccc4s3)cc2s1)Nc1ccc(F)cc1 ZINC000103770923 555474781 /nfs/dbraw/zinc/47/47/81/555474781.db2.gz IZCUVQXUSAJBEA-UHFFFAOYSA-N 0 2 540.692 6.507 40 0 KKABLN Nc1ccc2nc(SCC(=O)Nc3ccc4nc(SCC(=O)Nc5ccc(F)cc5)sc4c3)sc2c1 ZINC000103770953 555474784 /nfs/dbraw/zinc/47/47/84/555474784.db2.gz YHHDIZSNWLTQQR-UHFFFAOYSA-N 0 2 555.707 6.089 40 0 KKABLN Cc1cc2c(cc1C)N(C(=O)C(C)C)C(C)(C)c1sn(-c3ccc(S(=O)(=O)Nc4nccs4)cc3)c(=S)c1-2 ZINC000104015232 571371244 /nfs/dbraw/zinc/37/12/44/571371244.db2.gz DRWUWJSREOZAMO-UHFFFAOYSA-N 0 2 584.814 7.047 40 0 KKABLN COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc(Cl)c(O)c(Br)c4)c(=O)n32)c1 ZINC000104944952 571388451 /nfs/dbraw/zinc/38/84/51/571388451.db2.gz DBUHWWBKLOWSBL-JGTYQCAFSA-N 0 2 610.917 5.004 40 0 KKABLN Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC[N@@H+]2C[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000150338934 571457200 /nfs/dbraw/zinc/45/72/00/571457200.db2.gz IHIUGIVXARLYHP-HXAGEGRHSA-N 0 2 638.657 7.104 40 0 in-man KKABLN Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC[N@H+]2C[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000150338934 571457201 /nfs/dbraw/zinc/45/72/01/571457201.db2.gz IHIUGIVXARLYHP-HXAGEGRHSA-N 0 2 638.657 7.104 40 0 in-man KKABLN CC(C)C[C@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150382739 571467423 /nfs/dbraw/zinc/46/74/23/571467423.db2.gz ZFKMFFGWWFWQDV-MJPWBCPGSA-N 0 2 718.963 9.278 40 0 KKABLN CC(C)C[C@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150382736 571467425 /nfs/dbraw/zinc/46/74/25/571467425.db2.gz ZFKMFFGWWFWQDV-WZYYJWNZSA-N 0 2 718.963 9.278 40 0 KKABLN COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 ZINC000150395564 571476016 /nfs/dbraw/zinc/47/60/16/571476016.db2.gz NHCRSLCEPUWJAJ-UHFFFAOYSA-N 0 2 666.185 5.447 40 0 KKABLN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cc(C)ccc4C)c3)cc2)c1 ZINC000150435796 571495816 /nfs/dbraw/zinc/49/58/16/571495816.db2.gz NDQOZLNUOYRGCZ-UHFFFAOYSA-N 0 2 630.144 5.828 40 0 KKABLN CCOc1ccc2nc(NS(=O)(=O)c3cc(S(=O)(=O)Nc4nc5ccc(OCC)cc5s4)c(OC)cc3OC)sc2c1 ZINC000150583656 571521800 /nfs/dbraw/zinc/52/18/00/571521800.db2.gz VMVKJVUVAYYRLZ-UHFFFAOYSA-N 0 2 650.782 5.322 40 0 KKABLN COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cc(Br)c(O)c(Br)c5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000166165363 571552374 /nfs/dbraw/zinc/55/23/74/571552374.db2.gz WPGZXISGXKSWTC-CBYYHRJHSA-N 0 2 624.354 5.558 40 0 KKABLN COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4cc(Br)c(O)c(Br)c4)c(=O)n31)c1ccccc1CC2 ZINC000167546236 571552807 /nfs/dbraw/zinc/55/28/07/571552807.db2.gz UQAGSRXLEPOYQT-PNZYDNNZSA-N 0 2 624.354 5.558 40 0 KKABLN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3Cl)cc2)c1 ZINC000216320478 571594816 /nfs/dbraw/zinc/59/48/16/571594816.db2.gz GXLVYFDCBPTQRM-UHFFFAOYSA-N 0 2 616.117 5.520 40 0 KKABLN CC(C)CSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)s1 ZINC000225795478 572070078 /nfs/dbraw/zinc/07/00/78/572070078.db2.gz RZGYFRSVJJSGCD-UHFFFAOYSA-N 0 2 527.118 5.165 40 0 KKABLN O=c1sc2cc(S(=O)(=O)Nc3nnc(SCc4ccccc4)s3)ccc2n1Cc1ccc(Cl)cc1 ZINC000225795532 572070618 /nfs/dbraw/zinc/07/06/18/572070618.db2.gz IZKNZUGTSZOSJZ-UHFFFAOYSA-N 0 2 561.135 5.709 40 0 KKABLN CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1cc(Br)ccc1OCC(=O)[O-] ZINC000261363663 572105947 /nfs/dbraw/zinc/10/59/47/572105947.db2.gz VIACKQFYUDRLBL-QFIPXVFZSA-O 0 2 546.467 5.007 40 0 KKABLN O=c1[nH]c(SCc2ccccc2Cl)n[n+]2c1-c1ccccc1N[C@H]2c1c(Br)cc(Br)c([O-])c1Br ZINC000261365098 572107215 /nfs/dbraw/zinc/10/72/15/572107215.db2.gz QAMKXGORVMRNLZ-OAQYLSRUSA-O 0 2 686.631 7.048 40 0 KKABLN O=C([O-])COc1ccc(Br)cc1[C@@H]1Nc2ccccc2-c2c(=O)[nH]c(SCc3ccccc3Cl)n[n+]21 ZINC000261366340 572109239 /nfs/dbraw/zinc/10/92/39/572109239.db2.gz YZBXSBKLZTXYRJ-HSZRJFAPSA-O 0 2 586.875 5.281 40 0 KKABLN O=C(C[C@@H]1SC(=O)NC1=O)Oc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000245241678 572215849 /nfs/dbraw/zinc/21/58/49/572215849.db2.gz MNRIVXVRXYGEBH-VIICAESSSA-N 0 2 533.993 5.229 40 0 KKABLN O=C(C[C@@H]1SC(=O)NC1=O)Oc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000245241677 572215979 /nfs/dbraw/zinc/21/59/79/572215979.db2.gz MNRIVXVRXYGEBH-JJTGBXKASA-N 0 2 533.993 5.229 40 0 KKABLN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4C)c3)cc2)c(OC)c1 ZINC000408546118 572222198 /nfs/dbraw/zinc/22/21/98/572222198.db2.gz CINXHHZJTRFDBM-UHFFFAOYSA-N 0 2 630.144 5.828 40 0 KKABLN Cc1[nH]n(-c2ccccc2Br)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2Br)c1=O)c1ccc(Br)cc1 ZINC000248034020 572252802 /nfs/dbraw/zinc/25/28/02/572252802.db2.gz MTQMJWOUZYTNMD-LNWKWYTESA-N 0 2 673.203 7.136 40 0 KKABLN O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000257273445 572313203 /nfs/dbraw/zinc/31/32/03/572313203.db2.gz NGPRLMGEMUQWMH-UHFFFAOYSA-N 0 2 509.012 5.998 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(N2CCOCC2)cc1 ZINC000108423185 1069718578 /nfs/dbraw/zinc/71/85/78/1069718578.db2.gz YHMCWQZIHSAPRP-UHFFFAOYSA-N 0 2 521.621 5.103 40 0 KKABLN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(Br)c1OCC ZINC000108423413 1069720873 /nfs/dbraw/zinc/72/08/73/1069720873.db2.gz GDIPMXHODVYRMS-UHFFFAOYSA-N 0 2 603.517 6.826 40 0 KKABLN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(Cl)c1OC ZINC000108423423 1069721158 /nfs/dbraw/zinc/72/11/58/1069721158.db2.gz GYLGLTJONWVDNQ-UHFFFAOYSA-N 0 2 545.039 6.327 40 0 KKABLN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000409175292 1069794928 /nfs/dbraw/zinc/79/49/28/1069794928.db2.gz ZSUFNCITQZGKFR-UHFFFAOYSA-N 0 2 505.832 5.557 40 0 KKABLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000409001020 1070376674 /nfs/dbraw/zinc/37/66/74/1070376674.db2.gz ZUCCVRNDBIIDAJ-BQKWAYIGSA-N 0 2 686.447 5.888 40 0 KKABLN COC(=O)c1ccccc1-c1ccc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)o1 ZINC000409372598 1070895946 /nfs/dbraw/zinc/89/59/46/1070895946.db2.gz NBRDJZFXCKNBAZ-UHFFFAOYSA-N 0 2 560.610 6.722 40 0 KKABLN CCOC(=O)c1c2c(sc1NS(=O)(=O)c1ccc(SC)c(C(=O)N3CCCCCC3)c1)CCCC2 ZINC000408714557 1071475194 /nfs/dbraw/zinc/47/51/94/1071475194.db2.gz DNQSINBMCZGKMR-UHFFFAOYSA-N 0 2 536.741 5.343 40 0 KKABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc43)cc2)c(Cl)c1Cl ZINC000409117576 1072446006 /nfs/dbraw/zinc/44/60/06/1072446006.db2.gz PHQHRVPHDIMYOD-UHFFFAOYSA-N 0 2 537.446 5.757 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Br)c1OCc1cccc2ccccc21 ZINC000409373970 1072639990 /nfs/dbraw/zinc/63/99/90/1072639990.db2.gz WIVYGJCIEUVJKC-UHFFFAOYSA-N 0 2 715.648 9.568 40 0 KKABLN Cc1ccc(COc2cccc(C(c3c(=O)[nH][nH]c3-c3ccc(C)cc3)c3c(=O)[nH][nH]c3-c3ccc(C)cc3)c2)cc1 ZINC000409373326 1072642298 /nfs/dbraw/zinc/64/22/98/1072642298.db2.gz UILUNUYJZDQCPW-UHFFFAOYSA-N 0 2 556.666 7.562 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cc(I)c(O)c(I)c2)cc1 ZINC000409372291 1072646014 /nfs/dbraw/zinc/64/60/14/1072646014.db2.gz MKWDUSXPWDARGV-UHFFFAOYSA-N 0 2 704.306 6.590 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccccc1Cl ZINC000409371192 1072651309 /nfs/dbraw/zinc/65/13/09/1072651309.db2.gz GXXPPYHTRJWPGH-UHFFFAOYSA-N 0 2 700.033 9.069 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1 ZINC000409370779 1072651788 /nfs/dbraw/zinc/65/17/88/1072651788.db2.gz DTTUJHFSZUUQSX-UHFFFAOYSA-N 0 2 700.431 8.779 40 0 KKABLN CCOC(=O)COc1ccc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409369887 1072656433 /nfs/dbraw/zinc/65/64/33/1072656433.db2.gz GZFGLCZLXZXWGH-UHFFFAOYSA-N 0 2 538.604 5.617 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1 ZINC000409369470 1072658015 /nfs/dbraw/zinc/65/80/15/1072658015.db2.gz ONECVMPLOCBWIO-UHFFFAOYSA-N 0 2 611.529 8.561 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(I)c1OCc1cccc2ccccc21 ZINC000409368762 1072662650 /nfs/dbraw/zinc/66/26/50/1072662650.db2.gz LGNXRCKISHJJGM-UHFFFAOYSA-N 0 2 762.648 9.411 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccc(Br)cc1 ZINC000409368778 1072662682 /nfs/dbraw/zinc/66/26/82/1072662682.db2.gz LYPLZVDHCJAFFW-UHFFFAOYSA-N 0 2 744.484 9.178 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000409368201 1072666136 /nfs/dbraw/zinc/66/61/36/1072666136.db2.gz PGFNEPBSJPPYSP-UHFFFAOYSA-N 0 2 767.451 9.174 40 0 KKABLN COc1cc(OC)c(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1Cl ZINC000409367815 1072668741 /nfs/dbraw/zinc/66/87/41/1072668741.db2.gz HDQKLMRJGONFMC-UHFFFAOYSA-N 0 2 531.012 6.346 40 0 KKABLN O=S(=O)(Nc1cccc(Cl)c1Cl)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000409182766 1072788915 /nfs/dbraw/zinc/78/89/15/1072788915.db2.gz OBOCTYFZJHPWDI-UHFFFAOYSA-N 0 2 526.250 5.902 40 0 KKABLN O=C(Nc1cc(C(=O)c2ccc(Cl)cc2)c(Cl)cc1Cl)c1cc(Br)cc(Br)c1O ZINC000001919879 551734293 /nfs/dbraw/zinc/73/42/93/551734293.db2.gz DEJFKJWSPJCZGD-UHFFFAOYSA-N 0 2 578.471 7.361 40 0 KKABLN O=C1Nc2ccc(I)cc2/C1=C\c1cc(Br)c(O)c(Br)c1 ZINC000003874852 552421357 /nfs/dbraw/zinc/42/13/57/552421357.db2.gz LMXYVLFTZRPNRV-XCVCLJGOSA-N 0 2 520.946 5.015 40 0 in-vitro KKABLN O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1F)c1ccc(F)cc1 ZINC000008810917 553148803 /nfs/dbraw/zinc/14/88/03/553148803.db2.gz KPYCUHVEMCENAJ-UHFFFAOYSA-N 0 2 514.937 6.464 40 0 KKABLN S=C(Nc1ccccc1)Nc1ccccc1S[C@@H](C=CNN=C1NN=C(c2ccccc2)[C@H](c2ccccc2)N1)c1ccccc1 ZINC000082190157 553675684 /nfs/dbraw/zinc/67/56/84/553675684.db2.gz ZJUYMFOFJRHRBN-JLFXZCIWSA-N 0 2 639.854 8.042 40 0 KKABLN COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000028066531 553837763 /nfs/dbraw/zinc/83/77/63/553837763.db2.gz FBWQXRUOQQVPQM-DNQXCXABSA-N 0 2 519.026 5.527 40 0 KKABLN Cc1cc(Oc2ccc3nc(COc4ccc(C[C@@H]5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N ZINC000033975065 553980399 /nfs/dbraw/zinc/98/03/99/553980399.db2.gz JCYNMRJCUYVDBC-QHCPKHFHSA-N 0 2 502.596 5.038 40 0 investigational KKABLN Cc1ccc(C)c(C(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000036633840 554230123 /nfs/dbraw/zinc/23/01/23/554230123.db2.gz VJPYDPKQMAASON-RSXGOPAZSA-N 0 2 502.039 6.379 40 0 KKABLN CC(C)[C@H](C(=O)c1ccc(Br)cc1)[C@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)c1ccccc1 ZINC000100150355 554231359 /nfs/dbraw/zinc/23/13/59/554231359.db2.gz FLUYOYPCMZGMGR-VXNXHJTFSA-N 0 2 570.277 6.868 40 0 KKABLN CCCCOC(=O)c1cc(Nc2nc3cc(OC)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1Cl ZINC000100164277 554235636 /nfs/dbraw/zinc/23/56/36/554235636.db2.gz UQRVXOYWYIJEIW-UHFFFAOYSA-N 0 2 575.474 6.447 40 0 KKABLN COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CC[NH2+][C@@H]5C2)CC[N@@H+]1C ZINC000038151009 554271374 /nfs/dbraw/zinc/27/13/74/554271374.db2.gz DJAWTLHBPPQMPV-SXOMAYOGSA-N 0 2 562.666 6.909 40 0 in-vitro KKABLN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc5ccccc5c4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000059690916 554424994 /nfs/dbraw/zinc/42/49/94/554424994.db2.gz OJRSLIBWJOCRSY-WDYNHAJCSA-N 0 2 564.667 6.035 40 0 KKABLN CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000059691196 554425519 /nfs/dbraw/zinc/42/55/19/554425519.db2.gz NOASGPGUUUIPEX-DQEYMECFSA-N 0 2 561.063 5.695 40 0 KKABLN CCOC(=O)c1cc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)ccc1Cl ZINC000060028271 554491718 /nfs/dbraw/zinc/49/17/18/554491718.db2.gz QVGIGNNFBSQYJM-RUZDIDTESA-N 0 2 529.445 6.197 40 0 KKABLN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)ccc2Cl)c(C)c1 ZINC000060028629 554493959 /nfs/dbraw/zinc/49/39/59/554493959.db2.gz OMHXECIXKSBYME-UHFFFAOYSA-N 0 2 600.122 5.218 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1OCC(=O)Nc1ccccc1 ZINC000101572113 554798151 /nfs/dbraw/zinc/79/81/51/554798151.db2.gz YAQLPYIVASWZRC-XIFFEERXSA-N 0 2 585.664 5.871 40 0 KKABLN CCOc1c(Cl)cc(C(c2c(C)[nH]n(-c3ccc(F)cc3)c2=O)c2c(C)[nH]n(-c3ccc(F)cc3)c2=O)cc1OC ZINC000101603213 554804797 /nfs/dbraw/zinc/80/47/97/554804797.db2.gz TVHCWHYCRQFWAI-HHHXNRCGSA-N 0 2 581.019 6.193 40 0 KKABLN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1cccc(O)c1 ZINC000101620041 554808360 /nfs/dbraw/zinc/80/83/60/554808360.db2.gz TWZRVXDHQOQAQT-RUZDIDTESA-N 0 2 521.404 5.866 40 0 KKABLN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(F)cc2)c1=O)c1ccc(Cl)cc1Cl ZINC000101622834 554810275 /nfs/dbraw/zinc/81/02/75/554810275.db2.gz