smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])/C=C\c1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2c(OS(=O)(=O)c3ccc(/C=C\C(=O)[O-])cc3)ccc3ccccc32)cc1 ZINC000254484851 1072857801 /nfs/dbraw/zinc/85/78/01/1072857801.db2.gz OJXMAXLZIFRORI-RDIJRIIYSA-N -2 0 669.733 5.871 50 0 KKAARL [O-]c1c(Br)cc(C(=C(Cl)Cl)c2cc(Br)c([O-])c(Br)c2)cc1Br ZINC000002066616 551745530 /nfs/dbraw/zinc/74/55/30/551745530.db2.gz VFVQBJRXXCJYIK-UHFFFAOYSA-N -2 0 596.722 7.342 50 0 KKAARL O=C(CCCCC(=O)Nc1sc2c(c1C(=O)[O-])CCCC2)Nc1sc2c(c1C(=O)[O-])CCCC2 ZINC000002158343 551780135 /nfs/dbraw/zinc/78/01/35/551780135.db2.gz ZWJYHHQTXDJUAX-UHFFFAOYSA-N -2 0 504.630 5.101 50 0 KKAARL Cc1ccc(S(=O)(=O)[N-]c2ccccc2OCCCOc2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002171774 551782247 /nfs/dbraw/zinc/78/22/47/551782247.db2.gz KZNSHWZXHMACCL-UHFFFAOYSA-N -2 0 566.701 5.753 50 0 KKAARL O=C(Nc1cc(C(=O)c2ccc([O-])c(NC(=O)c3cccc4ccccc43)c2)ccc1[O-])c1cccc2ccccc21 ZINC000003142715 552294824 /nfs/dbraw/zinc/29/48/24/552294824.db2.gz OTADGXGGNIAKDM-UHFFFAOYSA-N -2 0 552.586 7.140 50 0 KKAARL Cc1ccc(S(=O)(=O)[N-]c2cc(C(C)(C)C)ccc2OCCOCCOc2ccc(C(C)(C)C)cc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000003991726 552424812 /nfs/dbraw/zinc/42/48/12/552424812.db2.gz LMIAYXBSNYSSQC-UHFFFAOYSA-N -2 0 708.943 7.974 50 0 KKAARL Cc1cc(O)c(C(C)C)cc1[C@@]1(c2cc(C(C)C)c(OP(=O)([O-])[O-])cc2C)OC(=O)c2ccccc21 ZINC000004261848 552454080 /nfs/dbraw/zinc/45/40/80/552454080.db2.gz JWBPMLSZYOGYFD-NDEPHWFRSA-N -2 0 510.523 6.190 50 0 KKAARL O=C1OC2(c3ccccc31)c1cc(Br)c([O-])c(Br)c1Oc1c(Br)c([O-])c(Br)cc12 ZINC000004284530 552456177 /nfs/dbraw/zinc/45/61/77/552456177.db2.gz DBZJJPROPLPMSN-UHFFFAOYSA-N -2 0 647.895 6.716 50 0 in-vitro KKAARL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OCc1ccccc1 ZINC000008397784 552997859 /nfs/dbraw/zinc/99/78/59/552997859.db2.gz HHYZZKXVLINSFV-UHFFFAOYSA-N -2 0 586.692 7.244 50 0 KKAARL CC(C)(c1ccc(Oc2ccc(NC(=O)CCC(=O)[O-])cc2)cc1)c1cccc(Oc2ccc(NC(=O)CCC(=O)[O-])cc2)c1 ZINC000008398512 552999162 /nfs/dbraw/zinc/99/91/62/552999162.db2.gz NRXYDUUWHJCXQO-UHFFFAOYSA-N -2 0 610.663 7.204 50 0 KKAARL O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1ccc(C2(c3ccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)[O-])cc3)c3ccccc3-c3ccccc32)cc1 ZINC000008400340 553004499 /nfs/dbraw/zinc/00/44/99/553004499.db2.gz YSVWPWZNJHNJLO-WZJLIZBTSA-N -2 0 656.779 7.709 50 0 KKAARL COc1ccccc1CC(=O)Nc1ccc(Cc2ccc(NC(=O)Cc3ccccc3OC)c(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000008417446 553013010 /nfs/dbraw/zinc/01/30/10/553013010.db2.gz WTCZTYGBVWJMTA-UHFFFAOYSA-N -2 0 582.609 5.053 50 0 KKAARL Cc1ccc2oc(=O)c(C(c3ccc(Cl)cc3Cl)c3c([O-])c4cc(C)ccc4oc3=O)c([O-])c2c1 ZINC000008453189 553065758 /nfs/dbraw/zinc/06/57/58/553065758.db2.gz QUALVDSDGLLSHR-UHFFFAOYSA-N -2 0 509.341 6.414 50 0 KKAARL CCOc1ccc(-c2n[nH]cc2C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1Cl ZINC000008569327 553078020 /nfs/dbraw/zinc/07/80/20/553078020.db2.gz ZSDAPZVTLOERSV-UHFFFAOYSA-N -2 0 556.958 5.933 50 0 KKAARL O=C1OC2(c3c1c(Cl)c(Cl)c(Cl)c3Cl)c1cc(Br)c([O-])c(Br)c1Oc1c(Br)c([O-])c(Br)cc12 ZINC000008830543 553158164 /nfs/dbraw/zinc/15/81/64/553158164.db2.gz ZYIBVBKZZZDFOY-UHFFFAOYSA-N -2 0 785.675 9.329 50 0 aggregator,in-vitro KKAARL O=C([O-])[C@H](Cc1ccc(O[P@](=O)([O-])OCc2ccccc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000071788151 553638001 /nfs/dbraw/zinc/63/80/01/553638001.db2.gz WNFKGEXQEWKECX-LJAQVGFWSA-N -2 0 573.538 5.917 50 0 KKAARL COc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(OC)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1 ZINC000095876410 553714335 /nfs/dbraw/zinc/71/43/35/553714335.db2.gz ONAMMOQWYFWXJY-BUHFOSPRSA-N -2 0 770.810 5.712 50 0 KKAARL Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CCCCCCCC(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(C)on4)cc3)cc2)no1 ZINC000097940272 553764039 /nfs/dbraw/zinc/76/40/39/553764039.db2.gz NZMBDYASKOWVNQ-UHFFFAOYSA-N -2 0 658.759 5.189 50 0 KKAARL O=C([O-])C/C(=C/c1ccc(/C=C(/CC(=O)[O-])c2nc3ccccc3s2)cc1)c1nc2ccccc2s1 ZINC000033392652 553958404 /nfs/dbraw/zinc/95/84/04/553958404.db2.gz QXOQCKXGYSLEFH-AXPXABNXSA-N -2 0 512.612 6.937 50 0 KKAARL CC(C)(C)c1ccc(OCC(=O)Nc2ccc(Cc3ccc(NC(=O)COc4ccc(C(C)(C)C)cc4)c(C(=O)[O-])c3)cc2C(=O)[O-])cc1 ZINC000098023068 554120287 /nfs/dbraw/zinc/12/02/87/554120287.db2.gz CIBOKTXTMNQKAV-UHFFFAOYSA-N -2 0 666.771 7.304 50 0 KKAARL CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(Cc3ccc(NC(=O)COc4ccc([C@H](C)CC)cc4)c(C(=O)[O-])c3)cc2C(=O)[O-])cc1 ZINC000098023120 554120320 /nfs/dbraw/zinc/12/03/20/554120320.db2.gz HBQXNYCLWMEFOQ-JWQCQUIFSA-N -2 0 666.771 7.736 50 0 KKAARL CC(=O)Oc1ccc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccc(OC(C)=O)cc4)c(C(=O)[O-])c3)cc2C(=O)[O-])cc1 ZINC000098023323 554120788 /nfs/dbraw/zinc/12/07/88/554120788.db2.gz IEXSNCSJFPVVTI-UHFFFAOYSA-N -2 0 596.548 5.105 50 0 KKAARL O=C([O-])c1cc(-c2ccc(NC(=O)c3cccc(Br)c3)c(C(=O)[O-])c2)ccc1NC(=O)c1cccc(Br)c1 ZINC000098044982 554130034 /nfs/dbraw/zinc/13/00/34/554130034.db2.gz XAKLEMXNGCOVOS-UHFFFAOYSA-N -2 0 638.268 6.780 50 0 KKAARL Cc1cc(C(F)F)nc2sc3c([nH]c(=O)c(C(c4ccncc4)c4c([O-])c5sc6nc(C(F)F)cc(C)c6c5[nH]c4=O)c3[O-])c21 ZINC000098045995 554135052 /nfs/dbraw/zinc/13/50/52/554135052.db2.gz WSQSPOFRUTWFEE-UHFFFAOYSA-N -2 0 653.639 7.067 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000100040354 554191848 /nfs/dbraw/zinc/19/18/48/554191848.db2.gz STJMUQLACPMZOQ-UHFFFAOYSA-N -2 0 577.084 7.499 50 0 KKAARL CC(C)(c1ccc([N-]S(=O)(=O)C(F)(F)F)cc1)c1ccc(C(C)(C)c2ccc([N-]S(=O)(=O)C(F)(F)F)cc2)cc1 ZINC000042919968 554297138 /nfs/dbraw/zinc/29/71/38/554297138.db2.gz JWNAVYMNAQDLHX-UHFFFAOYSA-N -2 0 608.626 6.861 50 0 in-vitro KKAARL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1Cl ZINC000100500011 554405528 /nfs/dbraw/zinc/40/55/28/554405528.db2.gz BCHFFEHODCIQEY-XRKRLSELSA-N -2 0 527.068 6.944 50 0 KKAARL COc1c(Cl)cc(Cl)cc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100554783 554415996 /nfs/dbraw/zinc/41/59/96/554415996.db2.gz PNRXXEVOLJPIHF-ZEQRLZLVSA-N -2 0 535.431 6.163 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000100617216 554433015 /nfs/dbraw/zinc/43/30/15/554433015.db2.gz JTFJEQHGRYLERN-UHFFFAOYSA-N -2 0 612.730 7.783 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000100705584 554452782 /nfs/dbraw/zinc/45/27/82/554452782.db2.gz FDHCXSKDFCEKTC-UHFFFAOYSA-N -2 0 505.405 6.573 50 0 KKAARL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)c(Cl)cc1OC(C)C ZINC000101926040 554851871 /nfs/dbraw/zinc/85/18/71/554851871.db2.gz LWIAUUWNRSSKQJ-GDLZYMKVSA-N -2 0 559.066 6.303 50 0 KKAARL COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1COc1ccc(Cl)cc1Cl ZINC000102404204 554920333 /nfs/dbraw/zinc/92/03/33/554920333.db2.gz GIRONOIAXBFWHV-UHFFFAOYSA-N -2 0 617.437 7.385 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1OCc1ccc(Cl)cc1 ZINC000102637467 554990555 /nfs/dbraw/zinc/99/05/55/554990555.db2.gz WGDGHERLCQMWLZ-UHFFFAOYSA-N -2 0 577.084 7.499 50 0 KKAARL COc1ccccc1[N-]S(=O)(=O)c1cccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1 ZINC000102926454 555150794 /nfs/dbraw/zinc/15/07/94/555150794.db2.gz OUHNJTNJKHWWFU-UHFFFAOYSA-N -2 0 631.780 6.590 50 0 KKAARL Cc1[n-]n(-c2ccccc2Cl)c(=O)c1C(c1ccsc1)c1c(C)[n-]n(-c2ccccc2Cl)c1=O ZINC000102934671 555161800 /nfs/dbraw/zinc/16/18/00/555161800.db2.gz FDNSDCUEESKUIA-UHFFFAOYSA-N -2 0 511.434 6.635 50 0 KKAARL COc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000102993982 555194077 /nfs/dbraw/zinc/19/40/77/555194077.db2.gz KLMUCQHDBSYTJX-UHFFFAOYSA-N -2 0 612.538 5.917 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1OS(=O)(=O)c1ccccc1 ZINC000103563072 555449755 /nfs/dbraw/zinc/44/97/55/555449755.db2.gz JRRBFKVDYHIMBF-UHFFFAOYSA-N -2 0 592.677 6.034 50 0 KKAARL O=S(=O)([N-]c1nc2ccc(-c3ccc4nc([N-]S(=O)(=O)c5ccccc5)sc4c3)cc2s1)c1ccccc1 ZINC000135653038 571448787 /nfs/dbraw/zinc/44/87/87/571448787.db2.gz XMTQQGNTIXJGGR-UHFFFAOYSA-N -2 0 578.722 6.175 50 0 KKAARL CC(C)c1cccc(S(=O)(=O)N(C(=O)c2ccccc2C(=O)[O-])c2cccc(OC(=O)c3ccccc3C(=O)[O-])c2)c1 ZINC000137026996 571450062 /nfs/dbraw/zinc/45/00/62/571450062.db2.gz WAQRUNOVQYCOAO-UHFFFAOYSA-N -2 0 587.606 5.461 50 0 KKAARL Cc1ccc(C(c2c(=O)n(-c3nc(-c4ccc(Br)cc4)cs3)[n-]c2-c2ccccc2)c2c(=O)n(-c3nc(-c4ccc(Br)cc4)cs3)[n-]c2-c2ccccc2)cc1 ZINC000150340754 571457951 /nfs/dbraw/zinc/45/79/51/571457951.db2.gz BRRJDPXSGHLFLC-UHFFFAOYSA-N -2 0 898.706 12.064 50 0 KKAARL CCCCCOc1ccc(C(c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000150346716 571460608 /nfs/dbraw/zinc/46/06/08/571460608.db2.gz SAHGDHMPBKOVTM-UHFFFAOYSA-N -2 0 646.791 9.552 50 0 KKAARL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)NCCN(C(=O)c2ccccc2[N-]S(=O)(=O)c2cc(C)ccc2C)c2cccc3ccccc32)c1 ZINC000150422411 571488213 /nfs/dbraw/zinc/48/82/13/571488213.db2.gz RHFYPBGOKWHQIP-UHFFFAOYSA-N -2 0 760.938 7.752 50 0 KKAARL O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c2)ccc1Cl ZINC000150445489 571500342 /nfs/dbraw/zinc/50/03/42/571500342.db2.gz PBFNDSQWWALYSX-UHFFFAOYSA-N -2 0 733.517 7.465 50 0 KKAARL COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cc(S(=O)(=O)[N-]c4ccc(F)cc4)c(Cl)cc3Cl)ccc2OC)cc1 ZINC000150452386 571503164 /nfs/dbraw/zinc/50/31/64/571503164.db2.gz KBDUEUGYWMIJNN-UHFFFAOYSA-N -2 0 654.525 6.004 50 0 KKAARL O=c1c(C(c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)c2ccc(Cl)cc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000150452517 571503189 /nfs/dbraw/zinc/50/31/89/571503189.db2.gz STHLFAGBVUJLBR-VQTJNVASSA-N -2 0 693.054 8.183 50 0 KKAARL COc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cc(Cl)sc3Cl)cc2)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000150452615 571503230 /nfs/dbraw/zinc/50/32/30/571503230.db2.gz YHEDRKRCQGPGTN-UHFFFAOYSA-N -2 0 691.434 6.680 50 0 KKAARL CC(C)(c1ccc(Oc2ccc(NC(=O)/C=C\C(=O)[O-])cc2)cc1)c1cccc(Oc2ccc(NC(=O)/C=C/C(=O)[O-])cc2)c1 ZINC000211057675 571576133 /nfs/dbraw/zinc/57/61/33/571576133.db2.gz PUEVCHKQIRJMRZ-ZVDLMZJTSA-N -2 0 606.631 6.756 50 0 KKAARL O=C([O-])C[C@H](c1ccccc1OCc1ccccn1)c1c([O-])ccc2c(=O)c(-c3ccccc3F)coc21 ZINC000263587394 572125672 /nfs/dbraw/zinc/12/56/72/572125672.db2.gz GKSQPGONNRVQGJ-JOCHJYFZSA-N -2 0 511.505 5.885 50 0 KKAARL O=C([O-])C[C@@H](c1ccccc1OCc1ccccn1)c1c([O-])ccc2c(=O)c(-c3ccccc3F)coc21 ZINC000263587395 572125841 /nfs/dbraw/zinc/12/58/41/572125841.db2.gz GKSQPGONNRVQGJ-QFIPXVFZSA-N -2 0 511.505 5.885 50 0 KKAARL O=C([O-])c1cc(-c2ccccc2)nc2ccc(Oc3ccc4nc(-c5ccccc5)cc(C(=O)[O-])c4c3)cc21 ZINC000003177014 1069857321 /nfs/dbraw/zinc/85/73/21/1069857321.db2.gz SIVYOWHMVQKMDZ-UHFFFAOYSA-N -2 0 512.521 7.306 50 0 KKAARL O=C([O-])c1cccc(NS(=O)(=O)c2ccc(C(=C(Cl)Cl)c3ccc(S(=O)(=O)Nc4cccc(C(=O)[O-])c4)cc3)cc2)c1 ZINC000029492186 1071140049 /nfs/dbraw/zinc/14/00/49/1071140049.db2.gz RFDBANIORFTIOQ-UHFFFAOYSA-N -3 0 647.514 5.879 50 0 KKAARL O=C([O-])c1ccccc1C(=O)Nc1ccc(Oc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)cc1 ZINC000952992277 1071298328 /nfs/dbraw/zinc/29/83/28/1071298328.db2.gz CYZNXFZXBWKHLX-UPVQGACJSA-N -2 0 502.523 5.259 50 0 KKAARL C[C@H](C(=O)N1[C@@H]2CCC[C@H]2C[C@H]1C(=O)[O-])N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](CCc1ccccc1)C(=O)[O-] ZINC000958527786 1072834065 /nfs/dbraw/zinc/83/40/65/1072834065.db2.gz BCIKOPFWNAQVFH-BBPIFNHPSA-N -2 0 610.707 5.566 50 0 KKAARL Cc1cc(-c2ccc(NC(=O)c3ccccc3C(=O)[O-])c(C)c2)ccc1NC(=O)c1ccccc1C(=O)[O-] ZINC000000754097 551541630 /nfs/dbraw/zinc/54/16/30/551541630.db2.gz SGBPRXVVOIKPMO-UHFFFAOYSA-N -2 0 508.530 5.871 50 0 KKAARL O=C([O-])[C@H](Cc1cc(Br)c([O-])c(Br)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002539237 552128178 /nfs/dbraw/zinc/12/81/78/552128178.db2.gz DGAVNNURVZYVLW-NRFANRHFSA-N -2 0 561.226 5.452 50 0 KKAARL O=S(c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1 ZINC000003156556 552297728 /nfs/dbraw/zinc/29/77/28/552297728.db2.gz ZKZKMLKTQUCSNX-UHFFFAOYSA-N -2 0 549.860 5.315 50 0 KKAARL O=C1OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c([O-])c(Br)c2)c2ccccc21 ZINC000004284467 552456212 /nfs/dbraw/zinc/45/62/12/552456212.db2.gz OBRGVMYQZVQHGO-UHFFFAOYSA-N -2 0 633.912 6.610 50 0 KKAARL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC ZINC000008397864 552997813 /nfs/dbraw/zinc/99/78/13/552997813.db2.gz RRGQVCDYKCICLJ-UHFFFAOYSA-N -2 0 510.594 5.674 50 0 KKAARL COc1ccc(CC(=O)Nc2ccc(Cc3ccc(NC(=O)Cc4ccc(OC)cc4)c(C(=O)[O-])c3)cc2C(=O)[O-])cc1 ZINC000008417441 553013027 /nfs/dbraw/zinc/01/30/27/553013027.db2.gz BWWFPAPNIKSNRC-UHFFFAOYSA-N -2 0 582.609 5.053 50 0 KKAARL Cc1ccccc1C(=O)Nc1ccc(Cc2ccc(NC(=O)c3ccccc3C)c(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000008935182 553193184 /nfs/dbraw/zinc/19/31/84/553193184.db2.gz LIDSKGWYLIHTHE-UHFFFAOYSA-N -2 0 522.557 5.795 50 0 KKAARL CCCC[C@@H](CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OC[C@@H](CC)CCCC)cc3[O-])n2)c([O-])c1 ZINC000011677890 553340174 /nfs/dbraw/zinc/34/01/74/553340174.db2.gz XVAMCHGMPYWHNL-MKPDMIMOSA-N -2 0 627.826 9.483 50 0 world KKAARL O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc([N-]S(=O)(=O)c2cccs2)cc([N-]S(=O)(=O)c2cccs2)c1 ZINC000096022291 553720674 /nfs/dbraw/zinc/72/06/74/553720674.db2.gz LDHLZRPJWTUBTI-UHFFFAOYSA-N -2 0 655.645 6.701 50 0 KKAARL O=C([O-])c1ccccc1C(=O)Nc1ccc(C2(c3ccc(NC(=O)c4ccccc4C(=O)[O-])cc3)c3ccccc3-c3ccccc32)cc1 ZINC000097940301 553764305 /nfs/dbraw/zinc/76/43/05/553764305.db2.gz JYZFZRHPZKZDHN-UHFFFAOYSA-N -2 0 644.683 7.951 50 0 KKAARL O=C([O-])c1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccccc3)ccc2/C=C/c2ccc(NC(=O)c3ccccc3)cc2S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000097965535 553905546 /nfs/dbraw/zinc/90/55/46/553905546.db2.gz TXZPRGMAOALXHD-VAWYXSNFSA-N -2 0 816.870 7.360 50 0 KKAARL O=C([O-])c1ccc(NC(=O)CCCN2C(=O)S/C(=C3/SC(=O)N(CCCC(=O)Nc4ccc(C(=O)[O-])cc4)C3=S)C2=S)cc1 ZINC000097966389 553908639 /nfs/dbraw/zinc/90/86/39/553908639.db2.gz VFCQSCKPNNORLA-QURGRASLSA-N -2 0 672.788 5.425 50 0 KKAARL COc1ccc(Cc2nnc(Nc3ccc(Oc4ccc(Nc5nnc(Cc6ccc(OC)cc6)c(=O)[n-]5)cc4)cc3)[n-]c2=O)cc1 ZINC000033357322 553947836 /nfs/dbraw/zinc/94/78/36/553947836.db2.gz NCIMPPGSHXFLEA-UHFFFAOYSA-N -2 0 630.665 5.946 50 0 KKAARL O=C([O-])c1c2ccccc2nc2c1CCC/C2=C/c1cccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)[O-])c1 ZINC000097981389 553993563 /nfs/dbraw/zinc/99/35/63/553993563.db2.gz FSZSCPSWUJNPNM-SRPFLQSCSA-N -2 0 552.630 7.933 50 0 KKAARL O=C([O-])c1ccc(N2C(=O)c3ccc(Oc4cccc(Oc5ccc6c(c5)C(=O)N(c5ccc(C(=O)[O-])cc5)C6=O)c4)cc3C2=O)cc1 ZINC000098000389 554050491 /nfs/dbraw/zinc/05/04/91/554050491.db2.gz AWNWTCRDCDHRQF-UHFFFAOYSA-N -2 0 640.560 6.269 50 0 KKAARL Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)[N-]c1nonc1[N-]C(=O)c1c(C)onc1-c1c(Cl)cccc1Cl ZINC000098005189 554057442 /nfs/dbraw/zinc/05/74/42/554057442.db2.gz VOPDFLAJHWAXFU-UHFFFAOYSA-N -2 0 608.225 7.115 50 0 KKAARL O=C([O-])c1cc(Cc2ccc(NC(=O)CSCc3ccccc3)c(C(=O)[O-])c2)ccc1NC(=O)CSCc1ccccc1 ZINC000098022990 554119988 /nfs/dbraw/zinc/11/99/88/554119988.db2.gz MUKHUXNGZHPFNI-UHFFFAOYSA-N -2 0 614.745 6.418 50 0 KKAARL O=C([O-])c1cc(Cc2ccc(NC(=O)COc3ccccc3Cl)c(C(=O)[O-])c2)ccc1NC(=O)COc1ccccc1Cl ZINC000098043395 554127092 /nfs/dbraw/zinc/12/70/92/554127092.db2.gz WYZOVSILGYGJQK-UHFFFAOYSA-N -2 0 623.445 6.016 50 0 KKAARL O=C([O-])c1cc(Br)ccc1NC(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)[O-])cc1 ZINC000098043424 554127128 /nfs/dbraw/zinc/12/71/28/554127128.db2.gz LWESNTGKGLROOW-UHFFFAOYSA-N -2 0 562.170 5.113 50 0 KKAARL O=c1[n-]c(Nc2ccc(Oc3ccc(Nc4nnc(-c5ccccc5)c(=O)[n-]4)cc3)cc2)nnc1-c1ccccc1 ZINC000098048864 554162145 /nfs/dbraw/zinc/16/21/45/554162145.db2.gz BYHJHOSTLSYSAW-UHFFFAOYSA-N -2 0 542.559 5.257 50 0 KKAARL O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1[O-])c1ccccc1[O-] ZINC000043207346 554298101 /nfs/dbraw/zinc/29/81/01/554298101.db2.gz QYPJBTMRYKRTFG-UHFFFAOYSA-N -2 0 510.160 6.292 50 0 in-vitro KKAARL Cc1[n-]n(-c2nc3ccccc3[nH]2)c(=O)c1C(c1c(C)[n-]n(-c2nc3ccccc3[nH]2)c1=O)c1ccc(C)cc1 ZINC000100430169 554390963 /nfs/dbraw/zinc/39/09/63/554390963.db2.gz SPFUCXABRSQAOZ-UHFFFAOYSA-N -2 0 530.592 5.327 50 0 KKAARL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1Cl ZINC000100500007 554405505 /nfs/dbraw/zinc/40/55/05/554405505.db2.gz BCHFFEHODCIQEY-PXJZQJOASA-N -2 0 527.068 6.944 50 0 KKAARL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2C)c1=O)c1cccc(O)c1 ZINC000100547418 554414387 /nfs/dbraw/zinc/41/43/87/554414387.db2.gz RTZRBGIMGZBUQT-NSOVKSMOSA-N -2 0 508.622 5.787 50 0 KKAARL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OCc1ccccc1Cl ZINC000100617208 554432953 /nfs/dbraw/zinc/43/29/53/554432953.db2.gz BQBCBKDKDJSCPL-UHFFFAOYSA-N -2 0 607.110 7.507 50 0 KKAARL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccc(F)cc1 ZINC000101616362 554806140 /nfs/dbraw/zinc/80/61/40/554806140.db2.gz ZOOQAXXNISEIJV-UHFFFAOYSA-N -2 0 604.638 6.633 50 0 KKAARL COc1cc(C(c2c(=O)n(C)[n-]c2-c2ccccc2)c2c(=O)n(C)[n-]c2-c2ccccc2)c(Br)cc1O ZINC000102835945 555079927 /nfs/dbraw/zinc/07/99/27/555079927.db2.gz UHUKPGTXJZETPE-JOCHJYFZSA-N -2 0 561.436 5.143 50 0 KKAARL COc1ccccc1[N-]S(=O)(=O)c1cccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(F)cc2C)c1 ZINC000102926451 555150907 /nfs/dbraw/zinc/15/09/07/555150907.db2.gz DTMMUPWSAWXHMS-UHFFFAOYSA-N -2 0 593.662 5.431 50 0 KKAARL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C(=O)OCC)[n-]n(-c2ccccc2)c1=O)c1cccc(Cl)c1 ZINC000102935714 555163186 /nfs/dbraw/zinc/16/31/86/555163186.db2.gz LGPNEDGVRWSJIY-UHFFFAOYSA-N -2 0 587.032 5.656 50 0 KKAARL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OCc1ccccc1F ZINC000102973362 555183274 /nfs/dbraw/zinc/18/32/74/555183274.db2.gz AZOHANADAZJYGC-UHFFFAOYSA-N -2 0 590.655 6.993 50 0 KKAARL CCCCCOC1=CC[C@@H](C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)C=C1 ZINC000135740179 571448921 /nfs/dbraw/zinc/44/89/21/571448921.db2.gz TWDZBNIGWDYNEY-DEOSSOPVSA-N -2 0 524.665 6.885 50 0 KKAARL CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(c2cccc(C(=O)[O-])c2)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(c2cccc(C(=O)[O-])c2)C3=O)cc1 ZINC000150393133 571474880 /nfs/dbraw/zinc/47/48/80/571474880.db2.gz KKCZRMDGVRNFTA-UHFFFAOYSA-N -2 0 758.739 8.595 50 0 KKAARL O=C([O-])c1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(C(=O)Nc6ccccc6C(=O)[O-])cc5C4=O)cc3)cc1)C2=O ZINC000150408537 571480829 /nfs/dbraw/zinc/48/08/29/571480829.db2.gz KLEDRCUSMWPOFS-UHFFFAOYSA-N -2 0 786.709 6.981 50 0 KKAARL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)nn(-c2ccccc2)c1Cl)c1c(=O)n(-c2ccccc2)[n-]c1C(=O)OCC ZINC000150422099 571488007 /nfs/dbraw/zinc/48/80/07/571488007.db2.gz QDCNMELXJABSAQ-UHFFFAOYSA-N -2 0 667.122 6.150 50 0 KKAARL CCOc1cc(C(c2c(=O)n(-c3ccccc3Cl)[n-]c2-c2ccccc2)c2c(=O)n(-c3ccccc3Cl)[n-]c2-c2ccccc2)c(Cl)cc1O ZINC000150431772 571493667 /nfs/dbraw/zinc/49/36/67/571493667.db2.gz CZDHWGCUCKUAQM-MGBGTMOVSA-N -2 0 724.044 9.636 50 0 KKAARL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(C2(c3ccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)[O-])cc3)c3ccccc3-c3ccccc32)cc1 ZINC000150445327 571500404 /nfs/dbraw/zinc/50/04/04/571500404.db2.gz YSVWPWZNJHNJLO-PSWJWLENSA-N -2 0 656.779 7.709 50 0 KKAARL O=C(c1cc(S(=O)(=O)[N-]c2ccc(F)cc2)c(Cl)cc1Cl)N1CCN(C(=O)c2cc(S(=O)(=O)[N-]c3ccc(F)cc3)c(Cl)cc2Cl)CC1 ZINC000150451231 571502841 /nfs/dbraw/zinc/50/28/41/571502841.db2.gz HHSPNAHPLFBHPA-UHFFFAOYSA-N -2 0 778.470 6.778 50 0 KKAARL Cc1nn(-c2ccccc2)c(Oc2ccc(-c3ccccc3)cc2)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000150481316 571512588 /nfs/dbraw/zinc/51/25/88/571512588.db2.gz YWMFKCALLDBZDY-UHFFFAOYSA-N -2 0 684.800 9.220 50 0 KKAARL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(C2(c3ccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)[O-])cc3)c3ccccc3-c3ccccc32)cc1 ZINC000150624718 571523637 /nfs/dbraw/zinc/52/36/37/571523637.db2.gz YSVWPWZNJHNJLO-XDPXVBSOSA-N -2 0 656.779 7.709 50 0 KKAARL C=Cc1c(C)c2cc3nc(c(CC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)[O-])c(CCC(=O)[O-])c3C ZINC000150656136 571526893 /nfs/dbraw/zinc/52/68/93/571526893.db2.gz IETPFVLDECZMHT-MHZLTWQESA-N -2 0 722.843 6.265 50 0 KKAARL O=C([O-])c1ccccc1C(=O)N(C(=O)CCCC(=O)N(C(=O)c1ccccc1C(=O)[O-])c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000159718145 571530615 /nfs/dbraw/zinc/53/06/15/571530615.db2.gz LRZYSNQKAVPSEN-UHFFFAOYSA-N -2 0 668.571 5.117 50 0 KKAARL CCN(CC)c1ccc(C(c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000164318484 571545597 /nfs/dbraw/zinc/54/55/97/571545597.db2.gz ICDOPBBUPGNSOV-UHFFFAOYSA-N -2 0 729.732 8.753 50 0 KKAARL Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNc1ccc(O)c(C(=O)[O-])c1)C(=O)C(=O)C3C(C)C)C(=CNc1ccc(O)c(C(=O)[O-])c1)C(=O)C(=O)C2C(C)C ZINC000210987302 571575997 /nfs/dbraw/zinc/57/59/97/571575997.db2.gz OABHSHZKXLTWKD-XFPKHNAPSA-N -2 0 788.806 8.111 50 0 KKAARL Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Br)cc2)c1=O)c1cccc(O)c1 ZINC000248068317 572253126 /nfs/dbraw/zinc/25/31/26/572253126.db2.gz XVVLDQBZPZZEGV-LNWKWYTESA-N -2 0 610.306 6.079 50 0 KKAARL CC1(C)[C@@H](C(=O)Nc2ccc(Oc3ccc(NC(=O)[C@H]4CC[C@](C)(C(=O)[O-])C4(C)C)cc3)cc2)CC[C@]1(C)C(=O)[O-] ZINC000252518029 572262217 /nfs/dbraw/zinc/26/22/17/572262217.db2.gz XQSXVXXEICFUMV-MIZPTILZSA-N -2 0 564.679 6.410 50 0 KKAARL O=C([O-])c1c2ccccc2nc2c1CCC/C2=C\c1cccc(/C=C2/CCCc3c(C(=O)[O-])c4ccccc4nc32)c1 ZINC000102970881 1071059891 /nfs/dbraw/zinc/05/98/91/1071059891.db2.gz FSZSCPSWUJNPNM-KDMDJZHMSA-N -2 0 552.630 7.933 50 0 KKAARL COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1COc1ccccn1 ZINC000106362613 1071067924 /nfs/dbraw/zinc/06/79/24/1071067924.db2.gz ZMCZRRQOHRUZPC-UHFFFAOYSA-N -2 0 549.535 5.473 50 0 KKAARL CC(C)(C)[C@H]1Cc2c(C(=O)[O-])c3ccccc3nc2/C(=C\c2ccc(/C=C3\C[C@H](C(C)(C)C)Cc4c3nc3ccccc3c4C(=O)[O-])cc2)C1 ZINC000150464918 1071171800 /nfs/dbraw/zinc/17/18/00/1071171800.db2.gz IZSWOMGIYIUFCQ-IGYVAEABSA-N -2 0 664.846 10.478 50 0 KKAARL C=Cc1c(C)c2cc3nc(c(CC(=O)N[C@H](Cc4ccc(O)cc4)C(=O)[O-])c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]3C ZINC000150656128 1071211905 /nfs/dbraw/zinc/21/19/05/1071211905.db2.gz ZCZCKFJCKAMHKJ-GYQSVOFZSA-N -3 0 759.860 7.234 50 0 KKAARL O=C([O-])c1ccccc1C(=O)Nc1ccc(Oc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2)cc1 ZINC000952992276 1071298455 /nfs/dbraw/zinc/29/84/55/1071298455.db2.gz CYZNXFZXBWKHLX-LADGPHEKSA-N -2 0 502.523 5.259 50 0 KKAARL Cc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccc(Cl)cc1 ZINC000254791285 1072879351 /nfs/dbraw/zinc/87/93/51/1072879351.db2.gz GVXDQXKNYZEUJS-UHFFFAOYSA-N -2 0 568.011 5.601 50 0 KKAARL CC(=O)c1sc([N-]c2nnc(-c3ccc(-c4nnc([N-]c5nc(C)c(C(C)=O)s5)o4)cc3)o2)nc1C ZINC000001629837 551687140 /nfs/dbraw/zinc/68/71/40/551687140.db2.gz RSIIOIFGZPDTRE-UHFFFAOYSA-N -2 0 522.572 5.209 50 0 KKAARL Cc1ccc(S(=O)(=O)[N-]c2ccccc2OCOc2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000003144334 552296655 /nfs/dbraw/zinc/29/66/55/552296655.db2.gz QTTQKBQEYLVYIK-UHFFFAOYSA-N -2 0 538.647 5.320 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2ccc(Cl)cc2Cl)o1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000008439657 553035979 /nfs/dbraw/zinc/03/59/79/553035979.db2.gz GQODRKSFSSJKQK-UHFFFAOYSA-N -2 0 571.464 7.833 50 0 KKAARL CCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OCC ZINC000009925870 553316968 /nfs/dbraw/zinc/31/69/68/553316968.db2.gz OVGFDXOXYLDTOI-UHFFFAOYSA-N -2 0 524.621 6.064 50 0 KKAARL Cc1cc(-c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])c(C)c2)ccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000022845161 553760104 /nfs/dbraw/zinc/76/01/04/553760104.db2.gz HRFCWQXRUTXTQE-NVPYSNMXSA-N -2 0 520.626 5.629 50 0 KKAARL O=C([O-])CCCCCCCCCCCC(=O)CCCCCCC(=O)CCCCCCCCCCCC(=O)[O-] ZINC000025628706 553812480 /nfs/dbraw/zinc/81/24/80/553812480.db2.gz ADLDDXKFYNAGMK-UHFFFAOYSA-N -2 0 538.810 9.217 50 0 KKAARL O=C([O-])c1cc(NC(=O)c2cccc3ccccc32)c(C(=O)[O-])cc1NC(=O)c1cccc2ccccc21 ZINC000003142695 561681415 /nfs/dbraw/zinc/68/14/15/561681415.db2.gz RTHKSIIZTFOIHL-UHFFFAOYSA-N -2 0 504.498 5.894 50 0 KKAARL O=C([O-])c1c2ccccc2nc2c1CCC/C2=C\c1ccc(-c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)o1 ZINC000097981391 553993545 /nfs/dbraw/zinc/99/35/45/553993545.db2.gz OSRAPIOVMPWTRR-HTXNQAPBSA-N -2 0 538.585 5.661 50 0 KKAARL CC1(C)C[C@](C)(c2ccc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)cc2)c2cc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)ccc21 ZINC000098043315 554126399 /nfs/dbraw/zinc/12/63/99/554126399.db2.gz UTODHZAPSOTUTO-PSXMRANNSA-N -2 0 614.610 5.672 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccc(C)cc2)cc1 ZINC000100065345 554199418 /nfs/dbraw/zinc/19/94/18/554199418.db2.gz NQVHPQNNMADWPB-UHFFFAOYSA-N -2 0 570.649 6.794 50 0 KKAARL COc1ccc(C(c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)cc1OC ZINC000100065790 554199849 /nfs/dbraw/zinc/19/98/49/554199849.db2.gz MGPNBTGRMCHNRA-UHFFFAOYSA-N -2 0 620.709 8.001 50 0 KKAARL CCc1ccc(-n2[n-]c(C)c(C(c3c(C)[n-]n(-c4ccc(CC)cc4)c3=O)c3ccccc3O)c2=O)cc1 ZINC000100088485 554210014 /nfs/dbraw/zinc/21/00/14/554210014.db2.gz IIFUDFZIFJUYME-UHFFFAOYSA-N -2 0 508.622 6.097 50 0 KKAARL O=C([O-])COc1ccc(Br)cc1C(c1c2ccccc2[nH]c1C(=O)[O-])c1c2ccccc2[nH]c1C(=O)[O-] ZINC000038148338 554270522 /nfs/dbraw/zinc/27/05/22/554270522.db2.gz IBIRGJAOPBORGU-UHFFFAOYSA-N -3 0 563.360 5.452 50 0 KKAARL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OCc1ccccc1 ZINC000100617207 554432848 /nfs/dbraw/zinc/43/28/48/554432848.db2.gz CQAQRHAZDXSJIY-UHFFFAOYSA-N -2 0 572.665 6.854 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1OC(=O)c1ccc(Cl)cc1 ZINC000100617302 554432874 /nfs/dbraw/zinc/43/28/74/554432874.db2.gz UEWOTJYYTWJLFD-UHFFFAOYSA-N -2 0 591.067 7.139 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1C(F)(F)F ZINC000100617215 554432883 /nfs/dbraw/zinc/43/28/83/554432883.db2.gz RJIVGDNWMOFMDQ-UHFFFAOYSA-N -2 0 504.512 6.285 50 0 KKAARL O=c1sc2ccccc2c([O-])c1C(c1ccc(F)c(Br)c1)c1c([O-])c2ccccc2sc1=O ZINC000100847569 554491435 /nfs/dbraw/zinc/49/14/35/554491435.db2.gz NQYSCTBSHQKXDS-UHFFFAOYSA-N -2 0 541.419 6.329 50 0 KKAARL O=C([O-])c1cc(-c2ccc(NC(=O)Cc3ccc(Cl)cc3)c(C(=O)[O-])c2)ccc1NC(=O)Cc1ccc(Cl)cc1 ZINC000068198266 554538562 /nfs/dbraw/zinc/53/85/62/554538562.db2.gz CGVAYILJGCHTGY-UHFFFAOYSA-N -2 0 577.420 6.419 50 0 KKAARL COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000101509125 554791771 /nfs/dbraw/zinc/79/17/71/554791771.db2.gz ABPVRTMIKNAJAF-UHFFFAOYSA-N -2 0 605.599 6.037 50 0 KKAARL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccccc1F ZINC000101616358 554806118 /nfs/dbraw/zinc/80/61/18/554806118.db2.gz VQRWNPZFCOEXRS-UHFFFAOYSA-N -2 0 604.638 6.633 50 0 KKAARL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(=O)c1cccc(C)c1 ZINC000101616375 554806125 /nfs/dbraw/zinc/80/61/25/554806125.db2.gz VUPSPZGOTMZWKA-UHFFFAOYSA-N -2 0 600.675 6.802 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccccc2Cl)cc1 ZINC000101616436 554806210 /nfs/dbraw/zinc/80/62/10/554806210.db2.gz HJAOLYLZOYNXOI-UHFFFAOYSA-N -2 0 591.067 7.139 50 0 KKAARL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C(=O)OCC)[n-]n(-c2ccccc2)c1=O)c1cc(OC)ccc1OC ZINC000102936082 555163657 /nfs/dbraw/zinc/16/36/57/555163657.db2.gz XYQHHNKPFAHFEN-UHFFFAOYSA-N -2 0 612.639 5.020 50 0 KKAARL O=C([O-])c1ccccc1C(=O)Oc1ccccc1[C@@H]1CC(c2ccc(Cl)cc2)=NN1C(=O)c1ccccc1C(=O)[O-] ZINC000102940201 555168501 /nfs/dbraw/zinc/16/85/01/555168501.db2.gz DFKDRUBVCWXRNC-SANMLTNESA-N -2 0 568.969 5.947 50 0 KKAARL COc1ccc(-c2[n-]n(-c3ccccc3)c(=O)c2C(c2c(-c3ccc(OC)cc3)[n-]n(-c3ccccc3)c2=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000150411294 571483559 /nfs/dbraw/zinc/48/35/59/571483559.db2.gz JOLVYVLJZYBZKC-UHFFFAOYSA-N -3 0 664.718 7.699 50 0 KKAARL Nc1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(Cl)c(Cl)c3)cc(-c3cc(-c4ccc(Cl)c(Cl)c4)nc([N-]S(=O)(=O)c4ccc(N)cc4)n3)n2)cc1 ZINC000150577087 571521749 /nfs/dbraw/zinc/52/17/49/571521749.db2.gz BLKZQWHYOHQLQD-UHFFFAOYSA-N -2 0 788.526 7.647 50 0 KKAARL O=C([O-])c1ccccc1C1=C2C=C(Br)C(=O)C(Br)[C@@H]2Oc2c(Br)c([O-])c(Br)cc21 ZINC000238791381 572188523 /nfs/dbraw/zinc/18/85/23/572188523.db2.gz LSVNOZGZPJDBSO-GOSISDBHSA-N -2 0 649.911 6.635 50 0 KKAARL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(C2(c3ccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)[O-])cc3)c3ccccc3-c3ccccc32)cc1 ZINC000252695357 572281884 /nfs/dbraw/zinc/28/18/84/572281884.db2.gz YSVWPWZNJHNJLO-GZXHTMMISA-N -2 0 656.779 7.709 50 0 KKAARL COc1c(Cl)cc(Cl)cc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000253387601 572282555 /nfs/dbraw/zinc/28/25/55/572282555.db2.gz PNRXXEVOLJPIHF-LNWKWYTESA-N -2 0 535.431 6.163 50 0 KKAARL CC(C)(C)[C@H]1Cc2c(C(=O)[O-])c3ccccc3nc2/C(=C/c2ccc(/C=C3\C[C@H](C(C)(C)C)Cc4c(C(=O)[O-])c5ccccc5nc43)cc2)C1 ZINC000161319275 1069840140 /nfs/dbraw/zinc/84/01/40/1069840140.db2.gz IZSWOMGIYIUFCQ-WYWITIKESA-N -2 0 664.846 10.478 50 0 KKAARL COc1ccc(NC(=O)c2ccc(Cc3ccc(NC(=O)c4ccc(OC)c(OC)c4)c(C(=O)[O-])c3)cc2C(=O)[O-])cc1OC ZINC000106424977 1071070551 /nfs/dbraw/zinc/07/05/51/1071070551.db2.gz JHFFHVCTIFHYJR-UHFFFAOYSA-N -2 0 614.607 5.213 50 0 KKAARL CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)=O)CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@]1(C)C(=O)[O-] ZINC000250754264 1071230289 /nfs/dbraw/zinc/23/02/89/1071230289.db2.gz HYMCMWIFWYXIRT-XGXSGSDFSA-N -2 0 530.702 5.738 50 0 KKAARL COc1cc(Cc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(OC)c2)ccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000000826907 551545237 /nfs/dbraw/zinc/54/52/37/551545237.db2.gz HKVLTTLFRLKBTG-UHFFFAOYSA-N -2 0 566.701 5.513 50 0 KKAARL CC(C)(CC(=O)Nc1scc(-c2cccs2)c1C(=O)[O-])CC(=O)Nc1scc(-c2cccs2)c1C(=O)[O-] ZINC000001872585 551720096 /nfs/dbraw/zinc/72/00/96/551720096.db2.gz YUHQZBFHEDBIRV-UHFFFAOYSA-N -2 0 574.727 7.047 50 0 KKAARL O=C([O-])c1cc(-c2ccc(Oc3ccc(-c4cc(C(=O)[O-])c5ccccc5n4)cc3)cc2)nc2ccccc21 ZINC000002078712 551750565 /nfs/dbraw/zinc/75/05/65/551750565.db2.gz SBSAYFGNCLIRDD-UHFFFAOYSA-N -2 0 512.521 7.306 50 0 KKAARL Cc1ccc(-c2csc(NC(=O)CC(C)(C)CC(=O)Nc3scc(-c4ccc(C)cc4)c3C(=O)[O-])c2C(=O)[O-])cc1 ZINC000002158397 551780103 /nfs/dbraw/zinc/78/01/03/551780103.db2.gz AZPFHONVUALUSU-UHFFFAOYSA-N -2 0 590.723 7.540 50 0 KKAARL Cc1ccc(S(=O)(=O)[N-]c2nc3ccc(-c4ccc5nc([N-]S(=O)(=O)c6ccc(C)cc6)oc5c4)cc3o2)cc1 ZINC000002179603 551784669 /nfs/dbraw/zinc/78/46/69/551784669.db2.gz MTLHVBSDSZQBBR-UHFFFAOYSA-N -2 0 574.640 5.854 50 0 KKAARL O=c1[n-]c(Nc2ccc(Oc3ccc(Nc4nnc(Cc5ccccc5)c(=O)[n-]4)cc3)cc2)nnc1Cc1ccccc1 ZINC000002718735 552163737 /nfs/dbraw/zinc/16/37/37/552163737.db2.gz UPWXMAJTGZEVQR-UHFFFAOYSA-N -2 0 570.613 5.929 50 0 KKAARL O=C1c2ccc(-c3ccc4c(c3)C(=O)N(c3ccc([S-])cc3)C4=O)cc2C(=O)N1c1ccc([S-])cc1 ZINC000002934782 552227220 /nfs/dbraw/zinc/22/72/20/552227220.db2.gz CGIHLSOAKLYFEO-UHFFFAOYSA-N -2 0 508.580 5.532 50 0 KKAARL O=C([O-])c1cccc(N2CP(c3ccccc3)CN(c3cccc(C(=O)[O-])c3)CP(c3ccccc3)C2)c1 ZINC000003020520 552263672 /nfs/dbraw/zinc/26/36/72/552263672.db2.gz QOOITFPTRLTDED-UHFFFAOYSA-N -2 0 542.512 5.854 50 0 KKAARL O=C([O-])c1cc(Cc2cccc(NC(=O)Cc3cccs3)c2C(=O)[O-])ccc1NC(=O)Cc1cccs1 ZINC000003109215 552289549 /nfs/dbraw/zinc/28/95/49/552289549.db2.gz CLQANAKGPYOWDV-UHFFFAOYSA-N -2 0 534.615 5.159 50 0 KKAARL O=C([O-])c1cc(-c2ccc(NC(=O)c3cccc(F)c3)c(C(=O)[O-])c2)ccc1NC(=O)c1cccc(F)c1 ZINC000003667001 552409241 /nfs/dbraw/zinc/40/92/41/552409241.db2.gz NLLJGHICDDYOKM-UHFFFAOYSA-N -2 0 516.456 5.533 50 0 KKAARL Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2OCCCCOc2ccc(Cl)cc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000004015259 552426468 /nfs/dbraw/zinc/42/64/68/552426468.db2.gz NEBXIZLSAHOBDV-UHFFFAOYSA-N -2 0 649.618 7.450 50 0 KKAARL O=C(Nc1ccccc1)Nc1ccc(/C=C/c2ccc(NC(=O)Nc3ccccc3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1 ZINC000004016628 552427843 /nfs/dbraw/zinc/42/78/43/552427843.db2.gz SEXWRZHFWPOWFA-VAWYXSNFSA-N -2 0 608.654 5.638 50 0 KKAARL O=C([O-])CCC(=O)Nc1ccc(-c2cc(-c3ccc(NC(=O)CCC(=O)[O-])cc3)nc(-c3ccccc3)n2)cc1 ZINC000004018656 552429773 /nfs/dbraw/zinc/42/97/73/552429773.db2.gz LOIZUMUIVZWGMV-UHFFFAOYSA-N -2 0 538.560 5.084 50 0 KKAARL Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1c(C)[n-]n(-c2nc(-c3ccccc3O)cs2)c1=O)c1ccc(Br)cc1 ZINC000004180065 552446636 /nfs/dbraw/zinc/44/66/36/552446636.db2.gz VSNPDFZAUWDDMG-UHFFFAOYSA-N -2 0 713.639 7.687 50 0 KKAARL CCOC(=O)c1cc(Br)ccc1-c1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)o1 ZINC000008443305 553045855 /nfs/dbraw/zinc/04/58/55/553045855.db2.gz XSLLWDKATVOCPF-UHFFFAOYSA-N -2 0 653.533 7.465 50 0 KKAARL COc1cc(C(c2c([O-])c3cc(C)ccc3oc2=O)c2c([O-])c3cc(C)ccc3oc2=O)cc(OC)c1OC ZINC000008453191 553065779 /nfs/dbraw/zinc/06/57/79/553065779.db2.gz RUCYAEGZJMOVSC-UHFFFAOYSA-N -2 0 530.529 5.133 50 0 KKAARL O=C(Nc1ccc(Oc2ccc(NC(=O)c3cc(Cl)ccc3[O-])cc2)cc1)c1cc(Cl)ccc1[O-] ZINC000011617269 553339850 /nfs/dbraw/zinc/33/98/50/553339850.db2.gz VGXPBWCSRZXXQV-UHFFFAOYSA-N -2 0 509.345 6.702 50 0 KKAARL Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C(c1c(C)[n-]n(-c2cccc(Cl)c2)c1=O)c1ccc(C)cc1 ZINC000012311220 553357188 /nfs/dbraw/zinc/35/71/88/553357188.db2.gz MCOYFAMQKVBLKV-UHFFFAOYSA-N -2 0 519.432 6.881 50 0 KKAARL COc1ccccc1[N-]S(=O)(=O)c1cccc(N2C(=O)c3ccccc3C(=CNc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)C2=O)c1 ZINC000097980489 553988914 /nfs/dbraw/zinc/98/89/14/553988914.db2.gz JQMHFJIETBAFIQ-MWAVMZGNSA-N -2 0 710.794 5.344 50 0 KKAARL COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2cccs2)ccc1N1CCCC1 ZINC000097982922 554006583 /nfs/dbraw/zinc/00/65/83/554006583.db2.gz JSANYNHNYPULJE-UHFFFAOYSA-N -2 0 612.755 5.211 50 0 KKAARL