BCKSNOJYFXKLQR-NOZRDPDXSA-N 0 2 541.385 6.642 40 0 KKABLN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Br)cc2)c1=O)c1cccc(O)c1 ZINC000102835690 555079924 /nfs/dbraw/zinc/07/99/24/555079924.db2.gz YIYRBZUWTLJTKS-RUZDIDTESA-N 0 2 610.306 6.085 40 0 KKABLN CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 ZINC000106139819 571411293 /nfs/dbraw/zinc/41/12/93/571411293.db2.gz YKUJCLDXEMIAQP-UHFFFAOYSA-N 0 2 531.465 5.439 40 0 KKABLN O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000106685373 571413628 /nfs/dbraw/zinc/41/36/28/571413628.db2.gz OXDYAFJQQZAWJM-AUWJEWJLSA-N 0 2 503.599 5.807 40 0 KKABLN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4C)c3)cc2)c1 ZINC000108321090 571423273 /nfs/dbraw/zinc/42/32/73/571423273.db2.gz UMMICGNYZNITQA-UHFFFAOYSA-N 0 2 616.117 5.520 40 0 KKABLN O=C([O-])[C@@H]1CCCN1C(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000150382725 571467454 /nfs/dbraw/zinc/46/74/54/571467454.db2.gz BLDQRSJYJVHQPA-HLFYWILQSA-N 0 2 702.920 8.738 40 0 KKABLN COc1ccc(C(=O)[C@H]2[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000150408804 571481238 /nfs/dbraw/zinc/48/12/38/571481238.db2.gz AWXCJJFOEIFUIY-ZSFYDPOFSA-N 0 2 632.716 7.001 40 0 KKABLN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(Cl)cc(Cl)c4)cc3)ccc2Cl)c1C ZINC000150434988 571495068 /nfs/dbraw/zinc/49/50/68/571495068.db2.gz PKBMSNGOEUCHGA-UHFFFAOYSA-N 0 2 638.982 7.118 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cc(Br)cc(I)c1O ZINC000150523016 571520176 /nfs/dbraw/zinc/52/01/76/571520176.db2.gz ZBIXWJZWCVHCLL-DEOSSOPVSA-N 0 2 657.306 5.927 40 0 KKABLN O=c1c(C(c2c(=O)n(-c3cccc(C(F)(F)F)c3)[nH]c2-c2ccccc2)c2ccccc2O)c(-c2ccccc2)[nH]n1-c1cccc(C(F)(F)F)c1 ZINC000150524277 571520268 /nfs/dbraw/zinc/52/02/68/571520268.db2.gz UCKSGMXHRMVAAH-HKBQPEDESA-N 0 2 712.650 9.314 40 0 KKABLN O=c1/c(=C/c2cc(Br)c(O)c(Br)c2)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000167529800 571552702 /nfs/dbraw/zinc/55/27/02/571552702.db2.gz KDQCZYZFKXOPOT-YMSBRDKKSA-N 0 2 594.328 5.549 40 0 KKABLN CCCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1cc(Br)c(O)c(Br)c1 ZINC000261362391 572104132 /nfs/dbraw/zinc/10/41/32/572104132.db2.gz JEQVVNUTDBIGQD-LJQANCHMSA-O 0 2 553.300 5.622 40 0 KKABLN O=c1c(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2ccc(Cl)cc2)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000247812807 572245405 /nfs/dbraw/zinc/24/54/05/572245405.db2.gz BLXDHYHPSODNRV-MAGSOHPQSA-N 0 2 595.102 7.558 40 0 KKABLN O=C(Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000257307165 572316650 /nfs/dbraw/zinc/31/66/50/572316650.db2.gz SXMAXDITRLGSQU-UHFFFAOYSA-N 0 2 526.064 6.731 40 0 KKABLN CC(=O)c1cccc(-c2ccc(C(c3c(C)[nH]n(-c4ccccc4)c3=O)c3c(C)[nH]n(-c4ccccc4)c3=O)o2)c1 ZINC000108423131 1069718188 /nfs/dbraw/zinc/71/81/88/1069718188.db2.gz HWZIXMYHJLLJIP-UHFFFAOYSA-N 0 2 544.611 6.729 40 0 KKABLN CCCOc1ccc(Br)cc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000108423245 1069719209 /nfs/dbraw/zinc/71/92/09/1069719209.db2.gz ZTOGCJJFSBPPBF-UHFFFAOYSA-N 0 2 573.491 6.818 40 0 KKABLN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCCC(C)C ZINC000108423306 1069720444 /nfs/dbraw/zinc/72/04/44/1069720444.db2.gz IFGKTCNDVYHBKH-UHFFFAOYSA-N 0 2 552.675 6.700 40 0 KKABLN COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n21 ZINC000408958350 1070325759 /nfs/dbraw/zinc/32/57/59/1070325759.db2.gz VVJTXTSTXACMTF-YOGOOIESSA-N 0 2 701.231 5.189 40 0 KKABLN CCCCCCO[C@H]1C=CC=C[C@@H]1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408736945 1070951146 /nfs/dbraw/zinc/95/11/46/1070951146.db2.gz FCAHGESHPRPTJC-NSOVKSMOSA-N 0 2 538.692 6.926 40 0 KKABLN CCCCO[C@H]1C=CC=C[C@H]1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408736884 1071553694 /nfs/dbraw/zinc/55/36/94/1071553694.db2.gz 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CCOC(=O)c1cc(-c2ccc(C(c3c(=O)[nH][nH]c3-c3ccc(C)cc3)c3c(=O)[nH][nH]c3-c3ccc(C)cc3)o2)ccc1Cl ZINC000409369632 1072657512 /nfs/dbraw/zinc/65/75/12/1072657512.db2.gz SMGSAEMYZANGJB-UHFFFAOYSA-N 0 2 609.082 7.765 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Br)c1O ZINC000409369413 1072659744 /nfs/dbraw/zinc/65/97/44/1072659744.db2.gz MSXSTZZVEWVTDI-UHFFFAOYSA-N 0 2 561.436 6.152 40 0 KKABLN COC(=O)COc1c(Cl)cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1OC ZINC000409368475 1072664869 /nfs/dbraw/zinc/66/48/69/1072664869.db2.gz XQPCRJBDVBUAQA-UHFFFAOYSA-N 0 2 589.048 5.889 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(I)c1OCc1ccc(Cl)cc1 ZINC000409368092 1072667153 /nfs/dbraw/zinc/66/71/53/1072667153.db2.gz NFYNHBZZWOAANY-UHFFFAOYSA-N 0 2 733.006 8.521 40 0 KKABLN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cc(C)cc(C)c4)c3)cc2)c1 ZINC000409409293 1072812106 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CCOc1ccccc1N(CC(=O)N[C@H](c1ccccc1)c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000060028277 554491672 /nfs/dbraw/zinc/49/16/72/554491672.db2.gz WIXMJJNWXBBRCR-SSEXGKCCSA-N 0 2 549.092 6.148 40 0 KKABLN COc1cc(C2=[NH+]c3ccc(Br)cc3[C@@H](c3ccccc3Cl)N2CC(=O)[O-])cc(OC)c1OC ZINC000100857778 554494084 /nfs/dbraw/zinc/49/40/84/554494084.db2.gz QOUKPUKESBYMSG-HSZRJFAPSA-N 0 2 545.817 5.696 40 0 KKABLN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1ccc(Cl)cc1Cl ZINC000100930909 554527154 /nfs/dbraw/zinc/52/71/54/554527154.db2.gz CQKHJPSJMNBZNB-NSOVKSMOSA-N 0 2 561.513 7.388 40 0 KKABLN O=c1c(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2ccc(O)cc2)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000100950220 554537232 /nfs/dbraw/zinc/53/72/32/554537232.db2.gz JUSWRGOHBMWWSN-CZNDPXEESA-N 0 2 576.656 6.610 40 0 KKABLN O=c1c(C(c2cccs2)c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000100950211 554537280 /nfs/dbraw/zinc/53/72/80/554537280.db2.gz ZFWTWGGDGOPAKF-JUTDQTOTSA-N 0 2 566.686 6.966 40 0 KKABLN Cc1ccc(C(c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000100950214 554537304 /nfs/dbraw/zinc/53/73/04/554537304.db2.gz FAJYIJCCLDRAFF-KKLWWLSJSA-N 0 2 574.684 7.213 40 0 KKABLN O=c1c(C(c2cccs2)c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000100950212 