O=c1oc2ccccc2c([O-])c1C(c1c[nH]nc1-c1ccc(Br)cc1)c1c(=O)oc2ccccc2c1[O-] ZINC000097984430 554016874 /nfs/dbraw/zinc/01/68/74/554016874.db2.gz GVXZTKHJRYYZMS-UHFFFAOYSA-N -2 0 557.356 5.643 50 0 KKAARL CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(Cc3ccc(NC(=O)COc4ccc([C@@H](C)CC)cc4)c(C(=O)[O-])c3)cc2C(=O)[O-])cc1 ZINC000098023115 554120239 /nfs/dbraw/zinc/12/02/39/554120239.db2.gz HBQXNYCLWMEFOQ-DQEYMECFSA-N -2 0 666.771 7.736 50 0 KKAARL O=C([O-])c1cc(-c2ccc(NC(=O)COc3ccccc3Cl)c(C(=O)[O-])c2)ccc1NC(=O)COc1ccccc1Cl ZINC000098023108 554120331 /nfs/dbraw/zinc/12/03/31/554120331.db2.gz KEMYOGHTUUUVJF-UHFFFAOYSA-N -2 0 609.418 6.092 50 0 KKAARL CC1(C)C[C@@](C)(c2ccc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)cc2)c2cc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)ccc21 ZINC000098043314 554126395 /nfs/dbraw/zinc/12/63/95/554126395.db2.gz UTODHZAPSOTUTO-BHVANESWSA-N -2 0 614.610 5.672 50 0 KKAARL O=C([O-])c1cc(-c2ccc(NC(=O)COc3ccc(Br)cc3)c(C(=O)[O-])c2)ccc1NC(=O)COc1ccc(Br)cc1 ZINC000098044770 554129757 /nfs/dbraw/zinc/12/97/57/554129757.db2.gz JFACPPUASHJCMY-UHFFFAOYSA-N -2 0 698.320 6.310 50 0 KKAARL COc1ccc(CC(=O)Nc2ccc(-c3ccc(NC(=O)Cc4ccc(OC)cc4)c(C(=O)[O-])c3)cc2C(=O)[O-])cc1 ZINC000098045550 554132456 /nfs/dbraw/zinc/13/24/56/554132456.db2.gz OYUMIYBBJAYCED-UHFFFAOYSA-N -2 0 568.582 5.130 50 0 KKAARL CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O ZINC000100427387 554389871 /nfs/dbraw/zinc/38/98/71/554389871.db2.gz CXQHEXWJGZEPFP-MSGWKZGBSA-N -2 0 586.689 5.255 50 0 KKAARL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1Cl ZINC000100499764 554405267 /nfs/dbraw/zinc/40/52/67/554405267.db2.gz AXBYLMLWDGHBKK-NOZRDPDXSA-N -2 0 539.850 7.017 50 0 KKAARL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1Cl ZINC000100499762 554405294 /nfs/dbraw/zinc/40/52/94/554405294.db2.gz AXBYLMLWDGHBKK-UKILVPOCSA-N -2 0 539.850 7.017 50 0 KKAARL COc1cc(C(c2c3ccccc3[nH]c2C(=O)[O-])c2c3ccccc3[nH]c2C(=O)[O-])cc(I)c1O ZINC000059612345 554412342 /nfs/dbraw/zinc/41/23/42/554412342.db2.gz SUMGULJKCHBHTG-UHFFFAOYSA-N -2 0 582.350 5.545 50 0 KKAARL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1ccccc1Cl ZINC000101534515 554795465 /nfs/dbraw/zinc/79/54/65/554795465.db2.gz DEWHZKYFQSFFFT-NOZRDPDXSA-N -2 0 506.940 5.989 50 0 KKAARL Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1[C@@H](c1[n-]n(-c2ccccc2)c(=O)c1C)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000102694692 555009641 /nfs/dbraw/zinc/00/96/41/555009641.db2.gz BMSUETPYNCWBPY-XIFFEERXSA-N -2 0 608.702 7.553 50 0 KKAARL COc1ccccc1[N-]S(=O)(=O)c1cccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc(C)c2)c1 ZINC000102926469 555150757 /nfs/dbraw/zinc/15/07/57/555150757.db2.gz RNKJPLIKCCZRGJ-UHFFFAOYSA-N -2 0 575.672 5.292 50 0 KKAARL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C(=O)OCC)[n-]n(-c2ccccc2)c1=O)c1ccc(C)cc1 ZINC000102932564 555160279 /nfs/dbraw/zinc/16/02/79/555160279.db2.gz DJGCQQVPBLRVLJ-UHFFFAOYSA-N -2 0 566.614 5.311 50 0 KKAARL CCCCCCn1[n-]c(C)c(C(c2c(C)[n-]n(CCCCCC)c2=O)c2ccc(Br)cc2)c1=O ZINC000136835941 571449774 /nfs/dbraw/zinc/44/97/74/571449774.db2.gz DLYLQUXTZMVJJR-UHFFFAOYSA-N -2 0 531.539 6.386 50 0 KKAARL O=C([O-])c1ccc2c(c1)C1(OC2=O)c2cc(Br)c([O-])c(Br)c2Oc2c(Br)c([O-])c(Br)cc21 ZINC000150339869 571457595 /nfs/dbraw/zinc/45/75/95/571457595.db2.gz FPDSBVLLOWTCAO-UHFFFAOYSA-N -3 0 691.904 6.414 50 0 KKAARL CCN(CC)c1ccc(C(c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000150390352 571472747 /nfs/dbraw/zinc/47/27/47/571472747.db2.gz QCBZABMTJGYZKY-ZEQRLZLVSA-N -2 0 729.732 8.376 50 0 KKAARL COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1COc1cc(C)c(Cl)cc1C(C)C ZINC000150410808 571483310 /nfs/dbraw/zinc/48/33/10/571483310.db2.gz RPRUFDLVFFHTDM-UHFFFAOYSA-N -2 0 639.100 8.164 50 0 KKAARL COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1 ZINC000150447364 571501303 /nfs/dbraw/zinc/50/13/03/571501303.db2.gz RRIFKSJFTOHTGS-UHFFFAOYSA-N -2 0 682.180 5.000 50 0 KKAARL O=C([N-]S(=O)(=O)c1cnccc1Nc1cccc(C(F)(F)F)c1)NCCCCCCNC(=O)[N-]S(=O)(=O)c1cnccc1Nc1cccc(C(F)(F)F)c1 ZINC000158878635 571529923 /nfs/dbraw/zinc/52/99/23/571529923.db2.gz UYTBNZDGVPAAIK-UHFFFAOYSA-N -2 0 802.780 6.238 50 0 KKAARL Cc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@@H](C(=O)Nc3ccccc3)N3[C@H](c4ccc(C)cc4)[C@H](C(=O)[O-])[C@H](C(=O)Nc4ccccc4)N23)cc1 ZINC000248101258 572253583 /nfs/dbraw/zinc/25/35/83/572253583.db2.gz PHUMQVUONQQFTM-IDPSDNDTSA-N -2 0 618.690 5.048 50 0 KKAARL O=C([O-])c1ccccc1-c1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)o1 ZINC000253401040 572285125 /nfs/dbraw/zinc/28/51/25/572285125.db2.gz FIGCRSATKGRFOH-GOSISDBHSA-N -2 0 528.900 6.218 50 0 KKAARL O=C([O-])c1ccccc1Oc1nc(Oc2ccccc2C(=O)[O-])nc(N(c2ccccc2)c2ccccc2)n1 ZINC000002464516 1069783935 /nfs/dbraw/zinc/78/39/35/1069783935.db2.gz BRKLBNPGWVJUQS-UHFFFAOYSA-N -2 0 520.501 6.322 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(-c2ccccc2)cc1 ZINC000101176825 1071157816 /nfs/dbraw/zinc/15/78/16/1071157816.db2.gz WTXVMRBKRSBKJG-UHFFFAOYSA-N -2 0 512.613 6.933 50 0 KKAARL O=C([O-])c1cccc2c(Sc3ccc(Oc4ccc(Sc5ccc(C(=O)[O-])c6c(C(=O)[O-])cccc56)cc4)cc3)ccc(C(=O)[O-])c12 ZINC000150488460 1072905217 /nfs/dbraw/zinc/90/52/17/1072905217.db2.gz XWJJCKCDHYPEPU-UHFFFAOYSA-N -4 0 662.697 8.881 50 0 KKAARL CC(C)(c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1 ZINC000001689786 551689403 /nfs/dbraw/zinc/68/94/03/551689403.db2.gz VEORPZCZECFIRK-UHFFFAOYSA-N -2 0 543.875 6.474 50 0 in-vitro KKAARL Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2OCCOCCOc2ccc(Cl)cc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000004015260 552426558 /nfs/dbraw/zinc/42/65/58/552426558.db2.gz PDXRNPVJPZHUEO-UHFFFAOYSA-N -2 0 665.617 6.686 50 0 KKAARL CC(C)(c1ccc(Oc2ccc(NC(=O)CCC(=O)[O-])cc2)cc1)c1ccc(Oc2ccc(NC(=O)CCC(=O)[O-])cc2)cc1 ZINC000004016332 552427252 /nfs/dbraw/zinc/42/72/52/552427252.db2.gz HTVIRSOWEGLCAV-UHFFFAOYSA-N -2 0 610.663 7.204 50 0 KKAARL O=C1OC(c2cc(I)c([O-])c(I)c2)(c2cc(I)c([O-])c(I)c2)c2ccccc21 ZINC000008214582 552984436 /nfs/dbraw/zinc/98/44/36/552984436.db2.gz FWQKRBDABCRWKV-UHFFFAOYSA-N -2 0 821.912 5.979 50 0 in-man KKAARL O=C1OC2(c3ccccc31)c1cc(I)c([O-])c(I)c1Oc1c(I)c([O-])c(I)cc12 ZINC000008214556 552984457 /nfs/dbraw/zinc/98/44/57/552984457.db2.gz OALHHIHQOFIMEF-UHFFFAOYSA-N -2 0 835.895 6.084 50 0 endogenous,in-man KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 ZINC000008425737 553016563 /nfs/dbraw/zinc/01/65/63/553016563.db2.gz WLEJAVSKEMNOJK-UHFFFAOYSA-N -2 0 591.067 7.139 50 0 KKAARL O=C([O-])c1cc(Cc2ccc(NC(=O)C(c3ccccc3)c3ccccc3)c(C(=O)[O-])c2)ccc1NC(=O)C(c1ccccc1)c1ccccc1 ZINC000008427163 553019619 /nfs/dbraw/zinc/01/96/19/553019619.db2.gz MBONHHUZWVRQNV-UHFFFAOYSA-N -2 0 674.753 8.215 50 0 KKAARL CC(C)(C)[C@H](/C=C/c1ccc(Cl)cc1Cl)/N=C1\N=C(SCC(=O)[O-])N(c2cccc(C(=O)[O-])c2)C12CCCCC2 ZINC000008445537 553054493 /nfs/dbraw/zinc/05/44/93/553054493.db2.gz SEFQVYPZDVGRGX-GTWALGNGSA-N -2 0 602.584 7.915 50 0 KKAARL COC(=O)c1cccc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[n-]n(-c4ccccc4)c3=O)o2)c1 ZINC000008497105 553077329 /nfs/dbraw/zinc/07/73/29/553077329.db2.gz NYBYHLDEDYWTQC-UHFFFAOYSA-N -2 0 560.610 6.313 50 0 KKAARL Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)c1C ZINC000008576253 553078417 /nfs/dbraw/zinc/07/84/17/553078417.db2.gz LTWCFQGBMOZXPB-UHFFFAOYSA-N -2 0 595.486 5.452 50 0 KKAARL O=c1oc2ccccc2c([O-])c1C(c1cc(Br)ccc1F)c1c([O-])c2ccccc2oc1=O ZINC000009972476 553323270 /nfs/dbraw/zinc/32/32/70/553323270.db2.gz OUMNOCIRUFQVSC-UHFFFAOYSA-N -2 0 509.283 5.392 50 0 KKAARL O=c1oc2ccccc2c([O-])c1C(c1ccc(C(c2c(=O)oc3ccccc3c2[O-])c2c(=O)oc3ccccc3c2[O-])cc1)c1c(=O)oc2ccccc2c1[O-] ZINC000095543764 553703066 /nfs/dbraw/zinc/70/30/66/553703066.db2.gz BXKKDJUEVYKLOT-UHFFFAOYSA-N -4 0 746.680 7.295 50 0 KKAARL COc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2[O-])c(NC(=O)c2cc(Cl)cc(Cl)c2[O-])c1 ZINC000097950833 553805677 /nfs/dbraw/zinc/80/56/77/553805677.db2.gz IOJACYKNSHEBAX-UHFFFAOYSA-N -2 0 516.164 6.225 50 0 KKAARL O=C1Nc2c3c1cccc3c(S(=O)(=O)[N-]c1cccc3ccccc31)cc2S(=O)(=O)[N-]c1cccc2ccccc21 ZINC000029747849 553849100 /nfs/dbraw/zinc/84/91/00/553849100.db2.gz RVBOEODYPAXPPN-UHFFFAOYSA-N -2 0 579.659 6.314 50 0 KKAARL Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccccc4[N-]S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 ZINC000097961248 553876318 /nfs/dbraw/zinc/87/63/18/553876318.db2.gz KEIQBOHEMJRSTA-UHFFFAOYSA-N -2 0 744.895 8.000 50 0 KKAARL COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)ccc1Cl ZINC000097982870 554005685 /nfs/dbraw/zinc/00/56/85/554005685.db2.gz SZOGFLMKXAMVDE-UHFFFAOYSA-N -2 0 590.054 5.342 50 0 KKAARL O=C(CSc1nc2ccccc2o1)Nc1ccc(Cc2ccc(NC(=O)CSc3nc4ccccc4o3)c(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000098023054 554120269 /nfs/dbraw/zinc/12/02/69/554120269.db2.gz JFJRSUKBGXEUAE-UHFFFAOYSA-N -2 0 668.709 6.418 50 0 KKAARL O=C([O-])c1cc(Br)ccc1NC(=O)c1ccc(Oc2ccc(C(=O)Nc3ccc(Br)cc3C(=O)[O-])cc2)cc1 ZINC000098043421 554127130 /nfs/dbraw/zinc/12/71/30/554127130.db2.gz QMIPEJMQGONHCT-UHFFFAOYSA-N -2 0 654.267 6.905 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(Cl)cccc1Cl ZINC000100040546 554191975 /nfs/dbraw/zinc/19/19/75/554191975.db2.gz HNUMYKPPCPQTGT-UHFFFAOYSA-N -2 0 505.405 6.573 50 0 KKAARL O=C([O-])c1ccccc1NC(=O)CCCN1C(=O)S/C(=C2/SC(=O)N(CCCC(=O)Nc3ccccc3C(=O)[O-])C2=S)C1=S ZINC000056683796 554350963 /nfs/dbraw/zinc/35/09/63/554350963.db2.gz XKFOPBQHCIWZIN-QURGRASLSA-N -2 0 672.788 5.425 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1OCc1ccccc1 ZINC000100617275 554432969 /nfs/dbraw/zinc/43/29/69/554432969.db2.gz XMLGQIBYBSJVQA-UHFFFAOYSA-N -2 0 542.639 6.845 50 0 KKAARL Cc1nc([N-]c2nnc(COc3ccccc3)o2)sc1C(=O)C=C([O-])C(=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000100721948 554456118 /nfs/dbraw/zinc/45/61/18/554456118.db2.gz FNGNJAOTGCMZOZ-UHFFFAOYSA-N -2 0 580.837 5.898 50 0 KKAARL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccccc1C ZINC000101616384 554806057 /nfs/dbraw/zinc/80/60/57/554806057.db2.gz MHHNDWGSDWVTOU-UHFFFAOYSA-N -2 0 600.675 6.802 50 0 KKAARL COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1Cn1nnc2ccccc21 ZINC000102407863 554922295 /nfs/dbraw/zinc/92/22/95/554922295.db2.gz MRRPIOYEXPIQNA-UHFFFAOYSA-N -2 0 573.561 5.292 50 0 KKAARL COc1cc(C(c2c(=O)n(C)[n-]c2-c2ccccc2)c2c(=O)n(C)[n-]c2-c2ccccc2)c(Br)cc1O ZINC000102835941 555079935 /nfs/dbraw/zinc/07/99/35/555079935.db2.gz UHUKPGTXJZETPE-QFIPXVFZSA-N -2 0 561.436 5.143 50 0 KKAARL COc1cc(C(c2c(C)[n-]n(-c3ccccc3Cl)c2=O)c2c(C)[n-]n(-c3ccccc3Cl)c2=O)cc(Cl)c1OC ZINC000102836021 555080238 /nfs/dbraw/zinc/08/02/38/555080238.db2.gz OLSUWMKZWPFNFV-SANMLTNESA-N -2 0 599.902 6.831 50 0 KKAARL Cc1nn(-c2ccccc2)c(Cl)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O ZINC000102934620 555161769 /nfs/dbraw/zinc/16/17/69/555161769.db2.gz HLAIVEONVKBYEO-UHFFFAOYSA-N -2 0 619.940 7.721 50 0 KKAARL O=C([O-])c1ccc2c3c1cccc3C(=O)N(c1ccc(-c3nc4cc(N5C(=O)c6cccc7c(C(=O)[O-])ccc(c76)C5=O)ccc4[nH]3)cc1)C2=O ZINC000072126768 562725331 /nfs/dbraw/zinc/72/53/31/562725331.db2.gz WKPKUIGESDIPJF-UHFFFAOYSA-N -2 0 672.609 6.534 50 0 KKAARL O=C([O-])[C@H](CCSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000150351043 571462093 /nfs/dbraw/zinc/46/20/93/571462093.db2.gz HTUWSGAPOVGKGH-JHOUSYSJSA-N -2 0 666.752 6.094 50 0 KKAARL Nc1ccc2c(c1)C1(OC2=O)c2cc(I)c([O-])c(I)c2Oc2c(I)c([O-])c(I)cc21 ZINC000150353206 571462631 /nfs/dbraw/zinc/46/26/31/571462631.db2.gz XSCPSRAAPMXOLS-UHFFFAOYSA-N -2 0 850.910 5.666 50 0 KKAARL O=C([O-])CCCCn1c(CN(Cc2nc3ccccc3n2CCCCC(=O)[O-])Cc2nc3ccccc3n2CCCCC(=O)[O-])nc2ccccc21 ZINC000150352595 571462535 /nfs/dbraw/zinc/46/25/35/571462535.db2.gz VOCHPGQOVFNRFJ-UHFFFAOYSA-N -3 0 707.832 6.703 50 0 KKAARL COc1cc(C(c2c(-c3ccccc3)[n-]n(-c3ccc(C)cc3)c2=O)c2c(-c3ccccc3)[n-]n(-c3ccc(C)cc3)c2=O)ccc1O ZINC000150427479 571491639 /nfs/dbraw/zinc/49/16/39/571491639.db2.gz ASFVYDDFDLEOQG-UMSFTDKQSA-N -2 0 634.736 7.902 50 0 KKAARL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccccc1Cl ZINC000150436643 571496456 /nfs/dbraw/zinc/49/64/56/571496456.db2.gz FCKFGPVYXXOYCC-UHFFFAOYSA-N -2 0 635.120 7.538 50 0 KKAARL O=c1c(C(c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)c2ccc(Cl)cc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000150452529 571503214 /nfs/dbraw/zinc/50/32/14/571503214.db2.gz STHLFAGBVUJLBR-PMACEKPBSA-N -2 0 693.054 8.183 50 0 KKAARL Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc([N-]S(=O)(=O)c4cccs4)cc([N-]S(=O)(=O)c4cccs4)c3)cc2)c1C ZINC000150480563 571512143 /nfs/dbraw/zinc/51/21/43/571512143.db2.gz ONUZZLCNFJSLSH-UHFFFAOYSA-N -3 0 693.832 5.069 50 0 KKAARL CCCCOC(=O)c1ccccc1C(c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1 ZINC000150662320 571527699 /nfs/dbraw/zinc/52/76/99/571527699.db2.gz IIWCFRQTGQZEEW-UHFFFAOYSA-N -2 0 692.036 8.285 50 0 KKAARL O=c1c(C(c2cccc(Br)c2)c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)c([O-])c2ccccc2n1-c1ccccc1 ZINC000150664656 571528613 /nfs/dbraw/zinc/52/86/13/571528613.db2.gz PRYRIAJEJZIQGE-UHFFFAOYSA-N -2 0 641.521 7.649 50 0 KKAARL O=C([O-])[C@@H]1[C@H](C(=O)Nc2ccc(F)cc2)N2[C@H](c3ccc(Cl)cc3)[C@H](C(=O)Nc3ccc(F)cc3)[C@@H](C(=O)[O-])N2[C@@H]1c1ccc(Cl)cc1 ZINC000247358995 572241934 /nfs/dbraw/zinc/24/19/34/572241934.db2.gz DNFVNCWVDOFJGC-NFKBJNHLSA-N -2 0 695.506 6.016 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(Br)cc1 ZINC000248053081 572252983 /nfs/dbraw/zinc/25/29/83/572252983.db2.gz SZSNTVMYLNIJEH-LNWKWYTESA-N -2 0 515.411 5.611 50 0 KKAARL O=C([O-])c1ccc(-c2ccc([C@@H]3CC(=O)Oc4cc([O-])c5c(=O)c(-c6ccc(Cl)cc6)coc5c43)o2)cc1 ZINC000253411951 572287758 /nfs/dbraw/zinc/28/77/58/572287758.db2.gz PKJIZGIWADNKBC-SFHVURJKSA-N -2 0 528.900 6.218 50 0 KKAARL Cc1ccc(S(=O)(=O)[N-]c2ccccc2-c2nnc(-c3c([N-]S(=O)(=O)c4ccc(C)cc4)ccc4ccccc43)o2)cc1 ZINC000825181534 1071286637 /nfs/dbraw/zinc/28/66/37/1071286637.db2.gz AVMDQVWREQUXAS-UHFFFAOYSA-N -2 0 610.717 6.775 50 0 KKAARL O=C(/C=C/c1ccco1)Nc1ccc(Cc2ccc(NC(=O)/C=C/c3ccco3)c(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000002194477 551791740 /nfs/dbraw/zinc/79/17/40/551791740.db2.gz CPFSVTIXGJQZNB-MKICQXMISA-N -2 0 526.501 5.164 50 0 KKAARL O=C([O-])c1cc(Cc2ccc(NC(=O)Cc3cccs3)c(C(=O)[O-])c2)ccc1NC(=O)Cc1cccs1 ZINC000002896482 552212271 /nfs/dbraw/zinc/21/22/71/552212271.db2.gz ODKXBTFAEJAFQG-UHFFFAOYSA-N -2 0 534.615 5.159 50 0 KKAARL O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccc([S-])cc3)C4=O)cc2C(=O)N1c1ccc([S-])cc1 ZINC000002935866 552227216 /nfs/dbraw/zinc/22/72/16/552227216.db2.gz UTIOOMLBWMCHQY-UHFFFAOYSA-N -2 0 524.579 5.658 50 0 KKAARL Cc1ccc(C(=O)[O-])cc1N1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(c3cc(C(=O)[O-])ccc3C)C4=O)cc2C1=O ZINC000002934712 552227224 /nfs/dbraw/zinc/22/72/24/552227224.db2.gz HWXRKHITENKZLU-UHFFFAOYSA-N -2 0 576.517 5.093 50 0 KKAARL O=C([O-])c1ccc(Oc2ccc(-c3ccc(Oc4ccc(C(=O)[O-])c(C(=O)[O-])c4)cc3)cc2)cc1C(=O)[O-] ZINC000002940469 552227966 /nfs/dbraw/zinc/22/79/66/552227966.db2.gz QMTREXUMAIMKKJ-UHFFFAOYSA-N -4 0 514.442 5.731 50 0 KKAARL O=S(=O)([N-]c1cccc2ccccc21)c1cccc2c1cccc2S(=O)(=O)[N-]c1cccc2ccccc21 ZINC000003090138 552286731 /nfs/dbraw/zinc/28/67/31/552286731.db2.gz INPJBXSTEZNYEG-UHFFFAOYSA-N -2 0 538.650 6.748 50 0 KKAARL O=S(=O)([O-])c1c2ccc3ccccc3c2sc1-c1sc2ccc3ccccc3c2c1S(=O)(=O)[O-] ZINC000003121903 552290863 /nfs/dbraw/zinc/29/08/63/552290863.db2.gz XVVKWZWDXGJUIT-UHFFFAOYSA-N -2 0 526.638 6.583 50 0 KKAARL CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)[N-]c3c(F)c(F)c(F)c(F)c3F)c(Cl)cc2Cl)cc1 ZINC000003233385 552316030 /nfs/dbraw/zinc/31/60/30/552316030.db2.gz FBUNAUNLVDTGCX-UHFFFAOYSA-N -2 0 555.308 6.141 50 0 KKAARL Cc1ccc(S(=O)(=O)[N-]c2ccccc2OCCOCCOCCOc2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000003991725 552424758 /nfs/dbraw/zinc/42/47/58/552424758.db2.gz HHHGSJBJTPSCIP-UHFFFAOYSA-N -2 0 640.780 5.396 50 0 KKAARL O=C1c2cccc3cccc(c32)C(=O)N1c1ccc(-c2ccc(N3C(=O)c4cccc5cccc(c54)C3=O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1 ZINC000004015305 552426443 /nfs/dbraw/zinc/42/64/43/552426443.db2.gz NPJACGWLTQMEND-UHFFFAOYSA-N -2 0 704.694 5.755 50 0 KKAARL [O-]c1c(Br)cc(Cl)cc1Cc1cc(Br)cc(Cc2cc(Cl)cc(Br)c2[O-])c1O ZINC000004015688 552426796 /nfs/dbraw/zinc/42/67/96/552426796.db2.gz MNYIDBFYFRGBJV-UHFFFAOYSA-N -2 0 611.939 7.579 50 0 KKAARL CCCC[C@@H](CC)COc1ccccc1C(=O)CC(=O)Nc1cc(C(=O)[O-])ccc1Sc1ccccc1C(=O)[O-] ZINC000004016372 552427601 /nfs/dbraw/zinc/42/76/01/552427601.db2.gz CXQWTDILPYVYBU-HXUWFJFHSA-N -2 0 563.672 7.041 50 0 KKAARL O=S(=O)([O-])Oc1c2cc(Br)ccc2[nH]c1-c1sc2c(ccc3cccc(Cl)c23)c1OS(=O)(=O)[O-] ZINC000004551948 552465951 /nfs/dbraw/zinc/46/59/51/552465951.db2.gz GULXGEDAKSLDJB-UHFFFAOYSA-N -2 0 604.865 5.982 50 0 KKAARL Cc1cccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3cccc(C)c3)c3cccc4c3c2SC4=O)c1 ZINC000006142951 552544500 /nfs/dbraw/zinc/54/45/00/552544500.db2.gz RXOKTDHKFJSQGM-UHFFFAOYSA-N -2 0 524.645 5.304 50 0 KKAARL Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Br)cc2)c1=O)c1cccc(O)c1 ZINC000006461772 552590495 /nfs/dbraw/zinc/59/04/95/552590495.db2.gz XVVLDQBZPZZEGV-XMGLRAKGSA-N -2 0 610.306 6.079 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cc(Br)ccc1O ZINC000008442327 553043301 /nfs/dbraw/zinc/04/33/01/553043301.db2.gz JJEXBIHDXUVUGL-UHFFFAOYSA-N -2 0 531.410 5.734 50 0 KKAARL Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O)c1ccc(Cl)cc1 ZINC000008694794 553120668 /nfs/dbraw/zinc/12/06/68/553120668.db2.gz JNQCGFSLEVQTPC-UHFFFAOYSA-N -2 0 585.114 7.139 50 0 KKAARL O=c1oc2ccccc2c([O-])c1C(c1ccc(F)c(Br)c1)c1c([O-])c2ccccc2oc1=O ZINC000008923329 553190343 /nfs/dbraw/zinc/19/03/43/553190343.db2.gz CVXQYWWMHOGMFI-UHFFFAOYSA-N -2 0 509.283 5.392 50 0 KKAARL Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(S(=O)(=O)[N-]c2cc(Cl)ccc2C)c2cccc3c2c1NC3=O ZINC000011852751 553345698 /nfs/dbraw/zinc/34/56/98/553345698.db2.gz UUSYZGSDAVIDDL-UHFFFAOYSA-N -2 0 576.483 5.931 50 0 KKAARL CCCCCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000012463508 553367284 /nfs/dbraw/zinc/36/72/84/553367284.db2.gz RJRKUZASKJDNHQ-UHFFFAOYSA-N -2 0 522.649 6.835 50 0 KKAARL O=C([O-])c1cc(-c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)c(C(=O)[O-])c2)ccc1NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000029492232 553845650 /nfs/dbraw/zinc/84/56/50/553845650.db2.gz BAIDTMRIHDPOJN-UHFFFAOYSA-N -2 0 632.672 8.589 50 0 KKAARL O=C(Nc1ccc(Cc2ccc(NC(=O)Nc3ccccc3[N-]S(=O)(=O)c3cccs3)cc2)cc1)Nc1ccccc1[N-]S(=O)(=O)c1cccs1 ZINC000097982721 554005159 /nfs/dbraw/zinc/00/51/59/554005159.db2.gz ZLBYMMUQNWDAOA-UHFFFAOYSA-N -2 0 758.929 8.290 50 0 KKAARL O=C([O-])c1ccccc1-c1ccccc1C(=O)NCc1cccc(CNC(=O)c2ccccc2-c2ccccc2C(=O)[O-])c1 ZINC000098043390 554126794 /nfs/dbraw/zinc/12/67/94/554126794.db2.gz BCOWPFJCYQWLOX-UHFFFAOYSA-N -2 0 584.628 6.277 50 0 KKAARL O=C([O-])c1cc(-c2ccc(NC(=O)CSCc3ccccc3)c(C(=O)[O-])c2)ccc1NC(=O)CSCc1ccccc1 ZINC000098048267 554161022 /nfs/dbraw/zinc/16/10/22/554161022.db2.gz VVDQEYVIEQQSDJ-UHFFFAOYSA-N -2 0 600.718 6.494 50 0 KKAARL Cc1[n-]n(-c2nc3ccccc3[nH]2)c(=O)c1C(c1c(C)[n-]n(-c2nc3ccccc3[nH]2)c1=O)c1ccc(Cl)cc1 ZINC000100430161 554390922 /nfs/dbraw/zinc/39/09/22/554390922.db2.gz JNQWVBXMNCYQGW-UHFFFAOYSA-N -2 0 551.010 5.672 50 0 KKAARL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1cccc(O)c1 ZINC000100500830 554405804 /nfs/dbraw/zinc/40/58/04/554405804.db2.gz OWGYAFOQDOZLGK-XRKRLSELSA-N -2 0 508.622 5.996 50 0 KKAARL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1cccc(O)c1 ZINC000100500826 554405817 /nfs/dbraw/zinc/40/58/17/554405817.db2.gz OWGYAFOQDOZLGK-LMSSTIIKSA-N -2 0 508.622 5.996 50 0 KKAARL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1 ZINC000100535576 554412061 /nfs/dbraw/zinc/41/20/61/554412061.db2.gz RKMCCXCTCNYJFO-UKILVPOCSA-N -2 0 505.405 6.364 50 0 KKAARL C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@H](C)O ZINC000101099543 554586047 /nfs/dbraw/zinc/58/60/47/554586047.db2.gz VOSAOZNPRQOANU-FQEVSTJZSA-N -2 0 580.685 6.834 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccccc2C)cc1 ZINC000101616381 554806217 /nfs/dbraw/zinc/80/62/17/554806217.db2.gz LPWAOQUUUZGVOO-UHFFFAOYSA-N -2 0 570.649 6.794 50 0 KKAARL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)c(Cl)cc1OC(C)C ZINC000101926046 554851883 /nfs/dbraw/zinc/85/18/83/554851883.db2.gz LWIAUUWNRSSKQJ-LJAQVGFWSA-N -2 0 559.066 6.303 50 0 KKAARL CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1[N-]S(=O)(=O)c1ccc(-n3nc(C)cc3C)cc1)CCCC2 ZINC000102186393 554893822 /nfs/dbraw/zinc/89/38/22/554893822.db2.gz QBCPJWTXYQGAFW-UHFFFAOYSA-N -2 0 602.742 6.094 50 0 KKAARL O=C([O-])c1ccccc1C(=O)Oc1ccccc1[C@H]1CC(c2ccc(Cl)cc2)=NN1C(=O)c1ccccc1C(=O)[O-] ZINC000102940203 555168547 /nfs/dbraw/zinc/16/85/47/555168547.db2.gz DFKDRUBVCWXRNC-AREMUKBSSA-N -2 0 568.969 5.947 50 0 KKAARL Cc1c(C)c2c(c(C)c1OP(=O)([O-])[O-])CC[C@](C)(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O2 ZINC000025759424 571360682 /nfs/dbraw/zinc/36/06/82/571360682.db2.gz JUIUXBHZFNHITF-BXOOBUKZSA-N -2 0 510.696 8.606 50 0 KKAARL C[C@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(/C=C3/C[C@H](C)Cc4c(C(=O)[O-])c5ccccc5nc43)cc2)C1 ZINC000111677444 571433500 /nfs/dbraw/zinc/43/35/00/571433500.db2.gz KJTAGFPFPPXMOL-RTORPYMDSA-N -2 0 580.684 8.425 50 0 KKAARL S=C([N-]c1ccc([N-]C(=S)SCc2nc3ccccc3[nH]2)cc1)SCc1nc2ccccc2[nH]1 ZINC000136562582 571449477 /nfs/dbraw/zinc/44/94/77/571449477.db2.gz GFTAMBMYBBSKKR-UHFFFAOYSA-N -2 0 520.734 6.700 50 0 KKAARL O=C([O-])[C@@H](CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000150350975 571462071 /nfs/dbraw/zinc/46/20/71/571462071.db2.gz CLIICLOTPVVZBF-CZNDPXEESA-N -2 0 634.685 6.141 50 0 KKAARL CCN(CC)c1ccc(C(c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000150390348 571472597 /nfs/dbraw/zinc/47/25/97/571472597.db2.gz QCBZABMTJGYZKY-BJKOFHAPSA-N -2 0 729.732 8.376 50 0 KKAARL COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCCCC3)c(S(=O)(=O)[N-]c3ccccc3OC)c2)ccc1Cl ZINC000150448381 571501564 /nfs/dbraw/zinc/50/15/64/571501564.db2.gz GGQXAZCRTKVQRG-UHFFFAOYSA-N -2 0 685.224 6.201 50 0 KKAARL O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000150451627 571502980 /nfs/dbraw/zinc/50/29/80/571502980.db2.gz QEPYTMCZZGYNCJ-UHFFFAOYSA-N -2 0 854.621 9.997 50 0 KKAARL O=c1c(C(c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)c2ccc(Cl)cc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000150452525 571503196 /nfs/dbraw/zinc/50/31/96/571503196.db2.gz STHLFAGBVUJLBR-WOJBJXKFSA-N -2 0 693.054 8.183 50 0 KKAARL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000150454702 571504171 /nfs/dbraw/zinc/50/41/71/571504171.db2.gz BMJPRRVCZXSVKZ-UHFFFAOYSA-N -2 0 636.730 6.351 50 0 KKAARL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C(=O)OCC)[n-]n(-c2ccccc2)c1=O)c1ccc(OCc2ccccc2)cc1 ZINC000150481327 571512627 /nfs/dbraw/zinc/51/26/27/571512627.db2.gz PYAFPWINJCEAMC-UHFFFAOYSA-N -2 0 658.711 6.582 50 0 KKAARL COc1ccccc1[N-]S(=O)(=O)c1cccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Br)s2)c1 ZINC000150482900 571513688 /nfs/dbraw/zinc/51/36/88/571513688.db2.gz CMQYJKNWPXQANZ-UHFFFAOYSA-N -2 0 646.570 5.808 50 0 KKAARL O=C([O-])[C@@H]1[C@H](C(=O)Nc2ccc(F)cc2)N2[C@H](c3ccc(Cl)cc3)[C@H](C(=O)Nc3ccc(F)cc3)[C@@H](C(=O)[O-])N2[C@H]1c1ccc(Cl)cc1 ZINC000247358955 572241971 /nfs/dbraw/zinc/24/19/71/572241971.db2.gz DNFVNCWVDOFJGC-BOLSOZLHSA-N -2 0 695.506 6.016 50 0 KKAARL O=C([O-])[C@H]1[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)[C@@H](c2ccc(Cl)cc2)N2[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@@H](C(=O)[O-])[C@H](c3ccc(Cl)cc3)N12 ZINC000247383987 572242115 /nfs/dbraw/zinc/24/21/15/572242115.db2.gz JUOFPCWAYSJOOK-KYXGADQASA-N -2 0 797.306 8.352 50 0 KKAARL CC(C)(C)[C@H]1Cc2c(C(=O)[O-])c3ccccc3nc2/C(=C\c2cccc(/C=C3\C[C@H](C(C)(C)C)Cc4c3nc3ccccc3c4C(=O)[O-])c2)C1 ZINC000150465317 1071171886 /nfs/dbraw/zinc/17/18/86/1071171886.db2.gz KIYLQLJICUNAHM-IGYVAEABSA-N -2 0 664.846 10.478 50 0 KKAARL O=C([O-])C/C(=C\c1ccc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc1)c1nc2ccccc2s1 ZINC000012659637 1072824269 /nfs/dbraw/zinc/82/42/69/1072824269.db2.gz QXOQCKXGYSLEFH-IWGRKNQJSA-N -2 0 512.612 6.937 50 0 KKAARL Cc1cccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3cccc(C)c3C)c3cccc4c3c2SC4=O)c1C ZINC000001795825 551702665 /nfs/dbraw/zinc/70/26/65/551702665.db2.gz IVZHHNZEUSKJDH-UHFFFAOYSA-N -2 0 552.699 5.921 50 0 KKAARL [O-]c1c(Br)cc(Cl)cc1Cc1cc(Cl)cc(Cc2cc(Cl)cc(Br)c2[O-])c1O ZINC000001920030 551734510 /nfs/dbraw/zinc/73/45/10/551734510.db2.gz IYACPGWWSFLUES-UHFFFAOYSA-N -2 0 567.488 7.470 50 0 KKAARL Cc1ccccc1C(=O)Nc1ccc(-c2ccc(NC(=O)c3ccccc3C)c(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000002896450 552212320 /nfs/dbraw/zinc/21/23/20/552212320.db2.gz UZPFYICGVSUMIR-UHFFFAOYSA-N -2 0 508.530 5.871 50 0 KKAARL Cc1ccc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)Nc5ccc(C)cc5C(=O)[O-])cc4C3=O)cc2)c(C(=O)[O-])c1 ZINC000003142017 552294519 /nfs/dbraw/zinc/29/45/19/552294519.db2.gz YJADRXHHQAHJQH-UHFFFAOYSA-N -2 0 577.549 5.005 50 0 KKAARL O=C([O-])c1cccc2c(Sc3ccc(-c4ccc(Sc5ccc(C(=O)[O-])c6c(C(=O)[O-])cccc56)cc4)cc3)ccc(C(=O)[O-])c12 ZINC000004017892 552428854 /nfs/dbraw/zinc/42/88/54/552428854.db2.gz GDVRARQAYDOYFC-UHFFFAOYSA-N -4 0 646.698 8.755 50 0 KKAARL O=S(=O)([O-])c1ccccc1/C=C\c1ccc(-c2ccc(/C=C\c3ccccc3S(=O)(=O)[O-])cc2)cc1 ZINC000004480810 552461798 /nfs/dbraw/zinc/46/17/98/552461798.db2.gz SQAKQVFOMMLRPR-AXPXABNXSA-N -2 0 518.612 6.188 50 0 KKAARL O=C([O-])c1c(-c2ccccc2)csc1NC(=O)CCCCC(=O)Nc1scc(-c2ccccc2)c1C(=O)[O-] ZINC000008400551 553004970 /nfs/dbraw/zinc/00/49/70/553004970.db2.gz QOCGTGWJQGCCTR-UHFFFAOYSA-N -2 0 548.642 6.678 50 0 KKAARL CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2cccc(C(=O)[O-])c2)C(=O)[C@@H]13 ZINC000008400585 553005237 /nfs/dbraw/zinc/00/52/37/553005237.db2.gz HBJMDWSNDUDODD-MXCUNRMKSA-N -2 0 519.638 5.400 50 0 KKAARL CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2cccc(C(=O)[O-])c2)C(=O)[C@@H]13 ZINC000008400583 553005274 /nfs/dbraw/zinc/00/52/74/553005274.db2.gz HBJMDWSNDUDODD-XWBGDHMWSA-N -2 0 519.638 5.400 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2ccc(Br)cc2)o1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000008439463 553035797 /nfs/dbraw/zinc/03/57/97/553035797.db2.gz RMYVKKVJJARJOX-UHFFFAOYSA-N -2 0 581.470 7.289 50 0 KKAARL Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O)c1ccc(Cl)c(Cl)c1 ZINC000008443989 553048824 /nfs/dbraw/zinc/04/88/24/553048824.db2.gz FVPSJRHGGJSAKJ-UHFFFAOYSA-N -2 0 619.559 7.792 50 0 KKAARL O=C([O-])/C=C/C(=O)Nc1ccc(C2(c3ccc(NC(=O)/C=C/C(=O)[O-])cc3)c3ccccc3-c3ccccc32)cc1 ZINC000029492420 553845773 /nfs/dbraw/zinc/84/57/73/553845773.db2.gz AUJYUJIIDPDHHI-XPWSMXQVSA-N -2 0 544.563 5.208 50 0 KKAARL O=C([O-])C/C(=C\c1ccc(/C=C(/CC(=O)[O-])c2nc3ccccc3s2)cc1)c1nc2ccccc2s1 ZINC000033392651 553958399 /nfs/dbraw/zinc/95/83/99/553958399.db2.gz QXOQCKXGYSLEFH-LRVMPXQBSA-N -2 0 512.612 6.937 50 0 KKAARL O=C([O-])c1ccc(-c2ccc([C@@H](CC(=O)N3CCOCC3)c3c([O-])cc(O)c4c(=O)cc(-c5ccccc5)oc43)o2)cc1 ZINC000097971883 553963523 /nfs/dbraw/zinc/96/35/23/553963523.db2.gz CSDANMHOGLNNAP-JOCHJYFZSA-N -2 0 581.577 5.210 50 0 biogenic KKAARL O=C([O-])/C=C/c1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2c(OS(=O)(=O)c3ccc(/C=C/C(=O)[O-])cc3)ccc3ccccc32)cc1 ZINC000097981237 553992281 /nfs/dbraw/zinc/99/22/81/553992281.db2.gz OJXMAXLZIFRORI-KFXHASPCSA-N -2 0 669.733 5.871 50 0 KKAARL O=C(Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000097982892 554006230 /nfs/dbraw/zinc/00/62/30/554006230.db2.gz PFKLSBADLAVVCU-UHFFFAOYSA-N -2 0 594.473 5.986 50 0 KKAARL O=C([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccc4oc5ccc(-c6[nH]c(-c7ccc(C(=O)[O-])cc7)nc6-c6ccccc6)cc5c4c3)[nH]2)cc1 ZINC000098002677 554053943 /nfs/dbraw/zinc/05/39/43/554053943.db2.gz FQEHQAVWFSPPGX-UHFFFAOYSA-N -2 0 692.731 10.431 50 0 KKAARL CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(Cc3ccc(NC(=O)COc4ccc([C@@H](C)CC)cc4)c(C(=O)[O-])c3)cc2C(=O)[O-])cc1 ZINC000098023112 554120304 /nfs/dbraw/zinc/12/03/04/554120304.db2.gz HBQXNYCLWMEFOQ-PLQXJYEYSA-N -2 0 666.771 7.736 50 0 KKAARL O=C([O-])c1ccccc1N1C(=O)c2ccc(Oc3cccc(Oc4ccc5c(c4)C(=O)N(c4ccccc4C(=O)[O-])C5=O)c3)cc2C1=O ZINC000098043306 554126462 /nfs/dbraw/zinc/12/64/62/554126462.db2.gz WACFWSWMIDNSRD-UHFFFAOYSA-N -2 0 640.560 6.269 50 0 KKAARL O=C([O-])c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(S(=O)(=O)c4ccc(N5C(=O)c6ccc(Oc7ccc(C(=O)[O-])cc7)cc6C5=O)cc4)cc2)C3=O)cc1 ZINC000098043419 554127139 /nfs/dbraw/zinc/12/71/39/554127139.db2.gz GMAHTENBHWVNOP-UHFFFAOYSA-N -2 0 780.723 7.102 50 0 KKAARL Cc1cc(C(F)F)nc2sc3c([nH]c(=O)c(C(c4ccc(OC(F)F)cc4)c4c([O-])c5sc6nc(C(F)F)cc(C)c6c5[nH]c4=O)c3[O-])c21 ZINC000098045992 554135054 /nfs/dbraw/zinc/13/50/54/554135054.db2.gz YHAZLPOEHLAREM-UHFFFAOYSA-N -2 0 718.657 8.274 50 0 KKAARL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1Cl ZINC000100500001 554405459 /nfs/dbraw/zinc/40/54/59/554405459.db2.gz BCHFFEHODCIQEY-LMSSTIIKSA-N -2 0 527.068 6.944 50 0 KKAARL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2C)c1=O)c1cccc(O)c1 ZINC000100547424 554414400 /nfs/dbraw/zinc/41/44/00/554414400.db2.gz RTZRBGIMGZBUQT-VSGBNLITSA-N -2 0 508.622 5.787 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OCc2ccccc2Cl)cc1 ZINC000100617278 554432896 /nfs/dbraw/zinc/43/28/96/554432896.db2.gz KFHYDSBFNDKCLH-UHFFFAOYSA-N -2 0 577.084 7.499 50 0 KKAARL COc1ccc(C(c2c(C)[n-]n(-c3nc4ccccc4s3)c2=O)c2c(C)[n-]n(-c3nc4ccccc4s3)c2=O)c(OC)c1 ZINC000101007989 554556120 /nfs/dbraw/zinc/55/61/20/554556120.db2.gz SHWHOLPFWZLKKD-UHFFFAOYSA-N -2 0 610.721 6.503 50 0 KKAARL COc1cc(Cl)c(C(c2c(C)[n-]n(-c3ccc(F)cc3)c2=O)c2c(C)[n-]n(-c3ccc(F)cc3)c2=O)cc1OC ZINC000102754550 555046311 /nfs/dbraw/zinc/04/63/11/555046311.db2.gz XUHMZHWVWXAJTL-HHHXNRCGSA-N -2 0 566.992 5.803 50 0 KKAARL Cc1[n-]n(-c2ccccc2Cl)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2Cl)c1=O)c1ccc(-c2ccccc2)cc1 ZINC000102948758 555172199 /nfs/dbraw/zinc/17/21/99/555172199.db2.gz TYAKEQNLWYJFGW-UHFFFAOYSA-N -2 0 581.503 8.240 50 0 KKAARL CC1(C)[C@H](C(=O)Nc2ccc(Oc3ccc(NC(=O)[C@H]4CC[C@](C)(C(=O)[O-])C4(C)C)cc3)cc2)CC[C@@]1(C)C(=O)[O-] ZINC000108517770 571425910 /nfs/dbraw/zinc/42/59/10/571425910.db2.gz XQSXVXXEICFUMV-LOWUIPEASA-N -2 0 564.679 6.410 50 0 KKAARL O=C([O-])c1ccc(C(=O)[O-])c(C(=O)Nc2ccc(S[C@@H]3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)cc2)c1 ZINC000113480644 571438974 /nfs/dbraw/zinc/43/89/74/571438974.db2.gz DRFSVOYKQQAGPF-HXUWFJFHSA-N -2 0 559.383 5.066 50 0 KKAARL O=c1c(C(c2c(=O)n(-c3nc(-c4ccc(Cl)cc4)cs3)[n-]c2-c2ccccc2)c2ccc(O)cc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccc(Cl)cc2)cs1 ZINC000150340706 571457962 /nfs/dbraw/zinc/45/79/62/571457962.db2.gz CYURAGJOUIYBSX-UHFFFAOYSA-N -2 0 811.776 11.243 50 0 KKAARL O=c1c(C(c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)c2ccc(Cl)cc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000150408070 571480505 /nfs/dbraw/zinc/48/05/05/571480505.db2.gz FBUKUBWLDKTIHJ-UHFFFAOYSA-N -2 0 693.054 8.560 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1OC(=O)c1ccc(Br)cc1 ZINC000150409145 571481341 /nfs/dbraw/zinc/48/13/41/571481341.db2.gz XVMGHSKLQSAGLO-UHFFFAOYSA-N -2 0 635.518 7.248 50 0 KKAARL Cc1c(NC(=O)c2cccc(NC(=O)c3cc([N-]S(=O)(=O)c4cccs4)cc([N-]S(=O)(=O)c4cccs4)c3)c2)c(=O)n(-c2ccccc2)n1C ZINC000150423856 571488831 /nfs/dbraw/zinc/48/88/31/571488831.db2.gz NAFMZEVPBMYXNM-UHFFFAOYSA-N -2 0 748.890 5.714 50 0 KKAARL CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1 ZINC000150437653 571496864 /nfs/dbraw/zinc/49/68/64/571496864.db2.gz INNQVGBRLRHQGE-UHFFFAOYSA-N -2 0 684.594 6.145 50 0 KKAARL O=C([O-])[C@H]1[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)[C@@H](c2ccc(Cl)cc2)N2[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@@H](C(=O)[O-])[C@@H](c3ccc(Cl)cc3)N12 ZINC000247384011 572242139 /nfs/dbraw/zinc/24/21/39/572242139.db2.gz JUOFPCWAYSJOOK-RWJWSVIKSA-N -2 0 797.306 8.352 50 0 KKAARL Cc1ccc([C@@H]2[C@H](C(=O)[O-])[C@H](C(=O)Nc3ccccc3)N3[C@H](c4ccc(C)cc4)[C@H](C(=O)[O-])[C@H](C(=O)Nc4ccccc4)N23)cc1 ZINC000248101309 572253657 /nfs/dbraw/zinc/25/36/57/572253657.db2.gz PHUMQVUONQQFTM-VQKSECAYSA-N -2 0 618.690 5.048 50 0 KKAARL O=C([O-])c1ccc(-c2ccc([C@H](CC(=O)N3CCCCC3)c3c([O-])cc(O)c4c(=O)cc(-c5ccccc5)oc43)o2)cc1 ZINC000253399864 572284900 /nfs/dbraw/zinc/28/49/00/572284900.db2.gz DIVZQDOMDWCFRD-QHCPKHFHSA-N -2 0 579.605 6.364 50 0 KKAARL O=C([O-])c1ccc(-c2ccc([C@H]3CC(=O)Oc4cc([O-])c5c(=O)c(-c6ccc(Cl)cc6)coc5c43)o2)cc1 ZINC000253411950 572287680 /nfs/dbraw/zinc/28/76/80/572287680.db2.gz PKJIZGIWADNKBC-GOSISDBHSA-N -2 0 528.900 6.218 50 0 KKAARL CC(C)(C)[C@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(/C=C3/C[C@H](C(C)(C)C)Cc4c(C(=O)[O-])c5ccccc5nc43)cc2)C1 ZINC000150464912 1071171811 /nfs/dbraw/zinc/17/18/11/1071171811.db2.gz IZSWOMGIYIUFCQ-GPZIAQGUSA-N -2 0 664.846 10.478 50 0 KKAARL C=Cc1c(C)c2cc3nc(c(CC(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)[O-])c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]3C ZINC000150656131 1071211913 /nfs/dbraw/zinc/21/19/13/1071211913.db2.gz ZCZCKFJCKAMHKJ-ZVXRJZJLSA-N -3 0 759.860 7.234 50 0 KKAARL COc1ccc(-c2cc(=O)c3c([O-])cc4c(c3o2)[C@@H](c2ccc(-c3cccc(C(=O)[O-])c3)o2)CC(=O)O4)cc1O ZINC000217792112 1071292885 /nfs/dbraw/zinc/29/28/85/1071292885.db2.gz CFZZBVACXHHQSM-QGZVFWFLSA-N -2 0 540.480 5.279 50 0 biogenic KKAARL Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000254514666 1072860979 /nfs/dbraw/zinc/86/09/79/1072860979.db2.gz QHUIRJIIRCBYNH-UHFFFAOYSA-N -2 0 603.444 5.400 50 0 KKAARL O=C([O-])c1ccc2nc(-c3ccc(Oc4ccc(-c5nc6cc(C(=O)[O-])ccc6nc5-c5ccccc5)cc4)cc3)c(-c3ccccc3)nc2c1 ZINC000150491653 