554537314 /nfs/dbraw/zinc/53/73/14/554537314.db2.gz ZFWTWGGDGOPAKF-CONSDPRKSA-N 0 2 566.686 6.966 40 0 KKABLN COc1ccc(C(c2c(C)[nH]n(-c3ccc(Cl)c(Cl)c3)c2=O)c2c(C)[nH]n(-c3ccc(Cl)c(Cl)c3)c2=O)cc1 ZINC000100982630 554547931 /nfs/dbraw/zinc/54/79/31/554547931.db2.gz SRXXFUYTEUWSFF-UHFFFAOYSA-N 0 2 604.321 7.888 40 0 KKABLN O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000101037216 554566505 /nfs/dbraw/zinc/56/65/05/554566505.db2.gz XMZOEZKAZDCYJM-UHFFFAOYSA-N 0 2 617.565 6.229 40 0 KKABLN Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)n2-c2ccc(C)cc2)cc1 ZINC000101037341 554566847 /nfs/dbraw/zinc/56/68/47/554566847.db2.gz 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ATOOKDUGRJKJBQ-UHFFFAOYSA-N 0 2 584.745 6.905 40 0 KKABLN Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)CSc4nc5ccccc5[nH]4)cc3s2)c(C)c1 ZINC000103770971 555474837 /nfs/dbraw/zinc/47/48/37/555474837.db2.gz YBBOSEKEMGSVEX-UHFFFAOYSA-N 0 2 547.731 6.559 40 0 KKABLN O=c1[nH]c2c(cccc2-c2ccccc2)c(O)c1[C@H](c1cccc(Br)c1)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000150343511 565201123 /nfs/dbraw/zinc/20/11/23/565201123.db2.gz DFWXIEXTXIJSGM-PMERELPUSA-N 0 2 641.521 7.853 40 0 biogenic,in-vitro KKABLN CCOc1ccc(Nc2nc(C)c(C(=O)C=C(O)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)s2)cc1 ZINC000104301565 571378738 /nfs/dbraw/zinc/37/87/38/571378738.db2.gz UNYWCWBPNYFLBE-UHFFFAOYSA-N 0 2 525.936 6.047 40 0 KKABLN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 ZINC000105727461 571408380 /nfs/dbraw/zinc/40/83/80/571408380.db2.gz DKHPUPLMOMXUAJ-UHFFFAOYSA-N 0 2 614.145 6.128 40 0 KKABLN C[C@@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383309 571467727 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ZINC000102985597 555190731 /nfs/dbraw/zinc/19/07/31/555190731.db2.gz SNWBQTFUIPYXSV-HKFHRXRESA-N 0 2 559.662 7.519 40 0 KKABLN CC(C)[C@H](C(=O)c1ccc(Br)cc1)[C@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)c1ccccc1 ZINC000103450646 555420715 /nfs/dbraw/zinc/42/07/15/555420715.db2.gz FLUYOYPCMZGMGR-RBZQAINGSA-N 0 2 570.277 6.868 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccccc2)cc1 ZINC000103759529 555471069 /nfs/dbraw/zinc/47/10/69/555471069.db2.gz DVMHMHMAQWSCLQ-UHFFFAOYSA-N 0 2 556.622 6.485 40 0 KKABLN O=C(CSc1nc2ccccc2s1)Nc1ccc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)sc2c1 ZINC000103770917 555474798 /nfs/dbraw/zinc/47/47/98/555474798.db2.gz SHEGHUYXJNOFOQ-UHFFFAOYSA-N 0 2 590.699 7.386 40 0 KKABLN O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1ccc(I)cc1 ZINC000106736497 571416822 /nfs/dbraw/zinc/41/68/22/571416822.db2.gz QBZQOBCGCKWRFC-AUWJEWJLSA-N 0 2 506.148 5.540 40 0 KKABLN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 ZINC000109074218 571428304 /nfs/dbraw/zinc/42/83/04/571428304.db2.gz MZHFITXQLUYUJT-UHFFFAOYSA-N 0 2 600.118 5.819 40 0 KKABLN Cc1[nH]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1c(C)[nH]n(-c2nc(-c3ccccc3O)cs2)c1=O)c1ccc(O)cc1 ZINC000150360597 571463747 /nfs/dbraw/zinc/46/37/47/571463747.db2.gz COXHWHBVKXTTJI-ULJKERAFSA-N 0 2 650.742 6.212 40 0 KKABLN Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2cc(Br)c(O)c(Br)c2O)c(=O)n(-c2ccccc2)n1C ZINC000150360224 571463751 /nfs/dbraw/zinc/46/37/51/571463751.db2.gz UCFVVJANJWYPSF-UHFFFAOYSA-N 0 2 654.359 5.399 40 0 KKABLN S=C(Nc1ccccc1)Nc1ccccc1S[C@@H](C=CNN=C1NN=C(c2ccccc2)[C@H](c2ccccc2)N1)c1ccccc1 ZINC000150434579 571495107 /nfs/dbraw/zinc/49/51/07/571495107.db2.gz ZJUYMFOFJRHRBN-CZBBQSLTSA-N 0 2 639.854 8.042 40 0 KKABLN COC(=O)c1cc(C(=O)OC)c(CC(=O)C(=O)Nc2c(C(C)C)cccc2C(C)C)nc1CC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000150440883 571498187 /nfs/dbraw/zinc/49/81/87/571498187.db2.gz BTDFVLPQUPBPCJ-UHFFFAOYSA-N 0 2 685.818 6.649 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cc(Br)cc(I)c1O ZINC000150523013 571520146 /nfs/dbraw/zinc/52/01/46/571520146.db2.gz ZBIXWJZWCVHCLL-XMMPIXPASA-N 0 2 657.306 5.927 40 0 KKABLN O=c1/c(=C\c2cc(Br)c(O)c(Br)c2)sc2n1[C@@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000163778823 571543321 /nfs/dbraw/zinc/54/33/21/571543321.db2.gz NXMIFXPQYIIIPF-JGTYQCAFSA-N 0 2 628.773 6.203 40 0 KKABLN COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cc(Br)c(O)c(Br)c5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000166165504 571552430 /nfs/dbraw/zinc/55/24/30/571552430.db2.gz WPGZXISGXKSWTC-PNZYDNNZSA-N 0 2 624.354 5.558 40 0 KKABLN O=C(C[C@@H]1SC(=O)NC1=O)Oc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 ZINC000222121828 571604773 /nfs/dbraw/zinc/60/47/73/571604773.db2.gz MNRIVXVRXYGEBH-RZPFDVGOSA-N 0 2 533.993 5.229 40 0 KKABLN CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1cc(Br)ccc1OCC(=O)[O-] ZINC000261362056 572103882 /nfs/dbraw/zinc/10/38/82/572103882.db2.gz BYGOSXFREAEJEH-JOCHJYFZSA-O 0 2 625.363 5.770 40 0 KKABLN CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1ccccc1OCC(=O)[O-] ZINC000261364902 572107427 /nfs/dbraw/zinc/10/74/27/572107427.db2.gz OQAWHQYEMNOHEN-QFIPXVFZSA-O 0 2 546.467 5.007 40 0 KKABLN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccc(Cl)c(Cl)c2)cc1 ZINC000408543387 572212709 /nfs/dbraw/zinc/21/27/09/572212709.db2.gz DBHSVQSWPWGTHU-UHFFFAOYSA-N 0 2 611.554 5.393 40 0 KKABLN CCCCOc1ccc(Cl)cc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000101139780 1069699669 /nfs/dbraw/zinc/69/96/69/1069699669.db2.gz BFTQVGLXANNUPJ-UHFFFAOYSA-N 0 2 543.067 7.099 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2ccc(C(=O)OCC(C)C)cc2)o1)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000108423057 1069717857 /nfs/dbraw/zinc/71/78/57/1069717857.db2.gz XTRGYYFZRLAKNC-UHFFFAOYSA-N 0 2 602.691 7.339 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2cccc3ccccc32)o1)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000108423139 1069718686 /nfs/dbraw/zinc/71/86/86/1069718686.db2.gz IMPSLUAHJKUWID-UHFFFAOYSA-N 0 2 552.634 7.679 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cc(Br)ccc1OC(C)C ZINC000108423237 1069719557 /nfs/dbraw/zinc/71/95/57/1069719557.db2.gz GJGHGUJXVLLVRI-UHFFFAOYSA-N 0 2 573.491 6.816 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1 ZINC000409371400 1070894718 /nfs/dbraw/zinc/89/47/18/1070894718.db2.gz ITHUYDNXASWTSS-UHFFFAOYSA-N 0 2 655.980 8.670 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1 ZINC000409372846 1070896093 /nfs/dbraw/zinc/89/60/93/1070896093.db2.gz RKQSXNPJLSYFER-UHFFFAOYSA-N 0 2 690.425 9.323 40 0 KKABLN O=C(CN1C(=O)S/C(=C/c2cc(Cl)c(O)c(Br)c2)C1=O)Nc1ccccc1Cl ZINC000409235332 1071075193 /nfs/dbraw/zinc/07/51/93/1071075193.db2.gz BHNPIZQULMXZNI-VGOFMYFVSA-N 0 2 502.173 5.137 40 0 KKABLN CCCCCO[C@H]1C=CC=C[C@H]1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408737137 1071552721 /nfs/dbraw/zinc/55/27/21/1071552721.db2.gz KUNYLSCIUKBRKB-SXOMAYOGSA-N 0 2 524.665 6.536 40 0 KKABLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000409037704 1071821829 /nfs/dbraw/zinc/82/18/29/1071821829.db2.gz YMCKXGKIJGYLHZ-RQLGBQGVSA-N 0 2 628.342 5.182 40 0 KKABLN O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1CCOc1ccc(F)cc1 ZINC000409052446 1071946781 /nfs/dbraw/zinc/94/67/81/1071946781.db2.gz SQBLXSRYRFBADX-DHDCSXOGSA-N 0 2 517.170 5.172 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(C)c(Br)c2)cc1 ZINC000409371952 1072647107 /nfs/dbraw/zinc/64/71/07/1072647107.db2.gz NAZUSYGAGJMBBL-UHFFFAOYSA-N 0 2 529.438 6.746 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc(-c3ccc(F)cc3)o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409368599 1072663673 /nfs/dbraw/zinc/66/36/73/1072663673.db2.gz DHAGDXOHDUGKDU-UHFFFAOYSA-N 0 2 520.564 7.074 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cccc(OCc3ccccc3Cl)c2)cc1 ZINC000409368686 1072664376 /nfs/dbraw/zinc/66/43/76/1072664376.db2.gz HWPQNEZXONCVOT-UHFFFAOYSA-N 0 2 577.084 7.907 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cccc(I)c2)cc1 ZINC000409368365 1072665495 /nfs/dbraw/zinc/66/54/95/1072665495.db2.gz ZSRSWSLNYUNTPH-UHFFFAOYSA-N 0 2 562.411 6.280 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000409367855 1072667709 /nfs/dbraw/zinc/66/77/09/1072667709.db2.gz MUCDWRYWOYCFPY-UHFFFAOYSA-N 0 2 676.000 9.223 40 0 KKABLN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)cc2)c1 ZINC000409410396 1072804748 /nfs/dbraw/zinc/80/47/48/1072804748.db2.gz WJLMNEARKFQOCL-UHFFFAOYSA-N 0 2 630.144 5.828 40 0 KKABLN COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(=O)c5c(O)cc(-c6ccc(O)cc6)oc4-5)c3)oc2c1 ZINC000001531664 551683970 /nfs/dbraw/zinc/68/39/70/551683970.db2.gz AIFCFBUSLAEIBR-UHFFFAOYSA-N 0 2 566.518 5.740 40 0 aggregator,endogenous,in-man KKABLN COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(=O)cc(O)c5c(O)cc(-c6ccc(O)cc6)oc4-5)c3)oc2c1 ZINC000001531664 551683973 /nfs/dbraw/zinc/68/39/73/551683973.db2.gz AIFCFBUSLAEIBR-UHFFFAOYSA-N 0 2 566.518 5.740 40 0 aggregator,endogenous,in-man KKABLN Oc1c(Br)cc(Cl)cc1C(c1cc(Cl)cc(Br)c1O)C(Cl)(Cl)Cl ZINC000001688199 551689377 /nfs/dbraw/zinc/68/93/77/551689377.db2.gz FCWMYJCEDIULDO-UHFFFAOYSA-N 0 2 544.281 7.432 40 0 KKABLN CCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(C=O)c(OC)nc2-c2ccccc2)cc1 ZINC000003927311 552422549 /nfs/dbraw/zinc/42/25/49/552422549.db2.gz QTOZBSNPDCWHPV-UHFFFAOYSA-N 0 2 580.732 5.354 40 0 in-vitro KKABLN COc1ccc(C)cc1NS(=O)(=O)c1ccc2oc3ccc(S(=O)(=O)Nc4cc(C)ccc4OC)cc3c2c1 ZINC000005941772 552513979 /nfs/dbraw/zinc/51/39/79/552513979.db2.gz JFCKWJYPLBHQTG-UHFFFAOYSA-N 0 2 566.657 5.822 40 0 KKABLN O=S(=O)(Nc1ccccc1C(F)(F)F)c1ccc2oc3ccc(S(=O)(=O)Nc4ccccc4C(F)(F)F)cc3c2c1 ZINC000005942096 552514475 /nfs/dbraw/zinc/51/44/75/552514475.db2.gz SYOJAJFFLLPOCH-UHFFFAOYSA-N 0 2 614.545 7.225 40 0 KKABLN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1ccccc1Cl ZINC000016284878 553558620 /nfs/dbraw/zinc/55/86/20/553558620.db2.gz CKGVYFJWVYPNMR-VSGBNLITSA-N 0 2 527.068 6.735 40 0 KKABLN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000028066526 553837712 /nfs/dbraw/zinc/83/77/12/553837712.db2.gz FBWQXRUOQQVPQM-BJKOFHAPSA-N 0 2 519.026 5.527 40 0 KKABLN C[C@@H](C(=O)c1ccc(Br)cc1)[C@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)c1ccccc1 ZINC000097956991 553843634 /nfs/dbraw/zinc/84/36/34/553843634.db2.gz IQGSLXAQJQRQTL-GBSMKCJWSA-N 0 2 542.223 6.232 40 0 KKABLN O=C1N[C@@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000034696077 553990928 /nfs/dbraw/zinc/99/09/28/553990928.db2.gz FOUTVWKATLFSRS-BXWFABGCSA-N 0 2 504.408 5.131 40 0 KKABLN COc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)ccc1OCc1ccc(Cl)cc1 ZINC000097986444 554024289 /nfs/dbraw/zinc/02/42/89/554024289.db2.gz FFPOFFWKSHSDKU-MZKRTTBSSA-N 0 2 540.947 5.093 40 0 KKABLN CCOC(=O)c1c2c(sc1NC(=S)N1CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)C[C@@H]1C)CCCC2 ZINC000098008256 554067013 /nfs/dbraw/zinc/06/70/13/554067013.db2.gz FSIVELVPXYMASN-INIZCTEOSA-N 0 2 642.775 5.207 40 0 KKABLN COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@H]1C ZINC000098008263 554067208 /nfs/dbraw/zinc/06/72/08/554067208.db2.gz VKPMDKGPVNWADC-GOSISDBHSA-N 0 2 664.781 5.913 40 0 KKABLN CSc1ccc([C@@H](c2c(O)c3cccc(-c4ccccc4)c3[nH]c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 ZINC000100249338 554261949 /nfs/dbraw/zinc/26/19/49/554261949.db2.gz FFMUDKAAAYNVQQ-HKBQPEDESA-N 0 2 608.719 7.813 40 0 biogenic,in-vitro KKABLN CCc1ccc([C@@H](c2c(O)c3cccc(-c4ccccc4)c3[nH]c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 ZINC000100249325 554261974 /nfs/dbraw/zinc/26/19/74/554261974.db2.gz FEOUZTHPXRJPIX-YTTGMZPUSA-N 0 2 590.679 7.653 40 0 biogenic,in-vitro KKABLN COc1c(Br)cc(Br)cc1/C=C/C(=O)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000100338834 554323312 /nfs/dbraw/zinc/32/33/12/554323312.db2.gz CVDCIYCUPKBGFH-NSCUHMNNSA-N 0 2 555.075 5.759 40 0 KKABLN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 ZINC000100361160 554344797 /nfs/dbraw/zinc/34/47/97/554344797.db2.gz SUJUHGSWHZTSEU-QCDSWUKFSA-N 0 2 602.675 7.326 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000100535438 554412096 /nfs/dbraw/zinc/41/20/96/554412096.db2.gz YKROLTSVPUWONV-ILBGXUMGSA-N 0 2 505.405 6.364 40 0 KKABLN COc1ccc([C@@H](Nc2ccc3ccccc3c2)[C@H](C(=O)c2cccs2)C(=O)C(F)(F)F)cc1OC