1072905313 /nfs/dbraw/zinc/90/53/13/1072905313.db2.gz PKWANXRQTPINBX-UHFFFAOYSA-N -2 0 666.693 9.430 50 0 KKAARL Nc1ccc2c(c1)C(=O)OC21c2cc(Br)c([O-])c(Br)c2Oc2c(Br)c([O-])c(Br)cc21 ZINC000150346324 1072919786 /nfs/dbraw/zinc/91/97/86/1072919786.db2.gz BXMFYZLAQCCIPK-UHFFFAOYSA-N -2 0 662.910 6.298 50 0 KKAARL Cc1ccc(S(=O)(=O)[N-]c2cc(Br)c(Br)cc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000625527 551503691 /nfs/dbraw/zinc/50/36/91/551503691.db2.gz HQTDELJACHUANE-UHFFFAOYSA-N -2 0 574.316 5.430 50 0 KKAARL [O-]c1c(Br)cc(-c2cc(Br)c([O-])c(Br)c2)cc1Br ZINC000003181434 552300634 /nfs/dbraw/zinc/30/06/34/552300634.db2.gz IEAGIQDVKKVLEI-UHFFFAOYSA-N -2 0 501.794 5.815 50 0 biogenic KKAARL Cc1cc(O)c(C(C)C)cc1[C@]1(c2cc(C(C)C)c(OP(=O)([O-])[O-])cc2C)OC(=O)c2ccccc21 ZINC000004261849 552454090 /nfs/dbraw/zinc/45/40/90/552454090.db2.gz JWBPMLSZYOGYFD-MUUNZHRXSA-N -2 0 510.523 6.190 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000008385581 552991135 /nfs/dbraw/zinc/99/11/35/552991135.db2.gz PUOQIGNMAKRKRV-UHFFFAOYSA-N -2 0 606.704 6.342 50 0 KKAARL O=C([O-])c1cc(C(=O)[O-])cc(N2C(=O)c3ccc(Oc4cccc(Oc5ccc6c(c5)C(=O)N(c5cc(C(=O)[O-])cc(C(=O)[O-])c5)C6=O)c4)cc3C2=O)c1 ZINC000008385975 552991532 /nfs/dbraw/zinc/99/15/32/552991532.db2.gz GHRUYEAXKZZMOM-UHFFFAOYSA-N -4 0 728.578 5.665 50 0 KKAARL O=S(=O)([N-]c1nc2ccc(-c3ccc4nc([N-]S(=O)(=O)c5ccc(Cl)cc5)oc4c3)cc2o1)c1ccc(Cl)cc1 ZINC000008442275 553043236 /nfs/dbraw/zinc/04/32/36/553043236.db2.gz ZAQRFDWVPWSIIZ-UHFFFAOYSA-N -2 0 615.476 6.544 50 0 KKAARL O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3cccc(C(=O)Nc4ccc(N5C(=O)c6ccc(C(=O)[O-])cc6C5=O)cc4Cl)c3)c(Cl)c1)C2=O ZINC000008443466 553046574 /nfs/dbraw/zinc/04/65/74/553046574.db2.gz VRWDSKWWXPDKEY-UHFFFAOYSA-N -2 0 763.502 6.496 50 0 KKAARL CCN(CC)c1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000008837872 553164425 /nfs/dbraw/zinc/16/44/25/553164425.db2.gz ZYECAJKQZMZMFY-UHFFFAOYSA-N -2 0 507.638 6.112 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cccc(Br)c1 ZINC000008989916 553196859 /nfs/dbraw/zinc/19/68/59/553196859.db2.gz NKLAEJZULWOZKF-UHFFFAOYSA-N -2 0 515.411 6.029 50 0 KKAARL COc1ccc2ccccc2c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000009925871 553316916 /nfs/dbraw/zinc/31/69/16/553316916.db2.gz PYSNBJQOQBBIOH-UHFFFAOYSA-N -2 0 516.601 6.428 50 0 KKAARL O=S(=O)([O-])c1ccccc1/C=C/c1ccc(-c2ccc(/C=C\c3ccccc3S(=O)(=O)[O-])cc2)cc1 ZINC000021986539 553722561 /nfs/dbraw/zinc/72/25/61/553722561.db2.gz SQAKQVFOMMLRPR-LRVMPXQBSA-N -2 0 518.612 6.188 50 0 KKAARL Cc1cc(-c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])c(C)c2)ccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-] ZINC000022845156 553760098 /nfs/dbraw/zinc/76/00/98/553760098.db2.gz HRFCWQXRUTXTQE-YCAMKHIRSA-N -2 0 520.626 5.629 50 0 KKAARL CCOC(=O)c1ccccc1OCc1cc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)ccc1OC ZINC000097956207 553836642 /nfs/dbraw/zinc/83/66/42/553836642.db2.gz QAAXIFGJTFWJBF-UHFFFAOYSA-N -2 0 620.610 6.255 50 0 KKAARL COc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(OC)c(OC)c4)c(C(=O)[O-])c3)cc2C(=O)[O-])cc1OC ZINC000029747831 553848899 /nfs/dbraw/zinc/84/88/99/553848899.db2.gz YMAHKXJOPZIQNS-UHFFFAOYSA-N -2 0 614.607 5.213 50 0 KKAARL O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(C3(c4ccc(N5C(=O)c6ccc(C(=O)[O-])cc6C5=O)cc4)c4ccccc4-c4ccccc43)cc1)C2=O ZINC000033354051 553928098 /nfs/dbraw/zinc/92/80/98/553928098.db2.gz GUQAEGYKMSJRJW-UHFFFAOYSA-N -2 0 696.671 7.047 50 0 KKAARL O=C([O-])c1ccc(-c2ccc([C@H](CC(=O)N3CCOCC3)c3c([O-])cc(O)c4c(=O)cc(-c5ccccc5)oc43)o2)cc1 ZINC000097971882 553963642 /nfs/dbraw/zinc/96/36/42/553963642.db2.gz CSDANMHOGLNNAP-QFIPXVFZSA-N -2 0 581.577 5.210 50 0 biogenic KKAARL COC(=O)C[C@@H](c1ccc(-c2cccc(C(=O)[O-])c2)o1)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097972033 553965355 /nfs/dbraw/zinc/96/53/55/553965355.db2.gz TVEBHCRPGOXZIF-IBGZPJMESA-N -2 0 526.497 5.524 50 0 biogenic KKAARL Cc1cccc(OCC(=O)Nc2ccc(Cc3ccc(NC(=O)COc4cccc(C)c4)c(C(=O)[O-])c3)cc2C(=O)[O-])c1 ZINC000098023110 554120298 /nfs/dbraw/zinc/12/02/98/554120298.db2.gz NWQKSCOFSVUGTM-UHFFFAOYSA-N -2 0 582.609 5.326 50 0 KKAARL CC(C)c1ccc(OCC(=O)Nc2ccc(Cc3ccc(NC(=O)COc4ccc(C(C)C)cc4)c(C(=O)[O-])c3)cc2C(=O)[O-])cc1 ZINC000098042837 554122597 /nfs/dbraw/zinc/12/25/97/554122597.db2.gz FVNVRALQFFJRHI-UHFFFAOYSA-N -2 0 638.717 6.956 50 0 KKAARL CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)[O-])cc2Cl)c([N-]S(=O)(=O)c2ccc(C3CC3)cc2Cl)c1 ZINC000043206238 554298124 /nfs/dbraw/zinc/29/81/24/554298124.db2.gz PFWVGKROPKKEDW-UHFFFAOYSA-N -2 0 609.503 6.758 50 0 investigational KKAARL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1 ZINC000100535573 554412012 /nfs/dbraw/zinc/41/20/12/554412012.db2.gz RKMCCXCTCNYJFO-ZCYQVOJMSA-N -2 0 505.405 6.364 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(C(F)(F)F)cc1 ZINC000100617213 554432932 /nfs/dbraw/zinc/43/29/32/554432932.db2.gz FHAFVQWFDMMZLM-UHFFFAOYSA-N -2 0 504.512 6.285 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OCc2cccc(C)c2)cc1 ZINC000101443693 554773775 /nfs/dbraw/zinc/77/37/75/554773775.db2.gz BBJSHFSWPBBLPZ-UHFFFAOYSA-N -2 0 556.666 7.154 50 0 KKAARL COc1cc(Br)c(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1OC ZINC000101880199 554845891 /nfs/dbraw/zinc/84/58/91/554845891.db2.gz OTKNXCGBFMVVBP-UHFFFAOYSA-N -2 0 551.345 5.271 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000102546992 554959610 /nfs/dbraw/zinc/95/96/10/554959610.db2.gz YXBONIGPADEYHY-UHFFFAOYSA-N -2 0 611.529 8.152 50 0 KKAARL Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1[C@H](c1[n-]n(-c2ccccc2)c(=O)c1C)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000102694694 555009777 /nfs/dbraw/zinc/00/97/77/555009777.db2.gz BMSUETPYNCWBPY-MGBGTMOVSA-N -2 0 608.702 7.553 50 0 KKAARL Cc1[n-]n(-c2ccccc2Cl)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2Cl)c1=O)c1ccc(C(C)C)cc1 ZINC000102948760 555172220 /nfs/dbraw/zinc/17/22/20/555172220.db2.gz DIXGZKDQNMYOHZ-UHFFFAOYSA-N -2 0 547.486 7.696 50 0 KKAARL O=C([O-])c1c(-c2cccs2)csc1NC(=O)CCC(=O)Nc1scc(-c2cccs2)c1C(=O)[O-] ZINC000110907978 571431917 /nfs/dbraw/zinc/43/19/17/571431917.db2.gz CTDZYMVHGJIIDQ-UHFFFAOYSA-N -2 0 532.646 6.020 50 0 KKAARL C[C@H]1Cc2c(C(=O)[O-])c3ccccc3nc2/C(=C\c2ccc(/C=C3\C[C@H](C)Cc4c3nc3ccccc3c4C(=O)[O-])cc2)C1 ZINC000111677448 571433623 /nfs/dbraw/zinc/43/36/23/571433623.db2.gz KJTAGFPFPPXMOL-VGLTZVGASA-N -2 0 580.684 8.425 50 0 KKAARL O=C([O-])[C@H](CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000150350972 571462026 /nfs/dbraw/zinc/46/20/26/571462026.db2.gz CLIICLOTPVVZBF-LQJZCPKCSA-N -2 0 634.685 6.141 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccc(Br)cc2)cc1 ZINC000150427930 571491801 /nfs/dbraw/zinc/49/18/01/571491801.db2.gz FLVIAIAZXJDJEH-UHFFFAOYSA-N -2 0 635.518 7.248 50 0 KKAARL O=C(Nc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2cccs2)c(Cl)c1)c1ccccc1[N-]S(=O)(=O)c1cccs1 ZINC000150480903 571512243 /nfs/dbraw/zinc/51/22/43/571512243.db2.gz UAXOEOUPQOQXLJ-UHFFFAOYSA-N -2 0 673.219 6.569 50 0 KKAARL CCOC(=O)c1csc(-n2[n-]c(C(F)(F)F)c([C@@H](c3c(=O)[n-]n(-c4nc(C(=O)OCC)cs4)c3C(F)(F)F)c3ccc(Cl)cc3)c2=O)n1 ZINC000150667699 571528600 /nfs/dbraw/zinc/52/86/00/571528600.db2.gz WLRJYBRLCXIJJX-HNNXBMFYSA-N -2 0 737.060 5.782 50 0 KKAARL COc1cc(-c2c3cc(OCc4ccccc4)c(OC)cc3cc(C(=O)[O-])c2C(=O)[O-])ccc1OCc1ccccc1 ZINC000198753929 571568857 /nfs/dbraw/zinc/56/88/57/571568857.db2.gz PMMWAJCLGCFZJY-UHFFFAOYSA-N -2 0 564.590 7.078 50 0 KKAARL CC(C)(c1ccc(Oc2ccc(NC(=O)/C=C\C(=O)[O-])cc2)cc1)c1cccc(Oc2ccc(NC(=O)/C=C\C(=O)[O-])cc2)c1 ZINC000211057614 571576145 /nfs/dbraw/zinc/57/61/45/571576145.db2.gz PUEVCHKQIRJMRZ-AUYXYSRISA-N -2 0 606.631 6.756 50 0 KKAARL CC(C)(C)c1ccc(C(c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)cc1 ZINC000226760930 572140654 /nfs/dbraw/zinc/14/06/54/572140654.db2.gz MPUQQVSIMLLHLT-UHFFFAOYSA-N -2 0 618.733 8.184 50 0 KKAARL O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(C2(c3ccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)[O-])cc3)c3ccccc3-c3ccccc32)cc1 ZINC000252695358 572281883 /nfs/dbraw/zinc/28/18/83/572281883.db2.gz YSVWPWZNJHNJLO-KMKAFXEASA-N -2 0 656.779 7.709 50 0 KKAARL O=C([O-])c1c2ccccc2nc2c1CCCC/C2=C\c1cccc(/C=C2/CCCCc3c(C(=O)[O-])c4ccccc4nc32)c1 ZINC000102965424 1071054573 /nfs/dbraw/zinc/05/45/73/1071054573.db2.gz VKTGWIAANAWRSU-ORFRIDJFSA-N -2 0 580.684 8.713 50 0 KKAARL O=C([O-])c1ccc2c(c1)C(=O)N(c1cccc(Oc3c(F)c(F)c(Oc4cccc(N5C(=O)c6ccc(C(=O)[O-])cc6C5=O)c4)c(F)c3F)c1)C2=O ZINC000098045128 1071164174 /nfs/dbraw/zinc/16/41/74/1071164174.db2.gz OQZYQNAWYOSKDX-UHFFFAOYSA-N -2 0 712.520 6.825 50 0 KKAARL O=C([O-])c1ccc(-c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)c(C(=O)[O-])c2)cc1NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000828553206 1071288180 /nfs/dbraw/zinc/28/81/80/1071288180.db2.gz SZWKXIRJOLSFJB-UHFFFAOYSA-N -2 0 632.672 8.589 50 0 KKAARL O=S(=O)(c1ccc(-c2ccc(S(=O)(=O)c3cc(Br)c([O-])c(Br)c3)cc2)cc1)c1cc(Br)c([O-])c(Br)c1 ZINC000150431339 1072903420 /nfs/dbraw/zinc/90/34/20/1072903420.db2.gz HMYFULZWHKZNRC-UHFFFAOYSA-N -2 0 782.120 7.480 50 0 KKAARL O=C1c2cccc3cccc(c32)C(=O)N1c1ccc(/C=C/c2ccc(N3C(=O)c4cccc5cccc(c54)C3=O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1 ZINC000150461243 1072904085 /nfs/dbraw/zinc/90/40/85/1072904085.db2.gz LJYDMRXPTJDCDK-BUHFOSPRSA-N -2 0 730.732 6.258 50 0 KKAARL O=C1Nc2c3c1cccc3c(S(=O)(=O)[N-]c1cccc(Cl)c1)cc2S(=O)(=O)[N-]c1cccc(Cl)c1 ZINC000000950295 551589159 /nfs/dbraw/zinc/58/91/59/551589159.db2.gz KDLQGBQLEAKDDR-UHFFFAOYSA-N -2 0 548.429 5.314 50 0 KKAARL CC(C)(CC(=O)Nc1sc2c(c1C(=O)[O-])CCCC2)CC(=O)Nc1sc2c(c1C(=O)[O-])CCCC2 ZINC000002158389 551780129 /nfs/dbraw/zinc/78/01/29/551780129.db2.gz OXDSJINUBJKIRS-UHFFFAOYSA-N -2 0 518.657 5.347 50 0 KKAARL COc1c(Br)cc(C(=O)c2cc(Br)c(OC)c(Br)c2[O-])c([O-])c1Br ZINC000003012564 552259544 /nfs/dbraw/zinc/25/95/44/552259544.db2.gz XDBIPEFKSZJVMC-UHFFFAOYSA-N -2 0 589.856 5.396 50 0 KKAARL Cc1ccc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4ccc(C)cc4C(=O)[O-])C5=O)cc3C2=O)c(C(=O)[O-])c1 ZINC000003143000 552295447 /nfs/dbraw/zinc/29/54/47/552295447.db2.gz IBQXGMHTZUPJSM-UHFFFAOYSA-N -2 0 576.517 5.093 50 0 KKAARL CC(CCC(=O)[O-])(c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1 ZINC000003953896 552423558 /nfs/dbraw/zinc/42/35/58/552423558.db2.gz OFLOJYUEVWVCRY-UHFFFAOYSA-N -3 0 601.911 6.319 50 0 in-vitro KKAARL O=C([O-])c1ccc(Sc2ccc(Oc3ccc(Sc4ccc(C(=O)[O-])c(C(=O)[O-])c4)cc3)cc2)cc1C(=O)[O-] ZINC000004577791 552468957 /nfs/dbraw/zinc/46/89/57/552468957.db2.gz DRVSOCFLYNZGPK-UHFFFAOYSA-N -4 0 562.577 6.574 50 0 KKAARL Cc1ccc(C)c([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3cc(C)ccc3C)c3cccc4c3c2SC4=O)c1 ZINC000006142954 552544609 /nfs/dbraw/zinc/54/46/09/552544609.db2.gz UVTWIECWYFKPFP-UHFFFAOYSA-N -2 0 552.699 5.921 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OCc2ccc(F)cc2)cc1 ZINC000008431473 553023237 /nfs/dbraw/zinc/02/32/37/553023237.db2.gz MECHFKHYBRFWIU-UHFFFAOYSA-N -2 0 560.629 6.984 50 0 KKAARL COc1ccc(C(=O)Oc2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[n-]n(-c4ccccc4)c3=O)cc2)cc1 ZINC000008431470 553023244 /nfs/dbraw/zinc/02/32/44/553023244.db2.gz PYWGPCRSGZJBJR-UHFFFAOYSA-N -2 0 586.648 6.494 50 0 KKAARL CSc1nc([O-])c(C(c2cccc3ccccc32)c2c([O-])nc(SC)n(-c3ccccc3)c2=O)c(=O)n1-c1ccccc1 ZINC000008716679 553128835 /nfs/dbraw/zinc/12/88/35/553128835.db2.gz NRUHOOOXWQORBU-UHFFFAOYSA-N -2 0 606.729 5.967 50 0 KKAARL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(Oc2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)cc1 ZINC000020478341 553657375 /nfs/dbraw/zinc/65/73/75/553657375.db2.gz FHIHXBGTHBFJNK-NVPYSNMXSA-N -2 0 508.571 5.138 50 0 KKAARL O=S(=O)([O-])c1ccccc1C(c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1 ZINC000085629148 553685429 /nfs/dbraw/zinc/68/54/29/553685429.db2.gz ZPGZGFNEACGMBQ-UHFFFAOYSA-N -3 0 671.983 6.575 50 0 KKAARL Cc1cc(-c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])c(C)c2)ccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000022845151 553760049 /nfs/dbraw/zinc/76/00/49/553760049.db2.gz HRFCWQXRUTXTQE-KIHHCIJBSA-N -2 0 520.626 5.629 50 0 KKAARL COc1ccc(C(c2c(C)[n-]n(-c3nc4ccccc4s3)c2=O)c2c(C)[n-]n(-c3nc4ccccc4s3)c2=O)cc1OC ZINC000097948883 553797465 /nfs/dbraw/zinc/79/74/65/553797465.db2.gz CZFMXWKLQDXIJJ-UHFFFAOYSA-N -2 0 610.721 5.678 50 0 KKAARL Cc1cc(C(F)F)nc2sc3c([nH]c(=O)c(C(c4cnn(C)c4)c4c([O-])c5sc6nc(C(F)F)cc(C)c6c5[nH]c4=O)c3[O-])c21 ZINC000097949174 553799899 /nfs/dbraw/zinc/79/98/99/553799899.db2.gz VKAHYMUTPXISRM-UHFFFAOYSA-N -2 0 656.643 6.406 50 0 KKAARL COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3)ccc2Cl)cc1 ZINC000097982871 554005523 /nfs/dbraw/zinc/00/55/23/554005523.db2.gz BDDPCMNZHJQSCO-UHFFFAOYSA-N -2 0 590.054 5.342 50 0 KKAARL O=C(CSc1nc2ccccc2o1)Nc1ccc(-c2ccc(NC(=O)CSc3nc4ccccc4o3)c(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000097994890 554032596 /nfs/dbraw/zinc/03/25/96/554032596.db2.gz FOAPYCMDISQLAS-UHFFFAOYSA-N -2 0 654.682 6.494 50 0 KKAARL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1cccc(O)c1 ZINC000100500823 554405795 /nfs/dbraw/zinc/40/57/95/554405795.db2.gz OWGYAFOQDOZLGK-YTMVLYRLSA-N -2 0 508.622 5.996 50 0 KKAARL CC(=O)Oc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(OC(C)=O)cc4)c(C(=O)[O-])c3)cc2C(=O)[O-])cc1 ZINC000100531196 554410847 /nfs/dbraw/zinc/41/08/47/554410847.db2.gz BSXJUHXQCCUNKT-UHFFFAOYSA-N -2 0 610.575 5.029 50 0 KKAARL CCc1cccc(C(C)C)c1NC(=O)C([O-])=CC(=O)c1sc([N-]c2nnc(COc3ccccc3)o2)nc1C ZINC000100742380 554463462 /nfs/dbraw/zinc/46/34/62/554463462.db2.gz FXGOTEZEUYIIPN-UHFFFAOYSA-N -2 0 547.637 5.624 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2cccc(Cl)c2)cc1 ZINC000101616431 554806191 /nfs/dbraw/zinc/80/61/91/554806191.db2.gz OCKGWRXHUCZXGY-UHFFFAOYSA-N -2 0 591.067 7.139 50 0 KKAARL COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(Br)cc2Cl)c1 ZINC000101813420 554839884 /nfs/dbraw/zinc/83/98/84/554839884.db2.gz GAKVEZJQVWGFJS-UHFFFAOYSA-N -2 0 545.864 5.021 50 0 KKAARL COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1COc1ccc(Cl)cc1 ZINC000101880187 554845984 /nfs/dbraw/zinc/84/59/84/554845984.db2.gz WYLOMBDNZGRTTB-UHFFFAOYSA-N -2 0 582.992 6.732 50 0 KKAARL COc1ccc(C(c2c(=O)oc3ccccc3c2[O-])c2c(=O)oc3ccccc3c2[O-])cc1CSc1nc2ccccc2s1 ZINC000102406903 554921379 /nfs/dbraw/zinc/92/13/79/554921379.db2.gz PRSVAZQVUQPRAE-UHFFFAOYSA-N -2 0 621.692 7.401 50 0 KKAARL COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1COc1ccc(F)cc1 ZINC000102407305 554922029 /nfs/dbraw/zinc/92/20/29/554922029.db2.gz CRKZDQWNXACEGU-UHFFFAOYSA-N -2 0 566.537 6.218 50 0 KKAARL COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1COc1ccccc1C1CCCCC1 ZINC000102408663 554923056 /nfs/dbraw/zinc/92/30/56/554923056.db2.gz WZZHZLSGKOUADF-UHFFFAOYSA-N -2 0 630.693 8.126 50 0 KKAARL COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000102889930 555124507 /nfs/dbraw/zinc/12/45/07/555124507.db2.gz JSNXZOXEYBZSRJ-UHFFFAOYSA-N -2 0 601.567 5.296 50 0 KKAARL COc1ccccc1[N-]S(=O)(=O)c1cccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)s2)c1 ZINC000102925494 555149740 /nfs/dbraw/zinc/14/97/40/555149740.db2.gz MIWHHAOVVINECZ-UHFFFAOYSA-N -2 0 602.119 5.699 50 0 KKAARL Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C(c1c(C)[n-]n(-c2cccc(Cl)c2)c1=O)c1cccc(C(F)(F)F)c1 ZINC000102948762 555172131 /nfs/dbraw/zinc/17/21/31/555172131.db2.gz VXKBSAKNGBXPCO-UHFFFAOYSA-N -2 0 573.402 7.592 50 0 KKAARL Cc1c(C)c2c(c(C)c1OP(=O)([O-])[O-])CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 ZINC000025759417 571360705 /nfs/dbraw/zinc/36/07/05/571360705.db2.gz JUIUXBHZFNHITF-QLVXXPONSA-N -2 0 510.696 8.606 50 0 KKAARL O=C([O-])[C@H](CSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000150351031 571462104 /nfs/dbraw/zinc/46/21/04/571462104.db2.gz HTUWSGAPOVGKGH-LQJZCPKCSA-N -2 0 666.752 6.094 50 0 KKAARL O=C([O-])c1cc(Cc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)c(C(=O)[O-])c2)ccc1NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000150363006 571464118 /nfs/dbraw/zinc/46/41/18/571464118.db2.gz QCNZQAXKPRQPCN-UHFFFAOYSA-N -2 0 646.699 8.512 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccccc2Br)cc1 ZINC000150386568 571469421 /nfs/dbraw/zinc/46/94/21/571469421.db2.gz QZXNXFZPIOBFPI-UHFFFAOYSA-N -2 0 635.518 7.248 50 0 KKAARL CCOc1cc(Br)cc(C(c2c(C)[n-]n(-c3ccc4ccccc4c3)c2=O)c2c(C)[n-]n(-c3ccc4ccccc4c3)c2=O)c1O ZINC000150391287 571473496 /nfs/dbraw/zinc/47/34/96/571473496.db2.gz COIZZROWXIAUNC-UHFFFAOYSA-N -2 0 675.583 8.439 50 0 KKAARL Cc1c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(Cl)cc4)c3)ccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000150424214 571488952 /nfs/dbraw/zinc/48/89/52/571488952.db2.gz XUHTWFNLEDCESS-UHFFFAOYSA-N -2 0 721.044 6.299 50 0 KKAARL