ZINC000100538450 554412460 /nfs/dbraw/zinc/41/24/60/554412460.db2.gz XHSRUUGDQQFLQR-DNQXCXABSA-N 0 2 513.537 6.702 40 0 KKABLN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1ccc(Cl)cc1Cl ZINC000100930911 554527220 /nfs/dbraw/zinc/52/72/20/554527220.db2.gz CQKHJPSJMNBZNB-ULJKERAFSA-N 0 2 561.513 7.388 40 0 KKABLN COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)Nc3cccc(C(F)(F)F)c3)CC[C@H]1CC(=O)[O-])=[NH+]CC2 ZINC000067878812 554534580 /nfs/dbraw/zinc/53/45/80/554534580.db2.gz ARUZXVNPMNRZCH-WMZOPIPTSA-N 0 2 533.547 5.103 40 0 biogenic,in-vitro KKABLN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1)C(=C(O)c1ccc(Br)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000101064313 554571125 /nfs/dbraw/zinc/57/11/25/554571125.db2.gz YJUDNCXMAMUTNM-CDACFMRSSA-N 0 2 589.489 6.695 40 0 KKABLN COc1ccc(N2C(=O)CSC23c2cc(OC(=O)c4ccccc4OC)cc4c2N(C3=O)C(C)(C)C=C4C)cc1 ZINC000101312276 554720609 /nfs/dbraw/zinc/72/06/09/554720609.db2.gz VGBAZYHJEAFGJK-WJOKGBTCSA-N 0 2 556.640 5.398 40 0 KKABLN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1O ZINC000101528285 554794590 /nfs/dbraw/zinc/79/45/90/554794590.db2.gz GVQLTUCACZGIMJ-VWLOTQADSA-N 0 2 521.404 5.866 40 0 KKABLN CCOc1ccc(C(c2c(C)[nH]n(-c3nc4ccccc4[nH]3)c2=O)c2c(C)[nH]n(-c3nc4ccccc4[nH]3)c2=O)cc1OC ZINC000101602689 554804517 /nfs/dbraw/zinc/80/45/17/554804517.db2.gz WIMGXRDRCGELOW-MUUNZHRXSA-N 0 2 590.644 5.014 40 0 KKABLN Cc1ccc(-n2[nH]c(-c3ccccc3)c(C(c3ccco3)c3c(-c4ccccc4)[nH]n(-c4ccc(C)cc4)c3=O)c2=O)cc1 ZINC000101620265 554808817 /nfs/dbraw/zinc/80/88/17/554808817.db2.gz LBJBFNQPBLWWFG-WJOKGBTCSA-N 0 2 578.672 7.781 40 0 KKABLN O=P(/C=C(\Cl)c1ccccc1)(/C=C(\Cl)c1ccccc1)NC[C@@H](c1cccs1)N1CCOCC1 ZINC000102978249 555186839 /nfs/dbraw/zinc/18/68/39/555186839.db2.gz YIMZNKQNICNZMK-TUHRWJLXSA-N 0 2 533.461 7.464 40 0 KKABLN CCOc1ccc(C(c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000103721392 555465038 /nfs/dbraw/zinc/46/50/38/555465038.db2.gz MPWWQLHSOXAGLK-UHFFFAOYSA-N 0 2 604.710 8.382 40 0 KKABLN O=C1N[C@@H](c2cc(Br)c(O)c(Br)c2)Nc2c1sc(=S)n2-c1ccccc1 ZINC000105563155 571407556 /nfs/dbraw/zinc/40/75/56/571407556.db2.gz ZHJYPGGOKPKIHW-AWEZNQCLSA-N 0 2 513.236 5.353 40 0 KKABLN O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1F)c1ccc(Cl)cc1 ZINC000113516372 571439852 /nfs/dbraw/zinc/43/98/52/571439852.db2.gz GTOHWMIFTWIGNV-UHFFFAOYSA-N 0 2 531.392 6.978 40 0 KKABLN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)ccc2Cl)c(C)c1 ZINC000139690513 571453524 /nfs/dbraw/zinc/45/35/24/571453524.db2.gz HPORDHJIWWZCQB-UHFFFAOYSA-N 0 2 571.080 5.206 40 0 KKABLN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)ccc2Cl)c1 ZINC000139743729 571453955 /nfs/dbraw/zinc/45/39/55/571453955.db2.gz FXXDIWSBJMWBAY-UHFFFAOYSA-N 0 2 571.080 5.206 40 0 KKABLN CC(C)[C@@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383300 571467688 /nfs/dbraw/zinc/46/76/88/571467688.db2.gz HDXHASICBDXUSA-NCRNUEESSA-N 0 2 704.936 8.887 40 0 KKABLN CC(C)[C@@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383302 571467749 /nfs/dbraw/zinc/46/77/49/571467749.db2.gz HDXHASICBDXUSA-ACEXITHZSA-N 0 2 704.936 8.887 40 0 KKABLN COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000150408808 571481190 /nfs/dbraw/zinc/48/11/90/571481190.db2.gz AWXCJJFOEIFUIY-SGRXEVKCSA-N 0 2 632.716 7.001 40 0 KKABLN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)cc2)c(OC)c1 ZINC000150425388 571489676 /nfs/dbraw/zinc/48/96/76/571489676.db2.gz VFGONEVWNFLCQD-UHFFFAOYSA-N 0 2 630.144 5.828 40 0 KKABLN COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cc(Br)c(O)c(Br)c5)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000163289280 571534936 /nfs/dbraw/zinc/53/49/36/571534936.db2.gz NOVMYZBFFAAOCJ-ZFWDJNJRSA-N 0 2 654.380 5.567 40 0 KKABLN COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4cc(Br)c(O)c(Br)c4)c(=O)n31)c1ccccc1CC2 ZINC000167546100 571552822 /nfs/dbraw/zinc/55/28/22/571552822.db2.gz UQAGSRXLEPOYQT-CBYYHRJHSA-N 0 2 624.354 5.558 40 0 KKABLN CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1cc(Br)ccc1OCC(=O)[O-] ZINC000261362057 572103891 /nfs/dbraw/zinc/10/38/91/572103891.db2.gz BYGOSXFREAEJEH-QFIPXVFZSA-O 0 2 625.363 5.770 40 0 KKABLN CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000261365807 572108604 /nfs/dbraw/zinc/10/86/04/572108604.db2.gz VKBGGWNMKNMVLG-JOCHJYFZSA-O 0 2 546.467 5.007 40 0 KKABLN CCn1c(C)c(C(=O)OC)c2c1c1c3c4c(C)c(O)c1c(O)c2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](OC)C=CO[C@@](C)(O4)C3=O ZINC000263603235 572129390 /nfs/dbraw/zinc/12/93/90/572129390.db2.gz NGYYYQSYTAPXRX-TXQOMXLRSA-N 0 2 820.933 6.118 40 0 KKABLN Cc1cc(C)c2c(c1)[C@@H]([C@@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC[N@@H+]2C[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000265540661 572133069 /nfs/dbraw/zinc/13/30/69/572133069.db2.gz MSVPKXTXGBHUFI-YSDDDFLKSA-N 0 2 637.669 7.466 40 0 KKABLN Cc1cc(C)c2c(c1)[C@@H]([C@@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC[N@H+]2C[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000265540661 572133072 /nfs/dbraw/zinc/13/30/72/572133072.db2.gz MSVPKXTXGBHUFI-YSDDDFLKSA-N 0 2 637.669 7.466 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2cccc(Cl)c2C)o1)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000108423088 1069717725 /nfs/dbraw/zinc/71/77/25/1069717725.db2.gz WOJCQGJFRFPIGP-UHFFFAOYSA-N 0 2 551.046 7.488 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000108423136 1069718292 /nfs/dbraw/zinc/71/82/92/1069718292.db2.gz CNENDAXWDSHTKV-UHFFFAOYSA-N 0 2 570.571 7.545 40 0 KKABLN CCOC(=O)c1cccc(-c2ccc(C(c3c(C)[nH]n(-c4ccccc4)c3=O)c3c(C)[nH]n(-c4ccccc4)c3=O)o2)c1 ZINC000108423127 1069718633 /nfs/dbraw/zinc/71/86/33/1069718633.db2.gz BZDIUSQXEOJDDY-UHFFFAOYSA-N 0 2 574.637 6.703 40 0 KKABLN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCC(C)C ZINC000108423317 1069720079 /nfs/dbraw/zinc/72/00/79/1069720079.db2.gz QUDOBIYRRWRXJY-UHFFFAOYSA-N 0 2 538.648 6.310 40 0 KKABLN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(Cl)c1OC ZINC000108423432 1069720827 /nfs/dbraw/zinc/72/08/27/1069720827.db2.gz SZLBZGCAHYZBBH-UHFFFAOYSA-N 0 2 531.012 5.937 40 0 KKABLN CCCCOc1c(Br)cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC ZINC000108423378 1069720935 /nfs/dbraw/zinc/72/09/35/1069720935.db2.gz KIJYUDYHQXVIGS-UHFFFAOYSA-N 0 2 617.544 7.216 40 0 KKABLN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(Br)c1OCC(C)C ZINC000108423409 1069720984 /nfs/dbraw/zinc/72/09/84/1069720984.db2.gz CAPAQULLNONFIE-UHFFFAOYSA-N 0 2 631.571 7.462 40 0 KKABLN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(Cl)c1OCc1ccccc1 ZINC000108423453 1069721958 /nfs/dbraw/zinc/72/19/58/1069721958.db2.gz MRDSGRIZMOBXPE-UHFFFAOYSA-N 0 2 621.137 7.897 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000409370851 1070894467 /nfs/dbraw/zinc/89/44/67/1070894467.db2.gz CAQWMNKHRKSFNE-UHFFFAOYSA-N 0 2 641.555 8.569 40 0 KKABLN CCCCO[C@@H]1C=CC=C[C@H]1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408736883 1070951128 /nfs/dbraw/zinc/95/11/28/1070951128.db2.gz BMUKYULUWDZTLS-CLJLJLNGSA-N 0 2 510.638 6.145 40 0 KKABLN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000409001023 1071647543 /nfs/dbraw/zinc/64/75/43/1071647543.db2.gz ZUCCVRNDBIIDAJ-GMPUOFRTSA-N 0 2 686.447 5.888 40 0 KKABLN COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Br)c(O)c(Br)c4)c(=O)n32)c1 ZINC000408768755 1071798750 /nfs/dbraw/zinc/79/87/50/1071798750.db2.gz KCONPTMWLPTSDL-MFUBYVTQSA-N 0 2 655.368 5.113 40 0 KKABLN Cc1cc(Cl)ccc1NC1NC(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)S1 ZINC000408794716 1071884502 /nfs/dbraw/zinc/88/45/02/1071884502.db2.gz BCTNZSFFBCNIOP-UHFFFAOYSA-N 0 2 503.623 5.642 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)ccc1OC ZINC000409373039 1072643535 /nfs/dbraw/zinc/64/35/35/1072643535.db2.gz VVCIXKXAPRBGHU-UHFFFAOYSA-N 0 2 510.594 6.082 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000409372556 1072645001 /nfs/dbraw/zinc/64/50/01/1072645001.db2.gz MMSVJXNPCDRBKO-UHFFFAOYSA-N 0 2 686.006 8.679 40 0 KKABLN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccccc1 ZINC000409372223 1072646028 /nfs/dbraw/zinc/64/60/28/1072646028.db2.gz MDJGPCBCKYTQFF-UHFFFAOYSA-N 0 2 665.588 8.415 40 0 KKABLN COc1ccc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1Br ZINC000409371884 1072648243 /nfs/dbraw/zinc/64/82/43/1072648243.db2.gz JHWSHSJXFXNEKG-UHFFFAOYSA-N 0 2 545.437 6.446 40 0 KKABLN COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(I)c1OCc1ccccc1 ZINC000409370841 1072651898 /nfs/dbraw/zinc/65/18/98/1072651898.db2.gz DUCIEPIFZDAUOX-UHFFFAOYSA-N 0 2 698.561 7.867 40 0 KKABLN Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2cc(Br)c(C)c(Br)c2)cc1 ZINC000409367796 1072668813 /nfs/dbraw/zinc/66/88/13/1072668813.db2.gz LAYSNGKXTOOUED-UHFFFAOYSA-N 0 2 608.334 7.508 40 0 KKABLN O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000409175041 1072718752 /nfs/dbraw/zinc/71/87/52/1072718752.db2.gz YLLJWJMLZXYEJO-UHFFFAOYSA-N 0 2 525.357 5.614 40 0 KKABLN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)ccc1Cl ZINC000409412004 1072791178 /nfs/dbraw/zinc/79/11/78/1072791178.db2.gz PLBGEXPGLPMSAJ-UHFFFAOYSA-N 0 2 624.955 6.809 40 0 KKABLN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)cc4C)c3)cc2)c1 ZINC000409411637 1072792762 /nfs/dbraw/zinc/79/27/62/1072792762.db2.gz YHKRFXKYHBDAFL-UHFFFAOYSA-N 0 2 630.144 5.828 40 0 KKABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 ZINC000409178605 1072816302 /nfs/dbraw/zinc/81/63/02/1072816302.db2.gz HBAWWGHVPASGGD-SANMLTNESA-N 0 2 564.714 5.013 40 0 KKABLN Cc1cc(C)c2c(c1)[C@H]([C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC[N@@H+]2C[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC001542978870 1073173559 /nfs/dbraw/zinc/17/35/59/1073173559.db2.gz MSVPKXTXGBHUFI-GKYRZQBGSA-N 0 2 637.669 7.466 40 0 KKABLN Cc1cc(C)c2c(c1)[C@H]([C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC[N@H+]2C[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC001542978870 1073173562 /nfs/dbraw/zinc/17/35/62/1073173562.db2.gz MSVPKXTXGBHUFI-GKYRZQBGSA-N 0 2 637.669 7.466 40 0 KKABLN CCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NS(=O)(=O)c4cccc5cccnc54)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000004149994 1073201391 /nfs/dbraw/zinc/20/13/91/1073201391.db2.gz DTPHVVXDPOCBTF-OCMPHFAYSA-N 0 2 570.781 5.050 40 0 biogenic,in-vitro KKABLN C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NS(=O)(=O)c4c(Cl)cccc4Cl)nc3[C@@H](C)[C@H]21 ZINC000003839999 291983417 /nfs/dbraw/zinc/98/34/17/291983417.db2.gz JIRUWGVDVQEUGX-QONJTOSESA-N 0 2 515.484 5.504 40 0 biogenic,in-vitro KKABLN CCOc1cc(NS(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)c(OCC)cc1NC(=O)c1ccccc1Cl ZINC000000928864 551580873 /nfs/dbraw/zinc/58/08/73/551580873.db2.gz GAWHERFOJVAQBB-XGCWNURASA-N 0 2 549.089 5.527 40 0 KKABLN CSc1nnc2c(n1)O[C@H](c1c(Br)cc(Br)c(O)c1Br)Nc1ccccc1-2 ZINC000003057410 552281196 /nfs/dbraw/zinc/28/11/96/552281196.db2.gz YODNHYDWBVWOCM-OAHLLOKOSA-N 0 2 575.080 5.757 40 0 KKABLN CCc1ccc(CCOc2ccc(-c3cc(C[C@@H]4SC(=O)NC4=O)ccc3OCCc3ccc(CC)cn3)cc2)nc1 ZINC000077292399 553659747 /nfs/dbraw/zinc/65/97/47/553659747.db2.gz VWPCWJMGWMWSGX-YTTGMZPUSA-N 0 2 581.738 6.406 40 0 in-vitro KKABLN CCOC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2Cl)sc2c1CCC2 ZINC000096305956 553749108 /nfs/dbraw/zinc/74/91/08/553749108.db2.gz ZTWXCGCPTXURPX-UHFFFAOYSA-N 0 2 505.017 5.120 40 0 KKABLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000032116395 553864770 /nfs/dbraw/zinc/86/47/70/553864770.db2.gz ACXINOUVVVAWHP-UHFFFAOYSA-N 0 2 505.977 6.736 40 0 KKABLN COC(=O)c1c2c(sc1NC(=S)N1CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC1)CCCCCC2 ZINC000098007370 554063745 /nfs/dbraw/zinc/06/37/45/554063745.db2.gz JJLGCHHYOKHUNF-UHFFFAOYSA-N 0 2 612.749 5.200 40 0 KKABLN CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2C)sc1NC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@@H]1C ZINC000098008266 554067261 /nfs/dbraw/zinc/06/72/61/554067261.db2.gz VFQXAEDLBUYPEB-IBGZPJMESA-N 0 2 735.860 6.197 40 0 KKABLN Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000100092906 554213550 /nfs/dbraw/zinc/21/35/50/554213550.db2.gz LHVUSXLKJLEZAX-UHFFFAOYSA-N 0 2 562.094 5.564 40 0 KKABLN [O-]c1c(Br)cc(C[N@@H+](Cc2cc(Br)c(O)c(Br)c2)C2CCCCC2)cc1Br ZINC000057678897 554364369 /nfs/dbraw/zinc/36/43/69/554364369.db2.gz PUMFEPYRTTZELK-UHFFFAOYSA-N 0 2 627.009 7.483 40 0 in-vitro KKABLN [O-]c1c(Br)cc(C[N@H+](Cc2cc(Br)c(O)c(Br)c2)C2CCCCC2)cc1Br ZINC000057678897 554364372 /nfs/dbraw/zinc/36/43/72/554364372.db2.gz PUMFEPYRTTZELK-UHFFFAOYSA-N 0 2 627.009 7.483 40 0 in-vitro KKABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1 ZINC000100542598 554413383 /nfs/dbraw/zinc/41/33/83/554413383.db2.gz FFIMKIQLHTWBPI-JWGURIENSA-N 0 2 583.489 5.116 40 0 KKABLN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccc2c(c1)OCO2 ZINC000100927452 554524809 /nfs/dbraw/zinc/52/48/09/554524809.db2.gz BPAQZTOVPIYXGP-IQCGEYIDSA-N 0 2 549.414 5.884 40 0 KKABLN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1ccc(Cl)cc1Cl ZINC000100930912 554527117 /nfs/dbraw/zinc/52/71/17/554527117.db2.gz CQKHJPSJMNBZNB-VSGBNLITSA-N 0 2 561.513 7.388 40 0 KKABLN COc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)n2-c2ccc(C)cc2)cc1 ZINC000101037006 554566274 /nfs/dbraw/zinc/56/62/74/554566274.db2.gz KDYCGXKSEULVCJ-UHFFFAOYSA-N 0 2 615.741 5.190 40 0 KKABLN O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000101037263 554566453 /nfs/dbraw/zinc/56/64/53/554566453.db2.gz VUHWBZXQVHSSPH-UHFFFAOYSA-N 0 2 617.134 5.140 40 0 KKABLN CC1(C)CC(C)(c2ccc(Cl)cc2)c2cccc3c2N1C(=O)C31SCC(=O)N1c1ccc(Oc2ccccc2)cc1 ZINC000101319098 554726679 /nfs/dbraw/zinc/72/66/79/554726679.db2.gz IVZYZDGADZWLGI-KKLWWLSJSA-N 0 2 581.137 7.900 40 0 KKABLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(-c4ccccc4)c4ccccc4n3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000101579359 554799843 /nfs/dbraw/zinc/79/98/43/554799843.db2.gz YFSPOXZHGSGEBI-RAWKODRKSA-N 0 2 561.663 5.022 40 0 KKABLN O=c1c(C(c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)c2ccccc2)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000101620363 554809143 /nfs/dbraw/zinc/80/91/43/554809143.db2.gz HSTHPJOETBUJJP-WJOKGBTCSA-N 0 2 560.657 7.571 40 0 KKABLN CCOc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(OCC)cc3)c3cccc4c3c2SC4=O)cc1 ZINC000102628931 554988740 /nfs/dbraw/zinc/98/87/40/554988740.db2.gz PQAGHHIRWXHUJF-UHFFFAOYSA-N 0 2 584.697 5.485 40 0 KKABLN CC(C)[C@H](C(=O)c1ccc(Br)cc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)c1ccccc1 ZINC000103450643 555420790 /nfs/dbraw/zinc/42/07/90/555420790.db2.gz FLUYOYPCMZGMGR-KMDXXIMOSA-N 0 2 570.277 6.868 40 0 KKABLN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCc1ccc(C)cc1 ZINC000103721244 555465111 /nfs/dbraw/zinc/46/51/11/555465111.db2.gz RXINDAAQYVQQQK-UHFFFAOYSA-N 0 2 600.719 7.552 40 0 KKABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(Br)cc1 ZINC000105518553 571407227 /nfs/dbraw/zinc/40/72/27/571407227.db2.gz SZSNTVMYLNIJEH-ZEQRLZLVSA-N 0 2 515.411 5.611 40 0 KKABLN COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1cccc(C(F)(F)F)c1 ZINC000106104013 571411328 /nfs/dbraw/zinc/41/13/28/571411328.db2.gz GXZHVAACZVXKNY-UHFFFAOYSA-N 0 2 547.382 6.163 40 0 KKABLN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc5ccccc54)cc3)ccc2Cl)c1 ZINC000107861140 571421420 /nfs/dbraw/zinc/42/14/20/571421420.db2.gz WRUHCAYGIYMNPX-UHFFFAOYSA-N 0 2 606.125 6.656 40 0 KKABLN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 ZINC000109783369 571430079 /nfs/dbraw/zinc/43/00/79/571430079.db2.gz TWRMXOLQSRAFGL-UHFFFAOYSA-N 0 2 600.118 5.819 40 0 KKABLN O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1F)c1ccc(Cl)cc1Cl ZINC000113509862 571439430 /nfs/dbraw/zinc/43/94/30/571439430.db2.gz BWGUCLVWTJXBAJ-UHFFFAOYSA-N 0 2 565.837 7.631 40 0 KKABLN O=c1/c(=C\c2cc(Br)c(O)c(Br)c2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000142842902 571456052 /nfs/dbraw/zinc/45/60/52/571456052.db2.gz JHFOQNSNLFJLST-LYRGBEMXSA-N 0 2 612.318 5.688 40 0 KKABLN O=c1/c(=C\c2cc(Br)c(O)c(Br)c2)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000142843329 571456070 /nfs/dbraw/zinc/45/60/70/571456070.db2.gz JHFOQNSNLFJLST-JGTYQCAFSA-N 0 2 612.318 5.688 40 0 KKABLN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000150353842 571462870 /nfs/dbraw/zinc/46/28/70/571462870.db2.gz VCULWTPJRBYAFF-UHFFFAOYSA-N 0 2 657.148 6.696 40 0 KKABLN O=C1[C@@H]2ON(c3ccccc3)[C@H]([C@@H]3c4c(O)n(-c5ccc(Cl)cc5)c(O)c4ON3c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000150452619 571503180 /nfs/dbraw/zinc/50/31/80/571503180.db2.gz VIRDWPWYSQXOLX-FBLDLFPLSA-N 0 2 655.494 5.050 40 0 KKABLN O=C1[C@H]2[C@H](ON(c3ccccc3)[C@@H]2[C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)C(=O)N1c1ccc(Cl)cc1 ZINC000150452619 571503181 /nfs/dbraw/zinc/50/31/81/571503181.db2.gz VIRDWPWYSQXOLX-FBLDLFPLSA-N 0 2 655.494 5.050 40 0 KKABLN CCCOc1c(Br)cc(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)cc1OCC ZINC000150524300 571520313 /nfs/dbraw/zinc/52/03/13/571520313.db2.gz LSHBTVSTGHVTIB-DHUJRADRSA-N 0 2 741.686 9.521 40 0 KKABLN COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cc(Br)c(O)c(Br)c5)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000163289185 571534926 /nfs/dbraw/zinc/53/49/26/571534926.db2.gz NOVMYZBFFAAOCJ-NFYDWNOTSA-N 0 2 654.380 5.567 40 0 KKABLN Cc1cc(C)c2c(c1)[C@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC[N@@H+]2CC1CCC(C(=O)[O-])CC1 ZINC000212470777 571577010 /nfs/dbraw/zinc/57/70/10/571577010.db2.gz IHIUGIVXARLYHP-YDJYNLAZSA-N 0 2 638.657 7.104 40 0 in-vitro KKABLN Cc1cc(C)c2c(c1)[C@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC[N@H+]2CC1CCC(C(=O)[O-])CC1 ZINC000212470777 571577011 /nfs/dbraw/zinc/57/70/11/571577011.db2.gz IHIUGIVXARLYHP-YDJYNLAZSA-N 0 2 638.657 7.104 40 0 in-vitro KKABLN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 ZINC000215959387 571589549 /nfs/dbraw/zinc/58/95/49/571589549.db2.gz SIXCOQPPFYHCHP-UHFFFAOYSA-N 0 2 600.118 5.819 40 0 KKABLN CCCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1cc(Br)c(O)c(Br)c1 ZINC000261362390 572104252 /nfs/dbraw/zinc/10/42/52/572104252.db2.gz JEQVVNUTDBIGQD-IBGZPJMESA-O 0 2 553.300 5.622 40 0 KKABLN