O=C([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccc(C(=O)c4ccc(-c5[nH]c(-c6ccc(C(=O)[O-])cc6)nc5-c5ccccc5)cc4)cc3)[nH]2)cc1 ZINC000150450089 571502455 /nfs/dbraw/zinc/50/24/55/571502455.db2.gz MAKUAZCWJCKJKC-UHFFFAOYSA-N -2 0 706.758 9.762 50 0 KKAARL COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)ccc1N1CCCC1 ZINC000150451261 571502988 /nfs/dbraw/zinc/50/29/88/571502988.db2.gz XTOLWOBAVTXKNC-UHFFFAOYSA-N -2 0 675.616 6.456 50 0 KKAARL Cc1ccnc(N(C(=O)c2ccccc2[N-]S(=O)(=O)c2cccs2)C(=O)c2ccccc2[N-]S(=O)(=O)c2cccs2)c1 ZINC000150480626 571512115 /nfs/dbraw/zinc/51/21/15/571512115.db2.gz OZUTULVJLRJRBB-UHFFFAOYSA-N -2 0 638.774 5.602 50 0 KKAARL Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNc1ccc(O)c(C(=O)[O-])c1)C(=O)C(=O)C3C(C)C)C(=CNc1ccc(O)c(C(=O)[O-])c1)C(=O)C(=O)C2C(C)C ZINC000160455112 571530779 /nfs/dbraw/zinc/53/07/79/571530779.db2.gz OABHSHZKXLTWKD-USYBVIFISA-N -2 0 788.806 8.111 50 0 KKAARL Cc1c(C(=O)[O-])c2cc(OCC(=O)[O-])c3ccccc3c2n1CCn1c(C)c(C(=O)[O-])c2cc(OCC(=O)[O-])c3ccccc3c21 ZINC000261491011 572109810 /nfs/dbraw/zinc/10/98/10/572109810.db2.gz WUYLJTRSVSPWEZ-UHFFFAOYSA-N -4 0 624.602 5.543 50 0 KKAARL O=C([O-])[C@H]1[C@@H](C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(Cl)cc2)N2[C@@H](C(=O)Nc3ccc(F)cc3)[C@@H](C(=O)[O-])[C@H](c3ccc(Cl)cc3)N12 ZINC000247358974 572242004 /nfs/dbraw/zinc/24/20/04/572242004.db2.gz DNFVNCWVDOFJGC-KYXGADQASA-N -2 0 695.506 6.016 50 0 KKAARL O=C([O-])[C@@H]1[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)N2[C@H](c3ccc(Cl)cc3)[C@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@@H](C(=O)[O-])N2[C@@H]1c1ccc(Cl)cc1 ZINC000247384000 572242094 /nfs/dbraw/zinc/24/20/94/572242094.db2.gz JUOFPCWAYSJOOK-NFKBJNHLSA-N -2 0 797.306 8.352 50 0 KKAARL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(Oc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)cc1 ZINC000247363244 572242135 /nfs/dbraw/zinc/24/21/35/572242135.db2.gz FHIHXBGTHBFJNK-NEWJYFPISA-N -2 0 508.571 5.138 50 0 KKAARL O=C([O-])[C@@H]1[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)N2[C@H](c3ccc(Cl)cc3)[C@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@@H](C(=O)[O-])N2[C@H]1c1ccc(Cl)cc1 ZINC000247383979 572242234 /nfs/dbraw/zinc/24/22/34/572242234.db2.gz JUOFPCWAYSJOOK-BOLSOZLHSA-N -2 0 797.306 8.352 50 0 KKAARL CC1(C)[C@H](C(=O)Nc2ccc(Oc3ccc(NC(=O)[C@H]4CC[C@](C)(C(=O)[O-])C4(C)C)cc3)cc2)CC[C@]1(C)C(=O)[O-] ZINC000252518028 572262228 /nfs/dbraw/zinc/26/22/28/572262228.db2.gz XQSXVXXEICFUMV-IVRHQOPMSA-N -2 0 564.679 6.410 50 0 KKAARL CC(C)(C)[C@H](/C=C\c1ccc(Cl)cc1Cl)/N=C1/N=C(SCC(=O)[O-])N(c2cccc(C(=O)[O-])c2)C12CCCCC2 ZINC000252627930 572270787 /nfs/dbraw/zinc/27/07/87/572270787.db2.gz SEFQVYPZDVGRGX-SDAIALAWSA-N -2 0 602.584 7.915 50 0 KKAARL O=C([O-])c1ccccc1-c1ccc([C@@H](CC(=O)N2CCCCC2)c2c([O-])cc(O)c3c(=O)cc(-c4ccccc4)oc32)o1 ZINC000253407460 572286677 /nfs/dbraw/zinc/28/66/77/572286677.db2.gz JXBHEWYBCZYDAL-HSZRJFAPSA-N -2 0 579.605 6.364 50 0 KKAARL CC(C)(C)[C@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2cccc(/C=C3/C[C@H](C(C)(C)C)Cc4c(C(=O)[O-])c5ccccc5nc43)c2)C1 ZINC000150465313 1071171903 /nfs/dbraw/zinc/17/19/03/1071171903.db2.gz KIYLQLJICUNAHM-GPZIAQGUSA-N -2 0 664.846 10.478 50 0 KKAARL Cc1ccc(S(=O)(=O)[N-]c2ccccc2-c2nnc(-c3c4ccccc4ccc3N(C)C(=O)[O-])o2)cc1 ZINC000825181549 1071286695 /nfs/dbraw/zinc/28/66/95/1071286695.db2.gz JMMJAADRNQZFDN-UHFFFAOYSA-N -2 0 514.563 5.780 50 0 KKAARL CC(C)(c1ccc(Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)cc1)c1ccc(Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)cc1 ZINC000003143272 552295897 /nfs/dbraw/zinc/29/58/97/552295897.db2.gz KJLPSBMDOIVXSN-UHFFFAOYSA-N -4 0 556.523 6.390 50 0 KKAARL CC(C)(CC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)[O-])CC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)[O-] ZINC000008400563 553004992 /nfs/dbraw/zinc/00/49/92/553004992.db2.gz IREDXANSJDRFTR-UHFFFAOYSA-N -2 0 720.461 8.449 50 0 KKAARL Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O)c1ccc(F)cc1 ZINC000008694795 553120647 /nfs/dbraw/zinc/12/06/47/553120647.db2.gz ZMCNXXWJHSIPOE-UHFFFAOYSA-N -2 0 568.659 6.625 50 0 KKAARL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1cccc(O)c1 ZINC000013575825 553474887 /nfs/dbraw/zinc/47/48/87/553474887.db2.gz OWGYAFOQDOZLGK-PXJZQJOASA-N -2 0 508.622 5.996 50 0 KKAARL O=C(/C=C\c1ccco1)Nc1ccc(-c2ccc(NC(=O)/C=C\c3ccco3)c(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000013940560 553496334 /nfs/dbraw/zinc/49/63/34/553496334.db2.gz CFJZKGYARMZUTK-OXAWKVHCSA-N -2 0 512.474 5.240 50 0 KKAARL Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O)c1c(F)cccc1Cl ZINC000097960007 553867597 /nfs/dbraw/zinc/86/75/97/553867597.db2.gz DDHKHSQKRGFJJI-UHFFFAOYSA-N -2 0 603.104 6.454 50 0 KKAARL O=C([O-])c1cc(Cc2ccc(NC(=O)c3ccccc3I)c(C(=O)[O-])c2)ccc1NC(=O)c1ccccc1I ZINC000097966090 553907005 /nfs/dbraw/zinc/90/70/05/553907005.db2.gz JFKBRXNPDCFNQP-UHFFFAOYSA-N -2 0 746.295 6.388 50 0 KKAARL O=c1sc2ccccc2c([O-])c1C(c1cc(Br)ccc1F)c1c([O-])c2ccccc2sc1=O ZINC000033354136 553928393 /nfs/dbraw/zinc/92/83/93/553928393.db2.gz YFTXOBLWEFJSHT-UHFFFAOYSA-N -2 0 541.419 6.329 50 0 KKAARL COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)[O-])cc2)o1)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097972045 553965369 /nfs/dbraw/zinc/96/53/69/553965369.db2.gz VWYVSYISCTZLHP-IBGZPJMESA-N -2 0 526.497 5.524 50 0 biogenic KKAARL COC(=O)C[C@H](c1ccc(-c2cccc(C(=O)[O-])c2)o1)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097972034 553965407 /nfs/dbraw/zinc/96/54/07/553965407.db2.gz TVEBHCRPGOXZIF-LJQANCHMSA-N -2 0 526.497 5.524 50 0 biogenic KKAARL COc1ccc(CC(=O)Nc2ccc(-c3ccc(NC(=O)Cc4ccc(OC)c(OC)c4)c(C(=O)[O-])c3)cc2C(=O)[O-])cc1OC ZINC000098023292 554120881 /nfs/dbraw/zinc/12/08/81/554120881.db2.gz CQDAGBDQGVLPKX-UHFFFAOYSA-N -2 0 628.634 5.147 50 0 KKAARL COc1ccc(C(c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)cc1OC ZINC000100249355 554262008 /nfs/dbraw/zinc/26/20/08/554262008.db2.gz UKWNPFYGPAHXOP-UHFFFAOYSA-N -2 0 622.677 6.903 50 0 biogenic,in-vitro KKAARL COc1ccc(-c2cc(=O)c3c(O)cc([O-])c(-c4cc(-c5cc(=O)c6c(O)cc([O-])cc6o5)ccc4O)c3o2)cc1 ZINC000043552595 554298646 /nfs/dbraw/zinc/29/86/46/554298646.db2.gz RBTRUVNXLDXHBJ-UHFFFAOYSA-N -2 0 552.491 5.437 50 0 biogenic,in-vitro KKAARL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1 ZINC000100535582 554411979 /nfs/dbraw/zinc/41/19/79/554411979.db2.gz RKMCCXCTCNYJFO-ILBGXUMGSA-N -2 0 505.405 6.364 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(Br)cc1 ZINC000100561182 554418007 /nfs/dbraw/zinc/41/80/07/554418007.db2.gz DQEBNYUPAXUATN-UHFFFAOYSA-N -2 0 515.411 6.029 50 0 KKAARL COc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000100981755 554547778 /nfs/dbraw/zinc/54/77/78/554547778.db2.gz LMDPAMFIJOFDSR-UHFFFAOYSA-N -2 0 590.054 5.342 50 0 KKAARL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccccc1 ZINC000101616369 554806100 /nfs/dbraw/zinc/80/61/00/554806100.db2.gz PBVKCBKGXICVAS-UHFFFAOYSA-N -2 0 586.648 6.494 50 0 KKAARL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C(=O)OCC)[n-]n(-c2ccccc2)c1=O)c1ccccc1OCC ZINC000102935457 555162906 /nfs/dbraw/zinc/16/29/06/555162906.db2.gz UUSLSYWOGBNSEK-UHFFFAOYSA-N -2 0 596.640 5.402 50 0 KKAARL COc1ccc(C(c2c(C)[n-]n(-c3ccc(F)cc3)c2=O)c2c(C)[n-]n(-c3ccc(F)cc3)c2=O)cc1 ZINC000103124839 555292737 /nfs/dbraw/zinc/29/27/37/555292737.db2.gz BLXBCKIRJHDQLY-UHFFFAOYSA-N -2 0 502.521 5.553 50 0 KKAARL O=C1OC2(c3c1c(Cl)c(Cl)c(Cl)c3Cl)c1cc(I)c([O-])c(I)c1Oc1c(I)c([O-])c(I)cc12 ZINC000150338564 562843124 /nfs/dbraw/zinc/84/31/24/562843124.db2.gz IICCLYANAQEHCI-UHFFFAOYSA-N -2 0 973.675 8.698 50 0 aggregator,in-man KKAARL O=C([O-])c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(N5C(=O)c6ccc(Oc7ccc(C(=O)[O-])cc7)cc6C5=O)cc4)cc2)C3=O)cc1 ZINC000150363010 571464124 /nfs/dbraw/zinc/46/41/24/571464124.db2.gz PCENDBONEKWIFM-UHFFFAOYSA-N -2 0 732.657 8.061 50 0 KKAARL COc1ccc(C(c2c([O-])n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c2c([O-])n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)cc1CN1CCOCC1 ZINC000150405832 571479511 /nfs/dbraw/zinc/47/95/11/571479511.db2.gz FHKINJQXYKFHLZ-UHFFFAOYSA-N -2 0 809.970 7.461 50 0 KKAARL N=c1n(-c2ccccc2)c([O-])c(C(c2ccc(F)cc2)c2c([O-])n(-c3ccccc3)c(=N)n(-c3ccccc3)c2=O)c(=O)n1-c1ccccc1 ZINC000150423533 571488805 /nfs/dbraw/zinc/48/88/05/571488805.db2.gz PMDFWIHJFAWRNZ-UHFFFAOYSA-N -2 0 664.697 5.259 50 0 KKAARL O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCOCC1)c1cc([N-]S(=O)(=O)c2cccs2)cc([N-]S(=O)(=O)c2cccs2)c1 ZINC000150480519 571512072 /nfs/dbraw/zinc/51/20/72/571512072.db2.gz TWWQQEYKXPVKGI-UHFFFAOYSA-N -2 0 794.380 5.954 50 0 KKAARL Cc1[n-]n(-c2cccc(Br)c2)c(=O)c1C(c1c(C)[n-]n(-c2cccc(Br)c2)c1=O)c1ccccc1OCC(=O)[O-] ZINC000150523373 571520301 /nfs/dbraw/zinc/52/03/01/571520301.db2.gz BCCFANZPQRIPNZ-MHZLTWQESA-N -3 0 668.342 5.842 50 0 KKAARL CC(C)(c1ccc(Oc2ccc(NC(=O)/C=C/C(=O)[O-])cc2)cc1)c1cccc(Oc2ccc(NC(=O)/C=C\C(=O)[O-])cc2)c1 ZINC000211057643 571576128 /nfs/dbraw/zinc/57/61/28/571576128.db2.gz PUEVCHKQIRJMRZ-FXUQRDQZSA-N -2 0 606.631 6.756 50 0 KKAARL COc1ccc(-c2coc3c(c([O-])cc4c3[C@@H](c3ccc(-c5ccc(C(=O)[O-])cc5)o3)CC(=O)O4)c2=O)cc1OC ZINC000263585395 572118277 /nfs/dbraw/zinc/11/82/77/572118277.db2.gz IBXYNFIEELFFEL-GOSISDBHSA-N -2 0 554.507 5.582 50 0 KKAARL O=C([O-])c1ccc(-c2ccc([C@@H](CC(=O)N3CCCCC3)c3c([O-])cc(O)c4c(=O)cc(-c5ccccc5)oc43)o2)cc1 ZINC000253399861 572284873 /nfs/dbraw/zinc/28/48/73/572284873.db2.gz DIVZQDOMDWCFRD-HSZRJFAPSA-N -2 0 579.605 6.364 50 0 KKAARL O=C([O-])c1ccccc1-c1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)o1 ZINC000253401049 572285117 /nfs/dbraw/zinc/28/51/17/572285117.db2.gz FIGCRSATKGRFOH-SFHVURJKSA-N -2 0 528.900 6.218 50 0 KKAARL COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000254348642 1072848954 /nfs/dbraw/zinc/84/89/54/1072848954.db2.gz ILZZLMUFUFSJDS-UHFFFAOYSA-N -2 0 645.477 6.434 50 0 KKAARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(-c2ccc(Cl)cc2)o1 ZINC000254835444 1072883261 /nfs/dbraw/zinc/88/32/61/1072883261.db2.gz FUMQGRKBCGANSR-UHFFFAOYSA-N -2 0 540.941 5.453 50 0 KKAARL CC(C)(CC(=O)Nc1scc(-c2ccccc2)c1C(=O)[O-])CC(=O)Nc1scc(-c2ccccc2)c1C(=O)[O-] ZINC000001875484 551721909 /nfs/dbraw/zinc/72/19/09/551721909.db2.gz AILQRESGPOMZRI-UHFFFAOYSA-N -2 0 562.669 6.924 50 0 KKAARL O=S(=O)([O-])c1ccccc1/C=C/c1ccc(-c2ccc(/C=C/c3ccccc3S(=O)(=O)[O-])cc2)cc1 ZINC000002012701 551736238 /nfs/dbraw/zinc/73/62/38/551736238.db2.gz SQAKQVFOMMLRPR-IWGRKNQJSA-N -2 0 518.612 6.188 50 0 in-vitro KKAARL [O-]c1c(Br)cc(-c2cc(Br)c([O-])c(Br)c2O)c(O)c1Br ZINC000002121379 551770659 /nfs/dbraw/zinc/77/06/59/551770659.db2.gz OCOSYMCDPNAWPA-UHFFFAOYSA-N -2 0 533.792 5.226 50 0 in-vitro KKAARL O=C([O-])c1cc(Cc2ccc(NC(=O)c3cccs3)c(C(=O)[O-])c2)ccc1NC(=O)c1cccs1 ZINC000002187744 551788181 /nfs/dbraw/zinc/78/81/81/551788181.db2.gz UKZPJSZZUQYNIH-UHFFFAOYSA-N -2 0 506.561 5.301 50 0 KKAARL O=S(=O)([N-]c1ccccc1)c1cc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)ccc1Cl ZINC000002468952 552124693 /nfs/dbraw/zinc/12/46/93/552124693.db2.gz QCCYLIPIWNIJLY-UHFFFAOYSA-N -2 0 597.523 5.428 50 0 KKAARL Cc1c(C)c2c(c(C)c1OP(=O)([O-])[O-])CC[C@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000005273914 552496327 /nfs/dbraw/zinc/49/63/27/552496327.db2.gz JUIUXBHZFNHITF-KERYWQKISA-N -2 0 510.696 8.606 50 0 KKAARL Cc1c(C)c2c(c(C)c1OP(=O)([O-])[O-])CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000005273912 552496345 /nfs/dbraw/zinc/49/63/45/552496345.db2.gz JUIUXBHZFNHITF-SYZUXVNWSA-N -2 0 510.696 8.606 50 0 KKAARL Cc1ccc2nc([N-]S(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(Cl)c(C(=O)[O-])c3)nc2c1 ZINC000006162648 552555413 /nfs/dbraw/zinc/55/54/13/552555413.db2.gz IIXSPELNJPKPHX-UHFFFAOYSA-N -2 0 503.367 5.488 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1 ZINC000008425509 553015585 /nfs/dbraw/zinc/01/55/85/553015585.db2.gz GMMJZHHPRTUWNP-UHFFFAOYSA-N -2 0 592.677 6.034 50 0 KKAARL CCCCOc1ccc(Br)cc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000008461784 553075180 /nfs/dbraw/zinc/07/51/80/553075180.db2.gz ZSLWXIFZUWAUKP-UHFFFAOYSA-N -2 0 587.518 7.208 50 0 KKAARL COc1cc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)ccc1OC(F)F ZINC000009973228 553323287 /nfs/dbraw/zinc/32/32/87/553323287.db2.gz LFPYQLAVHCQVIN-UHFFFAOYSA-N -2 0 508.429 5.101 50 0 KKAARL CCCC[C@H](CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OC[C@@H](CC)CCCC)cc3[O-])n2)c([O-])c1 ZINC000011677894 553340138 /nfs/dbraw/zinc/34/01/38/553340138.db2.gz XVAMCHGMPYWHNL-SVBPBHIXSA-N -2 0 627.826 9.483 50 0 world KKAARL Cn1c(=O)c(C(c2cccc(Cl)c2Cl)c2c([O-])c3ccccc3n(C)c2=O)c([O-])c2ccccc21 ZINC000018199919 553609999 /nfs/dbraw/zinc/60/99/99/553609999.db2.gz GWNAQLMPJZYTDJ-UHFFFAOYSA-N -2 0 507.373 5.289 50 0 KKAARL Cn1c(=O)c(C(c2ccc(Cl)cc2Cl)c2c([O-])c3ccccc3n(C)c2=O)c([O-])c2ccccc21 ZINC000018199516 553610009 /nfs/dbraw/zinc/61/00/09/553610009.db2.gz RRVIEDVXUFFTIA-UHFFFAOYSA-N -2 0 507.373 5.289 50 0 KKAARL O=C1C=CC(=O)N1c1ccc2c(c1)C(=O)OC21c2cc(Br)c([O-])c(Br)c2Oc2c(Br)c([O-])c(Br)cc21 ZINC000095696905 553708413 /nfs/dbraw/zinc/70/84/13/553708413.db2.gz YRCLWXRIEYQTAV-UHFFFAOYSA-N -2 0 742.952 6.145 50 0 KKAARL Cc1cc(C(F)F)nc2sc3c([nH]c(=O)c(C(c4ccnn4C)c4c([O-])c5sc6nc(C(F)F)cc(C)c6c5[nH]c4=O)c3[O-])c21 ZINC000097949175 553799976 /nfs/dbraw/zinc/79/99/76/553799976.db2.gz KMEJJSOZPWUVEJ-UHFFFAOYSA-N -2 0 656.643 6.406 50 0 KKAARL COc1cc(OC)cc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4cc(OC)cc(OC)c4)c(C(=O)[O-])c3)cc2C(=O)[O-])c1 ZINC000029747832 553848905 /nfs/dbraw/zinc/84/89/05/553848905.db2.gz ILWZBISZCZFWJH-UHFFFAOYSA-N -2 0 614.607 5.213 50 0 biogenic KKAARL O=C([O-])c1c2c(nc3ccccc31)/C(=C/c1ccc(-c3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)o1)CC2 ZINC000097981432 553993787 /nfs/dbraw/zinc/99/37/87/553993787.db2.gz ZYOZPSANOVIOIH-FBMGVBCBSA-N -2 0 524.558 5.271 50 0 KKAARL CC(C)(C)[C@H]1Cc2c(C(=O)[O-])c3ccccc3nc2/C(=C\c2ccc(/C=C3/C[C@H](C(C)(C)C)Cc4c(C(=O)[O-])c5ccccc5nc43)cc2)C1 ZINC000097981437 553993824 /nfs/dbraw/zinc/99/38/24/553993824.db2.gz IZSWOMGIYIUFCQ-OWKPYCCUSA-N -2 0 664.846 10.478 50 0 KKAARL O=C([O-])c1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1cccc3c1cccc3N1C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)[O-])cc3C1=O)C2=O ZINC000098000429 554050913 /nfs/dbraw/zinc/05/09/13/554050913.db2.gz OERUXDFETNWWTB-UHFFFAOYSA-N -2 0 744.672 6.342 50 0 KKAARL O=C([O-])c1cc(-c2ccc(NC(=O)c3ccccc3I)c(C(=O)[O-])c2)ccc1NC(=O)c1ccccc1I ZINC000098000458 554051246 /nfs/dbraw/zinc/05/12/46/554051246.db2.gz HMDQYIPKENTCAP-UHFFFAOYSA-N -2 0 732.268 6.464 50 0 KKAARL O=C([O-])c1ccc2c(c1)C(=O)N(c1cc(C(c3ccc(O)c(N4C(=O)c5ccc(C(=O)[O-])cc5C4=O)c3)(C(F)(F)F)C(F)(F)F)ccc1O)C2=O ZINC000098023047 554120309 /nfs/dbraw/zinc/12/03/09/554120309.db2.gz ZVKWABPKKWMSCG-UHFFFAOYSA-N -2 0 714.483 5.506 50 0 KKAARL O=C([O-])c1cc(Cc2ccc(NC(=O)CSCc3ccc(Cl)cc3Cl)c(C(=O)[O-])c2)ccc1NC(=O)CSCc1ccc(Cl)cc1Cl ZINC000098043394 554126816 /nfs/dbraw/zinc/12/68/16/554126816.db2.gz ZSSAPGYMZOQAJW-UHFFFAOYSA-N -2 0 752.525 9.031 50 0 KKAARL Cc1ccc(C(c2c([O-])c3sc4nc(C(F)F)cc(C)c4c3[nH]c2=O)c2c([O-])c3sc4nc(C(F)F)cc(C)c4c3[nH]c2=O)s1 ZINC000098045996 554134974 /nfs/dbraw/zinc/13/49/74/554134974.db2.gz JLCXKUAUFOGLCR-UHFFFAOYSA-N -2 0 672.707 8.042 50 0 KKAARL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc(OC)c1OC ZINC000100085313 554208704 /nfs/dbraw/zinc/20/87/04/554208704.db2.gz KUOWSCYCAAGCPB-UHFFFAOYSA-N -2 0 526.593 5.292 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccccc2F)cc1 ZINC000100617218 554432991 /nfs/dbraw/zinc/43/29/91/554432991.db2.gz WUIUEFNNXXXENW-UHFFFAOYSA-N -2 0 574.612 6.625 50 0 KKAARL CCN(CC)c1ccc2c([O-])c(/C=C\C3=[N+](CCCCCC(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)c(=O)oc2c1 ZINC000101148241 554656591 /nfs/dbraw/zinc/65/65/91/554656591.db2.gz ACILOXWOYCJZEB-UHFFFAOYSA-O -2 0 597.710 5.326 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000102436431 554928260 /nfs/dbraw/zinc/92/82/60/554928260.db2.gz QAOLENUWZVRXDD-ZEQRLZLVSA-N -2 0 505.405 6.155 50 0 KKAARL Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Br)cc2)c1=O)c1cccc(O)c1 ZINC000102974876 555184649 /nfs/dbraw/zinc/18/46/49/555184649.db2.gz XVVLDQBZPZZEGV-DNQXCXABSA-N -2 0 610.306 6.079 50 0 KKAARL CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)ccc2Cl)cc1 ZINC000102988126 555191568 /nfs/dbraw/zinc/19/15/68/555191568.db2.gz MDPXDFKSDIQXJC-UHFFFAOYSA-N -2 0 600.118 5.901 50 0 KKAARL COc1ccccc1[N-]S(=O)(=O)c1cccc(N2C(=O)c3ccccc3C(=CNc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)C2=O)c1 ZINC000150386763 571469469 /nfs/dbraw/zinc/46/94/69/571469469.db2.gz JQMHFJIETBAFIQ-OFWBYEQRSA-N -2 0 710.794 5.344 50 0 KKAARL O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(N(c3ccccc3)c3ccc(N4C(=O)c5ccc(C(=O)[O-])cc5C4=O)cc3)cc1)C2=O ZINC000150387501 571470095 /nfs/dbraw/zinc/47/00/95/571470095.db2.gz LIAJCKWRCLXUMV-UHFFFAOYSA-N -2 0 623.577 6.154 50 0 KKAARL CCN(CC)c1ccc(C(c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000150390346 571472589 /nfs/dbraw/zinc/47/25/89/571472589.db2.gz QCBZABMTJGYZKY-DNQXCXABSA-N -2 0 729.732 8.376 50 0 KKAARL O=C([O-])c1ccccc1C1=C2C=C(Br)C(=O)C(Br)[C@H]2Oc2c(Br)c([O-])c(Br)cc21 ZINC000238791382 572188564 /nfs/dbraw/zinc/18/85/64/572188564.db2.gz LSVNOZGZPJDBSO-SFHVURJKSA-N -2 0 649.911 6.635 50 0 KKAARL O=C([O-])[C@H]1[C@@H](C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(Cl)cc2)N2[C@@H](C(=O)Nc3ccc(F)cc3)[C@@H](C(=O)[O-])[C@@H](c3ccc(Cl)cc3)N12 ZINC000247359014 572242020 /nfs/dbraw/zinc/24/20/20/572242020.db2.gz DNFVNCWVDOFJGC-RWJWSVIKSA-N -2 0 695.506 6.016 50 0 KKAARL COc1ccc(-c2cc(=O)c3c([O-])cc4c(c3o2)[C@H](c2ccc(-c3cccc(C(=O)[O-])c3)o2)CC(=O)O4)cc1O ZINC000217792208 1071292964 /nfs/dbraw/zinc/29/29/64/1071292964.db2.gz CFZZBVACXHHQSM-KRWDZBQOSA-N -2 0 540.480 5.279 50 0 biogenic KKAARL Cc1nn(-c2cccc(Cl)c2)c(Cl)c1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000254441292 1072855406 /nfs/dbraw/zinc/85/54/06/1072855406.db2.gz HBCOKJBEJJDUDS-UHFFFAOYSA-N -2 0 589.417 5.341 50 0 KKAARL O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1N=NCc1cc(Br)c([O-])c(Br)c1 ZINC000254745717 1072875724 /nfs/dbraw/zinc/87/57/24/1072875724.db2.gz VMYRBJZYVBNHMH-UHFFFAOYSA-N -2 0 604.664 5.726 50 0 KKAARL COc1cc(-c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(OC)c2)ccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000000682609 551524948 /nfs/dbraw/zinc/52/49/48/551524948.db2.gz MMENCLPMUQIAFB-UHFFFAOYSA-N -2 0 552.674 5.589 50 0 KKAARL CCCC[C@H](CC)COc1ccccc1C(=O)CC(=O)Nc1cc(C(=O)[O-])ccc1Sc1ccccc1C(=O)[O-] ZINC000004016373 552427649 /nfs/dbraw/zinc/42/76/49/552427649.db2.gz CXQWTDILPYVYBU-FQEVSTJZSA-N -2 0 563.672 7.041 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cccc(OCc2ccc(Cl)cc2)c1 ZINC000008396358 552995391 /nfs/dbraw/zinc/99/53/91/552995391.db2.gz CQGBKSMYEIAPFB-UHFFFAOYSA-N -2 0 577.084 7.499 50 0 KKAARL Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)CCCC(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cc(C)cc4C)cc3)cc2)c(C)c1 ZINC000008399495 553001364 /nfs/dbraw/zinc/00/13/64/553001364.db2.gz KZJOSIBYFYWZPI-UHFFFAOYSA-N -2 0 676.861 6.886 50 0 KKAARL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1Cl ZINC000016671949 553571481 /nfs/dbraw/zinc/57/14/81/553571481.db2.gz BCHFFEHODCIQEY-YTMVLYRLSA-N -2 0 527.068 6.944 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000018152002 553606238 /nfs/dbraw/zinc/60/62/38/553606238.db2.gz QAOLENUWZVRXDD-DNQXCXABSA-N -2 0 505.405 6.155 50 0 KKAARL O=C([O-])[C@@H](Cc1ccc(O[P@](=O)([O-])OCc2ccccc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000071788166 553637987 /nfs/dbraw/zinc/63/79/87/553637987.db2.gz WNFKGEXQEWKECX-GDLZYMKVSA-N -2 0 573.538 5.917 50 0 KKAARL C=Cc1c(C)c2cc3nc(c(CC(=O)[O-])c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]3C ZINC000073310506 553652946 /nfs/dbraw/zinc/65/29/46/553652946.db2.gz OYINILBBZAQBEV-UWJYYQICSA-N -3 0 596.684 6.800 50 0 in-man KKAARL Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccccc4[N-]S(=O)(=O)c4ccc(C)cc4)c(C)c3)cc2C)cc1 ZINC000097961249 553876365 /nfs/dbraw/zinc/87/63/65/553876365.db2.gz WLVBQOZESLYTKR-UHFFFAOYSA-N -2 0 758.922 8.693 50 0 KKAARL O=C([O-])c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccc5ccccc5c4)C3=O)o2)cc1Cl ZINC000033343083 553921755 /nfs/dbraw/zinc/92/17/55/553921755.db2.gz QCYPXGCEWPQWCQ-MOSHPQCFSA-N -2 0 502.935 6.123 50 0 KKAARL COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)[O-])cc2)o1)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097972046 553965289 /nfs/dbraw/zinc/96/52/89/553965289.db2.gz VWYVSYISCTZLHP-LJQANCHMSA-N -2 0 526.497 5.524 50 0 biogenic KKAARL O=C([O-])c1c2ccccc2nc2c1CCCC/C2=C\c1cccc(/C=C2/CCCCc3c(C(=O)[O-])c4ccccc4nc32)c1 ZINC000097981607 553995783 /nfs/dbraw/zinc/99/57/83/553995783.db2.gz VKTGWIAANAWRSU-KOUJMYIZSA-N -2 0 580.684 8.713 50 0 KKAARL O=C([O-])c1ccc(Oc2cccc(NC(=O)c3ccc(C(=O)Nc4cccc(Oc5ccc(C(=O)[O-])c(C(=O)[O-])c5)c4)cc3)c2)cc1C(=O)[O-] ZINC000097996131 554038358 /nfs/dbraw/zinc/03/83/58/554038358.db2.gz UHRNZQCNGDYVDZ-UHFFFAOYSA-N -4 0 676.590 6.569 50 0 KKAARL COc1ccc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccc(OC)cc4)c(C(=O)[O-])c3)cc2C(=O)[O-])cc1 ZINC000098002616 554053737 /nfs/dbraw/zinc/05/37/37/554053737.db2.gz FZGDOGJWYQQVEP-UHFFFAOYSA-N -2 0 540.528 5.272 50 0 KKAARL Cc1ccccc1OCC(=O)Nc1ccc(Cc2ccc(NC(=O)COc3ccccc3C)c(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000098042832 554122676 /nfs/dbraw/zinc/12/26/76/554122676.db2.gz FHSLILSMWUIDGP-UHFFFAOYSA-N -2 0 582.609 5.326 50 0 KKAARL O=C([O-])c1cc(Cc2ccc(NC(=O)Cc3ccc(Cl)cc3)c(C(=O)[O-])c2)ccc1NC(=O)Cc1ccc(Cl)cc1 ZINC000098043367 554126820 /nfs/dbraw/zinc/12/68/20/554126820.db2.gz OTGIECKJVQYOHI-UHFFFAOYSA-N -2 0 591.447 6.343 50 0 KKAARL CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2C(=O)[O-])C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2C(=O)[O-])C3=O)cc1 ZINC000098045151 554130877 /nfs/dbraw/zinc/13/08/77/554130877.db2.gz NNDYSWQSOSRSSV-UHFFFAOYSA-N -2 0 758.739 8.595 50 0 KKAARL O=C([O-])c1cc(-c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)c(C(=O)[O-])c2)ccc1NC(=O)C(c1ccccc1)c1ccccc1 ZINC000098048261 554161073 /nfs/dbraw/zinc/16/10/73/554161073.db2.gz MWFGGHFOUVAKKT-UHFFFAOYSA-N -2 0 660.726 8.291 50 0 KKAARL O=C([O-])[C@H](Cc1ccc(OCc2ccccc2)cc1)N(C(=O)OCC1c2ccccc2-c2ccccc21)P(=O)([O-])[O-] ZINC000100009419 554180619 /nfs/dbraw/zinc/18/06/19/554180619.db2.gz RIWNJZRITIBMDX-LJAQVGFWSA-N -3 0 573.538 5.605 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OCc2ccccc2)cc1 ZINC000100065329 554199498 /nfs/dbraw/zinc/19/94/98/554199498.db2.gz ZUATWOIFUGKFDO-UHFFFAOYSA-N -2 0 542.639 6.845 50 0 KKAARL COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(CC(=O)OC)[n-]n(-c2ccccc2)c1=O)c1ccc(C(F)(F)F)cc1 ZINC000100145861 554230387 /nfs/dbraw/zinc/23/03/87/554230387.db2.gz NYUVZIRVUZZVBU-UHFFFAOYSA-N -2 0 620.584 5.099 50 0 KKAARL CCOc1cc(Br)cc(C(c2c3ccccc3[nH]c2C(=O)[O-])c2c3ccccc3[nH]c2C(=O)[O-])c1O ZINC000038148339 554270493 /nfs/dbraw/zinc/27/04/93/554270493.db2.gz YRKVTHXSHLPROS-UHFFFAOYSA-N -2 0 549.377 6.093 50 0 KKAARL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1 ZINC000100535579 554412072 /nfs/dbraw/zinc/41/20/72/554412072.db2.gz RKMCCXCTCNYJFO-NOZRDPDXSA-N -2 0 505.405 6.364 50 0 KKAARL CCCCCCn1[n-]c(C)c(C(c2c(C)[n-]n(CCCCCC)c2=O)c2ccc(Br)cc2)c1=O ZINC000100679992 554446164 /nfs/dbraw/zinc/44/61/64/554446164.db2.gz GALMQQCTTLPVST-UHFFFAOYSA-N -2 0 531.539 7.211 50 0 KKAARL CCn1c2ccccc2c2cc(C(c3c([O-])c4ccccc4oc3=O)c3c([O-])c4ccccc4oc3=O)ccc21 ZINC000101460486 554778234 /nfs/dbraw/zinc/77/82/34/554778234.db2.gz PCPSIJVXELSSEF-UHFFFAOYSA-N -2 0 529.548 6.619 50 0 KKAARL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000101616372 554806183 /nfs/dbraw/zinc/80/61/83/554806183.db2.gz YCDPJVMMCJILEZ-UHFFFAOYSA-N -2 0 600.675 6.802 50 0 KKAARL COc1cc(C(c2c(C)[n-]n(-c3ccccc3Cl)c2=O)c2c(C)[n-]n(-c3ccccc3Cl)c2=O)cc(Cl)c1OC ZINC000102836023 555080231 /nfs/dbraw/zinc/08/02/31/555080231.db2.gz OLSUWMKZWPFNFV-AREMUKBSSA-N -2 0 599.902 6.831 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OCc2ccccc2F)cc1 ZINC000102964581 555179883 /nfs/dbraw/zinc/17/98/83/555179883.db2.gz RQWSTSKOUNTDFW-UHFFFAOYSA-N -2 0 560.629 6.984 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000102973419 555183335 /nfs/dbraw/zinc/18/33/35/555183335.db2.gz RELCQNZPISIABO-UHFFFAOYSA-N -2 0 611.529 8.152 50 0 KKAARL Cc1c(Br)c([O-])c(Br)cc1C1(c2cc(Br)c([O-])c(Br)c2C)c2ccccc2OS1(=O)=O ZINC000150339965 571457689 /nfs/dbraw/zinc/45/76/89/571457689.db2.gz YAIOAMXURUBANP-UHFFFAOYSA-N -2 0 698.021 6.779 50 0 KKAARL O=C([O-])[C@@H](CCSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000150351046 571462174 /nfs/dbraw/zinc/46/21/74/571462174.db2.gz HTUWSGAPOVGKGH-CZNDPXEESA-N -2 0 666.752 6.094 50 0 KKAARL O=C([O-])c1cc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4ccc(Cl)c(C(=O)[O-])c4)C5=O)cc3C2=O)ccc1Cl ZINC000150360251 571463740 /nfs/dbraw/zinc/46/37/40/571463740.db2.gz SVRDBRNVUHTNTC-UHFFFAOYSA-N -2 0 617.353 5.783 50 0 KKAARL CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000150392076 571474344 /nfs/dbraw/zinc/47/43/44/571474344.db2.gz VTEPRQXFAIQGKW-UHFFFAOYSA-N -2 0 758.739 8.595 50 0 KKAARL O=S(=O)(c1[n-]c(-c2ccccc2)nc1SCSc1nc(-c2ccccc2)[n-]c1S(=O)(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1 ZINC000150397419 571476885 /nfs/dbraw/zinc/47/68/85/571476885.db2.gz GJQUQPYMIUWCMD-UHFFFAOYSA-N -2 0 744.945 9.281 50 0 KKAARL O=c1c(C(c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)c2ccc(Cl)cc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000150452537 571503171 /nfs/dbraw/zinc/50/31/71/571503171.db2.gz STHLFAGBVUJLBR-UXHICEINSA-N -2 0 693.054 8.183 50 0 KKAARL O=C([O-])c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(N4C(=O)c5ccc(Oc6ccc(C(=O)[O-])cc6)cc5C4=O)cc2)C3=O)cc1 ZINC000150589022 571522055 /nfs/dbraw/zinc/52/20/55/571522055.db2.gz LLCQUKGANFYKJX-UHFFFAOYSA-N -2 0 640.560 6.269 50 0 KKAARL Cc1ccc(C(=O)N(C(=O)c2ccccc2C(=O)[O-])c2cccc(N(C(=O)c3ccc(C)cc3)C(=O)c3ccccc3C(=O)[O-])n2)cc1 ZINC000160745503 571530709 /nfs/dbraw/zinc/53/07/09/571530709.db2.gz KVJCJFQFJUUWOS-UHFFFAOYSA-N -2 0 641.636 6.069 50 0 KKAARL Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNc1ccc(O)c(C(=O)[O-])c1)C(=O)C(=O)C3C(C)C)C(=CNc1ccc(O)c(C(=O)[O-])c1)C(=O)C(=O)C2C(C)C ZINC000210987271 571575982 /nfs/dbraw/zinc/57/59/82/571575982.db2.gz OABHSHZKXLTWKD-DPCVLPDWSA-N -2 0 788.806 8.111 50 0 KKAARL COc1ccc(-c2coc3c(c([O-])cc4c3[C@H](c3ccc(-c5ccc(C(=O)[O-])cc5)o3)CC(=O)O4)c2=O)cc1OC ZINC000263585396 572118136 /nfs/dbraw/zinc/11/81/36/572118136.db2.gz IBXYNFIEELFFEL-SFHVURJKSA-N -2 0 554.507 5.582 50 0 KKAARL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2C)c1=O)c1cccc(O)c1 ZINC000247882633 572248376 /nfs/dbraw/zinc/24/83/76/572248376.db2.gz RTZRBGIMGZBUQT-WLNZHLEZSA-N -2 0 508.622 5.787 50 0 KKAARL Cc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H](C(=O)Nc3ccccc3)N3[C@H](c4ccc(C)cc4)[C@H](C(=O)[O-])[C@H](C(=O)Nc4ccccc4)N23)cc1 ZINC000248101328 572253656 /nfs/dbraw/zinc/25/36/56/572253656.db2.gz PHUMQVUONQQFTM-YJROXGMRSA-N -2 0 618.690 5.048 50 0 KKAARL CC(C)(C)[C@H](/C=C/c1ccc(Cl)cc1Cl)/N=C1/N=C(SCC(=O)[O-])N(c2cccc(C(=O)[O-])c2)C12CCCCC2 ZINC000252627929 572270795 /nfs/dbraw/zinc/27/07/95/572270795.db2.gz SEFQVYPZDVGRGX-APRQSACKSA-N -2 0 602.584 7.915 50 0 KKAARL O=C([O-])c1ccc([C@H](CC(=O)N2CCCCC2)c2c([O-])cc(O)c3c(=O)cc(-c4ccccc4)oc32)cc1 ZINC000253401797 572285287 /nfs/dbraw/zinc/28/52/87/572285287.db2.gz FVYJEOVOIVWVDT-NRFANRHFSA-N -2 0 513.546 5.104 50 0 KKAARL O=C([O-])c1ccc([C@@H](CC(=O)N2CCCCC2)c2c([O-])cc(O)c3c(=O)cc(-c4ccccc4)oc32)cc1 ZINC000253401800 572285388 /nfs/dbraw/zinc/28/53/88/572285388.db2.gz FVYJEOVOIVWVDT-OAQYLSRUSA-N -2 0 513.546 5.104 50 0 KKAARL O=C([O-])/C=C\C(=O)Nc1ccc(Sc2ccc(Oc3ccc(Sc4ccc(NC(=O)/C=C\C(=O)[O-])cc4)cc3)cc2)cc1 ZINC000101433140 1071129572 /nfs/dbraw/zinc/12/95/72/1071129572.db2.gz FZPNFXFNOHYAEF-CLFAGFIQSA-N -2 0 612.685 6.940 50 0 KKAARL O=C([O-])c1ccccc1C(=O)Nc1ccc(Oc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])cc2)cc1 ZINC000952992275 1071298429 /nfs/dbraw/zinc/29/84/29/1071298429.db2.gz CYZNXFZXBWKHLX-ISKFKSNPSA-N -2 0 502.523 5.259 50 0 KKAARL Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2cc(Br)cc(Br)c2[O-])c(C)c1 ZINC000254344189 1072848470 /nfs/dbraw/zinc/84/84/70/1072848470.db2.gz VWNLSNIHAFQEME-UHFFFAOYSA-N -2 0 598.273 5.689 50 0 KKAARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(OCc3ccccc3)c(Br)c2)c([N+](=O)[O-])c1 ZINC000254757501 1072876982 /nfs/dbraw/zinc/87/69/82/1072876982.db2.gz UQWFDILOFYYTHF-UHFFFAOYSA-N -2 0 625.457 5.881 50 0 KKAARL O=C1OC(c2ccc(O)c(S(=O)(=O)[O-])c2)(c2ccc(O)c(S(=O)(=O)[O-])c2)c2c1c(Br)c(Br)c(Br)c2Br ZINC000003831484 552419652 /nfs/dbraw/zinc/41/96/52/552419652.db2.gz OHTXTCNTQJFRIG-UHFFFAOYSA-N -2 0 794.040 5.104 50 0 in-man KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000008385583 552991081 /nfs/dbraw/zinc/99/10/81/552991081.db2.gz IQKKHEGMOJUVFP-UHFFFAOYSA-N -2 0 606.704 6.342 50 0 KKAARL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OCc1ccc(Cl)cc1 ZINC000008435235 553030105 /nfs/dbraw/zinc/03/01/05/553030105.db2.gz KEKNQMWDMHZJRU-UHFFFAOYSA-N -2 0 621.137 7.897 50 0 KKAARL O=C([O-])c1[nH]c2ccccc2c1C(c1c2ccccc2[nH]c1C(=O)[O-])c1cc(Br)ccc1O ZINC000013153085 553456935 /nfs/dbraw/zinc/45/69/35/553456935.db2.gz HUUMNVGBABKJSH-UHFFFAOYSA-N -2 0 505.324 5.694 50 0 KKAARL COc1ccc(/C=C\CCCCOc2ccc(C(=O)c3cccc(C(=O)[O-])c3)cc2CCC(=O)[O-])cc1 ZINC000027646745 553835755 /nfs/dbraw/zinc/83/57/55/553835755.db2.gz SYZSSLLFRVDRHL-DAXSKMNVSA-N -2 0 502.563 5.904 50 0 in-vitro KKAARL O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(C3(c4ccc(N5C(=O)c6ccc(C(=O)[O-])cc6C5=O)cc4)c4ccccc4C(=O)c4ccccc43)cc1)C2=O ZINC000098043436 554127429 /nfs/dbraw/zinc/12/74/29/554127429.db2.gz FDEZZSNCNLGFAP-UHFFFAOYSA-N -2 0 724.681 6.611 50 0 KKAARL COc1c(Cl)cc(Cl)cc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000098049856 554169545 /nfs/dbraw/zinc/16/95/45/554169545.db2.gz PNRXXEVOLJPIHF-DNQXCXABSA-N -2 0 535.431 6.163 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1OCc1ccc(F)cc1 ZINC000100091318 554211476 /nfs/dbraw/zinc/21/14/76/554211476.db2.gz IWFYZSVYDOYNKE-UHFFFAOYSA-N -2 0 560.629 6.984 50 0 KKAARL O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(Oc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2)cc1 ZINC000036664994 554230528 /nfs/dbraw/zinc/23/05/28/554230528.db2.gz FHIHXBGTHBFJNK-UEQSERJNSA-N -2 0 508.571 5.138 50 0 KKAARL Cc1[n-]n(-c2nc3ccccc3[nH]2)c(=O)c1C(c1c(C)[n-]n(-c2nc3ccccc3[nH]2)c1=O)c1ccc(C(C)(C)C)cc1 ZINC000100430173 554390916 /nfs/dbraw/zinc/39/09/16/554390916.db2.gz LRGVYCNWGHGSOP-UHFFFAOYSA-N -2 0 572.673 6.316 50 0 KKAARL O=C([O-])c1[nH]c2ccccc2c1C(c1c2ccccc2[nH]c1C(=O)[O-])c1cc(I)ccc1O ZINC000059612347 554412434 /nfs/dbraw/zinc/41/24/34/554412434.db2.gz SMUGTFDETMUKCN-UHFFFAOYSA-N -2 0 552.324 5.536 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(N(C)c2ccccc2)cc1 ZINC000101456904 554777834 /nfs/dbraw/zinc/77/78/34/554777834.db2.gz VQRDMDSCUSNHJU-UHFFFAOYSA-N -2 0 541.655 7.034 50 0 KKAARL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1ccccc1Cl ZINC000101534509 554795505 /nfs/dbraw/zinc/79/55/05/554795505.db2.gz DEWHZKYFQSFFFT-UKILVPOCSA-N -2 0 506.940 5.989 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000101616426 554806070 /nfs/dbraw/zinc/80/60/70/554806070.db2.gz PCKZWDDCAUSHFT-UHFFFAOYSA-N -2 0 625.512 7.792 50 0 KKAARL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C(=O)OCC)[n-]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000102935654 555163211 /nfs/dbraw/zinc/16/32/11/555163211.db2.gz NYEVYSQIOUKHMC-UHFFFAOYSA-N -2 0 621.477 6.310 50 0 KKAARL O=C([O-])c1c2ccccc2nc2c1CCCC/C2=C\c1cccc(/C=C2\CCCCc3c2nc2ccccc2c3C(=O)[O-])c1 ZINC000102965429 555180283 /nfs/dbraw/zinc/18/02/83/555180283.db2.gz VKTGWIAANAWRSU-CDTUYSNOSA-N -2 0 580.684 8.713 50 0 KKAARL Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O)c1ccccc1Cl ZINC000136658238 571449599 /nfs/dbraw/zinc/44/95/99/571449599.db2.gz XDJJEAJANMGLOF-UHFFFAOYSA-N -2 0 585.114 7.139 50 0 KKAARL O=S(=O)([O-])CCCOc1ccc(/C(=C(\c2ccccc2)c2ccc(OCCCS(=O)(=O)[O-])cc2)c2ccccc2)cc1 ZINC000143975468 571456304 /nfs/dbraw/zinc/45/63/04/571456304.db2.gz PXUNIRWYGHGEAA-QNEJGDQOSA-N -2 0 608.734 6.007 50 0 KKAARL O=C([O-])[C@@H](CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000150350974 571462002 /nfs/dbraw/zinc/46/20/02/571462002.db2.gz CLIICLOTPVVZBF-CZFRINIUSA-N -2 0 634.685 6.141 50 0 KKAARL O=C([O-])c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C(=O)[O-])cc5)cc4)cc(-c4ccc(-c5ccc(C(=O)[O-])cc5)cc4)c3)cc2)cc1 ZINC000150366321 571464739 /nfs/dbraw/zinc/46/47/39/571464739.db2.gz PEQRGMPXYDIZSX-UHFFFAOYSA-N -3 0 666.729 10.783 50 0 KKAARL Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1C(c1c(C)[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O)c1ccc(Cl)cc1 ZINC000150551429 571520743 /nfs/dbraw/zinc/52/07/43/571520743.db2.gz GFTUELNUKWGPHW-VSGBNLITSA-N -2 0 706.080 9.055 50 0 KKAARL Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1C(c1c(C)[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O)c1ccc(Cl)cc1 ZINC000150551420 571520825 /nfs/dbraw/zinc/52/08/25/571520825.db2.gz GFTUELNUKWGPHW-NSOVKSMOSA-N -2 0 706.080 9.055 50 0 KKAARL CCOC(=O)c1csc(-n2[n-]c(C(F)(F)F)c([C@H](c3c(=O)[n-]n(-c4nc(C(=O)OCC)cs4)c3C(F)(F)F)c3ccc(Cl)cc3)c2=O)n1 ZINC000150667701 571528609 /nfs/dbraw/zinc/52/86/09/571528609.db2.gz WLRJYBRLCXIJJX-OAHLLOKOSA-N -2 0 737.060 5.782 50 0 KKAARL CC(=O)c1ccc(N(C(=O)CCCC(=O)N(C(=O)c2ccccc2C(=O)[O-])c2ccc(C(C)=O)cc2)C(=O)c2ccccc2C(=O)[O-])cc1 ZINC000160378670 571530658 /nfs/dbraw/zinc/53/06/58/571530658.db2.gz WYPGKXIKNOZBRR-UHFFFAOYSA-N -2 0 662.651 5.706 50 0 KKAARL Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1C(c1c(C)[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O)c1ccc(Cl)cc1 ZINC000252605114 572267790 /nfs/dbraw/zinc/26/77/90/572267790.db2.gz GFTUELNUKWGPHW-WLNZHLEZSA-N -2 0 706.080 9.055 50 0 KKAARL C[C@H]1Cc2c(C(=O)[O-])c3ccccc3nc2/C(=C/c2ccc(/C=C3\C[C@H](C)Cc4c(C(=O)[O-])c5ccccc5nc43)cc2)C1 ZINC000135953196 1070951264 /nfs/dbraw/zinc/95/12/64/1070951264.db2.gz KJTAGFPFPPXMOL-ZOQJMZLPSA-N -2 0 580.684 8.425 50 0 KKAARL O=C([O-])c1c2c(nc3ccccc31)/C(=C\c1ccc(-c3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)o1)CC2 ZINC000102970415 1071056951 /nfs/dbraw/zinc/05/69/51/1071056951.db2.gz ZYOZPSANOVIOIH-VLGSPTGOSA-N -2 0 524.558 5.271 50 0 KKAARL O=C([O-])c1c2ccccc2nc2c1CCC/C2=C/c1ccc(-c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)o1 ZINC000102970865 1071059094 /nfs/dbraw/zinc/05/90/94/1071059094.db2.gz OSRAPIOVMPWTRR-ZPHPHTNESA-N -2 0 538.585 5.661 50 0 KKAARL Cc1cc(-c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])c(C)c2)ccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-] ZINC000000675155 551521842 /nfs/dbraw/zinc/52/18/42/551521842.db2.gz HRFCWQXRUTXTQE-CJRSTVEYSA-N -2 0 520.626 5.629 50 0 KKAARL O=C([O-])[C@@H](Cc1cc(Br)c([O-])c(Br)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002572685 552130350 /nfs/dbraw/zinc/13/03/50/552130350.db2.gz DGAVNNURVZYVLW-OAQYLSRUSA-N -2 0 561.226 5.452 50 0 KKAARL O=C([O-])CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2[O-])ccc1OCc1ccc2c(=O)[nH]oc2c1 ZINC000003816510 552418514 /nfs/dbraw/zinc/41/85/14/552418514.db2.gz DALCQQSLNPLQFZ-UHFFFAOYSA-N -2 0 517.534 5.388 50 0 investigational KKAARL O=C([O-])c1ccccc1C(=O)Oc1ccc(Cl)cc1N(C(=O)c1cccc(I)c1)C(=O)c1ccccc1C(=O)[O-] ZINC000008385887 552991318 /nfs/dbraw/zinc/99/13/18/552991318.db2.gz JIOYYMSDHOASSU-UHFFFAOYSA-N -2 0 669.811 6.047 50 0 KKAARL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(Oc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2)cc1 ZINC000008400292 553004261 /nfs/dbraw/zinc/00/42/61/553004261.db2.gz FHIHXBGTHBFJNK-CJRSTVEYSA-N -2 0 508.571 5.138 50 0 KKAARL O=C([O-])c1c(-c2ccc(Br)cc2)csc1NC(=O)CCCCC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)[O-] ZINC000008400552 553005002 /nfs/dbraw/zinc/00/50/02/553005002.db2.gz NATJESXUJKSRQU-UHFFFAOYSA-N -2 0 706.434 8.203 50 0 KKAARL Cc1ccc(S(=O)(=O)[N-]c2nc3ccc(-c4ccc5nc([N-]S(=O)(=O)c6ccc(C)cc6)sc5c4)cc3s2)cc1 ZINC000008442273 553043197 /nfs/dbraw/zinc/04/31/97/553043197.db2.gz LXXGUEYFJHQNKY-UHFFFAOYSA-N -2 0 606.776 6.791 50 0 KKAARL COc1c(Cl)cc(Cl)cc1C(c1c([O-])c2ccccc2oc1=O)c1c([O-])c2ccccc2oc1=O ZINC000009972507 553323258 /nfs/dbraw/zinc/32/32/58/553323258.db2.gz ISPWCPKMFGJTTQ-UHFFFAOYSA-N -2 0 511.313 5.806 50 0 KKAARL CCCC[C@@H](CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OC[C@H](CC)CCCC)cc3[O-])n2)c([O-])c1 ZINC000011677901 553340202 /nfs/dbraw/zinc/34/02/02/553340202.db2.gz XVAMCHGMPYWHNL-KAYWLYCHSA-N -2 0 627.826 9.483 50 0 world KKAARL O=C([O-])/C=C/C(=O)Nc1ccc(Sc2ccc(Oc3ccc(Sc4ccc(NC(=O)/C=C/C(=O)[O-])cc4)cc3)cc2)cc1 ZINC000097958602 553856175 /nfs/dbraw/zinc/85/61/75/553856175.db2.gz FZPNFXFNOHYAEF-XPWSMXQVSA-N -2 0 612.685 6.940 50 0 KKAARL C[C@H]1Cc2c(C(=O)[O-])c3ccccc3nc2/C(=C\c2ccc(/C=C3/C[C@H](C)Cc4c(C(=O)[O-])c5ccccc5nc43)cc2)C1 ZINC000097981428 553993766 /nfs/dbraw/zinc/99/37/66/553993766.db2.gz KJTAGFPFPPXMOL-ULEABCAVSA-N -2 0 580.684 8.425 50 0 KKAARL O=C(Nc1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(Cl)c2)c1)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000097982883 554005583 /nfs/dbraw/zinc/00/55/83/554005583.db2.gz FZXOPJBNPLMRLV-UHFFFAOYSA-N -2 0 594.473 5.986 50 0 KKAARL O=C([O-])c1c(-c2ccccc2)csc1C(=O)NCCCCNC(=O)c1scc(-c2ccccc2)c1C(=O)[O-] ZINC000097984588 554017512 /nfs/dbraw/zinc/01/75/12/554017512.db2.gz SFMOWBADNATWIE-UHFFFAOYSA-N -2 0 548.642 5.480 50 0 KKAARL CCOc1cc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc(Br)c1O ZINC000098000056 554048182 /nfs/dbraw/zinc/04/81/82/554048182.db2.gz FCWNIQDAGWMEDG-UHFFFAOYSA-N -2 0 551.345 5.358 50 0 biogenic KKAARL Cc1cc(C(F)F)nc2sc3c([nH]c(=O)c(C(c4cccs4)c4c([O-])c5sc6nc(C(F)F)cc(C)c6c5[nH]c4=O)c3[O-])c21 ZINC000098045993 554134970 /nfs/dbraw/zinc/13/49/70/554134970.db2.gz XLIQRONNQHXCID-UHFFFAOYSA-N -2 0 658.680 7.734 50 0 KKAARL O=C([O-])c1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(Cl)c([O-])c(Cl)c2Oc2c(Cl)c([O-])c(Cl)cc21 ZINC000100041756 554192669 /nfs/dbraw/zinc/19/26/69/554192669.db2.gz AFBUYXUHQACBAO-UHFFFAOYSA-N -3 0 582.990 7.284 50 0 KKAARL COc1cc(C(c2c3ccccc3[nH]c2C(=O)[O-])c2c3ccccc3[nH]c2C(=O)[O-])ccc1OCc1ccccc1 ZINC000038148337 554270482 /nfs/dbraw/zinc/27/04/82/554270482.db2.gz IPGLPJYQNJEAAQ-UHFFFAOYSA-N -2 0 546.579 6.813 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000101616420 554806091 /nfs/dbraw/zinc/80/60/91/554806091.db2.gz ASHJTGSOAXDENJ-UHFFFAOYSA-N -2 0 625.512 7.792 50 0 KKAARL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(=O)c1cccc(Cl)c1 ZINC000101616367 554806162 /nfs/dbraw/zinc/80/61/62/554806162.db2.gz BUTCVZCYDQQPQJ-UHFFFAOYSA-N -2 0 621.093 7.147 50 0 KKAARL Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O)c1c(F)cccc1Cl ZINC000101984982 554863883 /nfs/dbraw/zinc/86/38/83/554863883.db2.gz VLOHJXLAYDBPJP-UHFFFAOYSA-N -2 0 603.104 7.278 50 0 KKAARL O=C([O-])c1ccc(C(=O)[O-])c(C(=O)Nc2ccc(S[C@H]3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)cc2)c1 ZINC000113480646 571439018 /nfs/dbraw/zinc/43/90/18/571439018.db2.gz DRFSVOYKQQAGPF-FQEVSTJZSA-N -2 0 559.383 5.066 50 0 KKAARL CC(C)(c1ccc(Oc2ccc(NC(=O)/C=C/C(=O)[O-])cc2)cc1)c1cccc(Oc2ccc(NC(=O)/C=C/C(=O)[O-])cc2)c1 ZINC000135672796 571448706 /nfs/dbraw/zinc/44/87/06/571448706.db2.gz PUEVCHKQIRJMRZ-FRCMOREXSA-N -2 0 606.631 6.756 50 0 KKAARL CCCCCOC1=CC[C@H](C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)C=C1 ZINC000135740121 571448905 /nfs/dbraw/zinc/44/89/05/571448905.db2.gz TWDZBNIGWDYNEY-XMMPIXPASA-N -2 0 524.665 6.885 50 0 KKAARL O=c1c(C(c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c2ccc(OCc3ccc(F)cc3)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000150406268 571479706 /nfs/dbraw/zinc/47/97/06/571479706.db2.gz HCFWEPCVEYFYMT-UHFFFAOYSA-N -2 0 684.771 9.702 50 0 KKAARL COc1ccc(CC(=O)Nc2ccc(Cc3ccc(NC(=O)Cc4ccc(OC)c(OC)c4)c(C(=O)[O-])c3)cc2C(=O)[O-])cc1OC ZINC000150410060 571482602 /nfs/dbraw/zinc/48/26/02/571482602.db2.gz MWAJIGSQIXOQOC-UHFFFAOYSA-N -2 0 642.661 5.071 50 0 KKAARL COc1cc(C(c2c(-c3ccccc3)[n-]n(-c3ccc(C)cc3)c2=O)c2c(-c3ccccc3)[n-]n(-c3ccc(C)cc3)c2=O)ccc1O ZINC000150427485 571491592 /nfs/dbraw/zinc/49/15/92/571491592.db2.gz ASFVYDDFDLEOQG-UUWRZZSWSA-N -2 0 634.736 7.902 50 0 KKAARL CCOc1cc(C(c2c(=O)n(-c3ccccc3Cl)[n-]c2-c2ccccc2)c2c(=O)n(-c3ccccc3Cl)[n-]c2-c2ccccc2)c(Cl)cc1O ZINC000150431765 571493637 /nfs/dbraw/zinc/49/36/37/571493637.db2.gz CZDHWGCUCKUAQM-XIFFEERXSA-N -2 0 724.044 9.636 50 0 KKAARL CC(C)(C)C(=O)Nc1cccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4cccc(NC(=O)C(C)(C)C)c4)c(C(=O)[O-])c3)cc2C(=O)[O-])c1 ZINC000150440108 571497891 /nfs/dbraw/zinc/49/78/91/571497891.db2.gz UBLWTAYBSLHUQQ-UHFFFAOYSA-N -2 0 692.769 7.148 50 0 KKAARL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 ZINC000150453237 571503428 /nfs/dbraw/zinc/50/34/28/571503428.db2.gz QTWNJRROMDFYMR-UHFFFAOYSA-N -2 0 656.783 8.182 50 0 KKAARL O=C1Nc2ccccc2C1(c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1 ZINC000150662478 571527772 /nfs/dbraw/zinc/52/77/72/571527772.db2.gz DSRMBUUFRKRMCQ-UHFFFAOYSA-N -2 0 632.928 6.434 50 0 KKAARL COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OC(=O)[O-])Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OC(=O)[O-])C2 ZINC000238791365 572188578 /nfs/dbraw/zinc/18/85/78/572188578.db2.gz FLQBHHPTVXNHMZ-UHFFFAOYSA-N -2 0 765.000 11.684 50 0 KKAARL Cc1ccc([C@@H]2[C@H](C(=O)[O-])[C@@H](C(=O)Nc3ccccc3)N3[C@H](c4ccc(C)cc4)[C@H](C(=O)[O-])[C@H](C(=O)Nc4ccccc4)N23)cc1 ZINC000248101319 572253655 /nfs/dbraw/zinc/25/36/55/572253655.db2.gz PHUMQVUONQQFTM-YBYHVSLFSA-N -2 0 618.690 5.048 50 0 KKAARL CC1(C)[C@@H](C(=O)Nc2ccc(Oc3ccc(NC(=O)[C@H]4CC[C@](C)(C(=O)[O-])C4(C)C)cc3)cc2)CC[C@@]1(C)C(=O)[O-] ZINC000252518030 572262380 /nfs/dbraw/zinc/26/23/80/572262380.db2.gz XQSXVXXEICFUMV-RTZFHNOTSA-N -2 0 564.679 6.410 50 0 KKAARL O=C([O-])CCC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(NC(=O)CCC(=O)[O-])cc3)n2)cc1 ZINC000103537314 1069820138 /nfs/dbraw/zinc/82/01/38/1069820138.db2.gz MHVJTQRBVRRCIX-UHFFFAOYSA-N -2 0 538.560 5.084 50 0 KKAARL C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-])N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCc1ccccc1)C(=O)[O-] ZINC000958528061 1072834113 /nfs/dbraw/zinc/83/41/13/1072834113.db2.gz SHHAIADKGUALAW-MSQADJIASA-N -2 0 632.713 5.750 50 0 KKAARL O=C([O-])/C=C/c1ccc(S(=O)(=O)Oc2ccc3ccccc3c2[C@H](NS(=O)(=O)c2ccc(/C=C\C(=O)[O-])cc2)c2ccccc2)cc1 ZINC000254484853 1072857762 /nfs/dbraw/zinc/85/77/62/1072857762.db2.gz OJXMAXLZIFRORI-ZBWJFTHTSA-N -2 0 669.733 5.871 50 0 KKAARL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000067902644 290714812 /nfs/dbraw/zinc/71/48/12/290714812.db2.gz PUOQHFWXBKTHST-DLCGLXBKSA-N -2 0 632.835 5.006 50 0 biogenic,in-vitro KKAARL O=C([O-])c1cc(Cc2ccc(NC(=O)Cc3ccccc3)c(C(=O)[O-])c2)ccc1NC(=O)Cc1ccccc1 ZINC000001832357 551711701 /nfs/dbraw/zinc/71/17/01/551711701.db2.gz VPCFUPWBBVAFRV-UHFFFAOYSA-N -2 0 522.557 5.036 50 0 KKAARL O=C([O-])c1ccc(Oc2nc(Oc3ccc(C(=O)[O-])cc3)nc(N(c3ccccc3)c3ccccc3)n2)cc1 ZINC000002308671 551808987 /nfs/dbraw/zinc/80/89/87/551808987.db2.gz WIATXSXFGSYBMQ-UHFFFAOYSA-N -2 0 520.501 6.322 50 0 KKAARL O=C([O-])c1cc(-c2ccc(NC(=O)c3cccc4ccccc43)c(C(=O)[O-])c2)ccc1NC(=O)c1cccc2ccccc21 ZINC000002820049 552197166 /nfs/dbraw/zinc/19/71/66/552197166.db2.gz YHXZKTYFZKAWHK-UHFFFAOYSA-N -2 0 580.596 7.561 50 0 KKAARL Cc1ccc(S(=O)(=O)[N-]c2ccccc2OCCOc2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000003144335 552296625 /nfs/dbraw/zinc/29/66/25/552296625.db2.gz KREDOCVQJZVGOQ-UHFFFAOYSA-N -2 0 552.674 5.363 50 0 KKAARL O=C([O-])c1cc(-c2ccccc2)nc2ccc(Cc3ccc4nc(-c5ccccc5)cc(C(=O)[O-])c4c3)cc21 ZINC000003177007 552300085 /nfs/dbraw/zinc/30/00/85/552300085.db2.gz KSWJLNNYEWSBMS-UHFFFAOYSA-N -2 0 510.549 7.104 50 0 KKAARL COc1ccc(-c2cc(=O)c3c(O)cc([O-])c(-c4cc(-c5cc(=O)c6c(O)cc([O-])cc6o5)ccc4OC)c3o2)cc1 ZINC000003197535 552303315 /nfs/dbraw/zinc/30/33/15/552303315.db2.gz HUOOMAOYXQFIDQ-UHFFFAOYSA-N -2 0 566.518 5.740 50 0 endogenous,in-man KKAARL O=C([O-])c1cc(-c2ccc(NC(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)ccc1NC(=O)c1ccc(F)cc1 ZINC000003667000 552409205 /nfs/dbraw/zinc/40/92/05/552409205.db2.gz SPAPFYBBIPELTM-UHFFFAOYSA-N -2 0 516.456 5.533 50 0 KKAARL Cc1ccc(S(=O)(=O)[N-]c2ccccc2OCCCCOc2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000003991724 552424873 /nfs/dbraw/zinc/42/48/73/552424873.db2.gz DNGOPMISAIFSOT-UHFFFAOYSA-N -2 0 580.728 6.143 50 0 KKAARL Cc1cc(-c2ccc(NN=C3C=Cc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4C3=O)c(C)c2)ccc1NN=C1C=Cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2C1=O ZINC000008036014 552984043 /nfs/dbraw/zinc/98/40/43/552984043.db2.gz COXVTLYNGOIATD-UHFFFAOYSA-N -4 0 872.894 6.670 50 0 KKAARL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000008384946 552990297 /nfs/dbraw/zinc/99/02/97/552990297.db2.gz HXXMPHSEIBZMMN-UHFFFAOYSA-N -2 0 614.702 7.193 50 0 KKAARL CCCCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000008397780 552997411 /nfs/dbraw/zinc/99/74/11/552997411.db2.gz MTLLSPPNVQNKLA-UHFFFAOYSA-N -2 0 508.622 6.445 50 0 KKAARL Cc1cc(-c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])c(C)c2)ccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000008400290 553004162 /nfs/dbraw/zinc/00/41/62/553004162.db2.gz HRFCWQXRUTXTQE-LWSSLDFYSA-N -2 0 520.626 5.629 50 0 KKAARL O=S(=O)([N-]c1cccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c1)c1cc(Cl)ccc1Cl ZINC000008431982 553024675 /nfs/dbraw/zinc/02/46/75/553024675.db2.gz QTLGEPDUYDDQTN-UHFFFAOYSA-N -2 0 526.250 5.902 50 0 KKAARL O=S(=O)([N-]c1ccc(Oc2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1)c1cc(Cl)ccc1Cl ZINC000008432743 553027128 /nfs/dbraw/zinc/02/71/28/553027128.db2.gz LECLODWZNCMTBK-UHFFFAOYSA-N -2 0 618.347 7.694 50 0 KKAARL O=C(Nc1cc(Cl)ccc1Cl)c1cc([N-]S(=O)(=O)c2cccs2)cc([N-]S(=O)(=O)c2cccs2)c1 ZINC000008576294 553078248 /nfs/dbraw/zinc/07/82/48/553078248.db2.gz TYWMJSYSKABWGO-UHFFFAOYSA-N -2 0 588.541 5.970 50 0 KKAARL Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3c(C)c(C)cc(C)c3C)cc2)c1C ZINC000008576262 553078359 /nfs/dbraw/zinc/07/83/59/553078359.db2.gz RGMNNMUETMZPOJ-UHFFFAOYSA-N -2 0 582.704 5.379 50 0 KKAARL CCOc1cc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)ccc1OC(C)C ZINC000009972775 553323315 /nfs/dbraw/zinc/32/33/15/553323315.db2.gz RJSAQZOCXYZEOT-UHFFFAOYSA-N -2 0 514.530 5.677 50 0 KKAARL CCOc1ccc2ccccc2c1C(c1c([O-])c2ccccc2oc1=O)c1c([O-])c2ccccc2oc1=O ZINC000012661473 553412098 /nfs/dbraw/zinc/41/20/98/553412098.db2.gz VTEIKRREEJMSAO-UHFFFAOYSA-N -2 0 506.510 6.043 50 0 biogenic KKAARL COc1ccc(Br)cc1C(c1c([O-])c2ccccc2oc1=O)c1c([O-])c2ccccc2oc1=O ZINC000070673196 553603382 /nfs/dbraw/zinc/60/33/82/553603382.db2.gz HRNGVIXZEVNYFG-UHFFFAOYSA-N -2 0 521.319 5.262 50 0 biogenic KKAARL O=S(=O)([O-])Oc1c2cc(Br)cc(Br)c2[nH]c1-c1[nH]c2c(cc(Br)cc2Br)c1OS(=O)(=O)[O-] ZINC000095100253 553698226 /nfs/dbraw/zinc/69/82/26/553698226.db2.gz LAUNVCIBHRGUPM-UHFFFAOYSA-N -2 0 739.996 5.729 50 0 KKAARL O=C([O-])c1ccc(C(=O)c2ccc3c(c2)C(=O)N(C24CC5CC(C2)CC(N2C(=O)c6ccc(C(=O)c7ccc(C(=O)[O-])cc7)cc6C2=O)(C5)C4)C3=O)cc1 ZINC000033353312 553924534 /nfs/dbraw/zinc/92/45/34/553924534.db2.gz UTRXAFHTATZQAA-UHFFFAOYSA-N -2 0 722.706 5.529 50 0 KKAARL CC(C)(C)c1cc(SC(C)(C)Sc2cc(C(C)(C)C)c(OC(=O)CCC(=O)[O-])c(C(C)(C)C)c2)cc(C(C)(C)C)c1OC(=O)CCC(=O)[O-] ZINC000026570695 561798030 /nfs/dbraw/zinc/79/80/30/561798030.db2.gz GDMOONAMTVOJQU-UHFFFAOYSA-N -2 0 717.003 10.038 50 0 KKAARL COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(CC(=O)OC)[n-]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000100430195 554390893 /nfs/dbraw/zinc/39/08/93/554390893.db2.gz ITQDRGGZENOMGU-UHFFFAOYSA-N -2 0 621.477 5.387 50 0 KKAARL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1Cl ZINC000100499767 554405179 /nfs/dbraw/zinc/40/51/79/554405179.db2.gz AXBYLMLWDGHBKK-ILBGXUMGSA-N -2 0 539.850 7.017 50 0 KKAARL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1Cl ZINC000100499760 554405203 /nfs/dbraw/zinc/40/52/03/554405203.db2.gz AXBYLMLWDGHBKK-ZCYQVOJMSA-N -2 0 539.850 7.017 50 0 KKAARL CCOC(=O)c1[nH]c(-c2ccc(-c3[nH]c(C(=O)OCC)c(C)c3C(=O)OCC)s2)c(C(=O)OCC)c1C ZINC000100661288 554438848 /nfs/dbraw/zinc/43/88/48/554438848.db2.gz DSWPCPUIJMMKAM-UHFFFAOYSA-N -2 0 530.599 5.062 50 0 KKAARL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OCc1ccc(C)cc1 ZINC000101461034 554778475 /nfs/dbraw/zinc/77/84/75/554778475.db2.gz PSMGSWCJZMXIOW-UHFFFAOYSA-N -2 0 586.692 7.162 50 0 KKAARL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1ccccc1Cl ZINC000101534519 554795417 /nfs/dbraw/zinc/79/54/17/554795417.db2.gz DEWHZKYFQSFFFT-ILBGXUMGSA-N -2 0 506.940 5.989 50 0 KKAARL O=c1sc2ccccc2c([O-])c1C(c1ccc(Br)cc1)c1c([O-])c2ccccc2sc1=O ZINC000101880376 554845925 /nfs/dbraw/zinc/84/59/25/554845925.db2.gz UDTHYJVZPNLPMM-UHFFFAOYSA-N -2 0 523.429 6.190 50 0 KKAARL CCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)c(OCC)c1 ZINC000101979006 554863413 /nfs/dbraw/zinc/86/34/13/554863413.db2.gz AIRZTIOZDCBKIA-UHFFFAOYSA-N -2 0 524.621 6.064 50 0 KKAARL COc1cc(Cl)c(C(c2c(C)[n-]n(-c3ccc(F)cc3)c2=O)c2c(C)[n-]n(-c3ccc(F)cc3)c2=O)cc1OC ZINC000102754554 555046334 /nfs/dbraw/zinc/04/63/34/555046334.db2.gz XUHMZHWVWXAJTL-MHZLTWQESA-N -2 0 566.992 5.803 50 0 KKAARL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C(=O)OCC)[n-]n(-c2ccccc2)c1=O)c1ccc(C(F)(F)F)cc1 ZINC000102935657 555163200 /nfs/dbraw/zinc/16/32/00/555163200.db2.gz IHEHBLSDMOWERR-UHFFFAOYSA-N -2 0 620.584 6.022 50 0 KKAARL CCCC[C@@]1(OC(=O)CCC(=O)[O-])CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)[O-])O2)O[C@H]1/C=C/C(C)=C/C(=O)[O-] ZINC000169320508 562856419 /nfs/dbraw/zinc/85/64/19/562856419.db2.gz ZESGNAJSBDILTB-OXVOKJAASA-N -3 0 660.801 6.131 50 0 investigational KKAARL COc1cc(/C=C2/CC(C(C)(C)C)C/C(=C/c3ccc(OCC(=O)[O-])c(OC)c3)C2=O)ccc1OCC(=O)[O-] ZINC000106351330 571412164 /nfs/dbraw/zinc/41/21/64/571412164.db2.gz URVNYTCPFUASRZ-JTMCVSSMSA-N -2 0 538.593 5.123 50 0 KKAARL Cc1ccc(C(=O)N(C[C@@H](OC(=O)c2ccccc2C(=O)[O-])c2ccccc2)C(=O)c2ccccc2C(=O)[O-])cc1 ZINC000135773342 571448829 /nfs/dbraw/zinc/44/88/29/571448829.db2.gz WHRHEUCJTJJYSL-HHHXNRCGSA-N -2 0 551.551 5.272 50 0 KKAARL O=C([O-])[C@@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000150339620 571457530 /nfs/dbraw/zinc/45/75/30/571457530.db2.gz IKNWCIROCRMKAY-OAQYLSRUSA-N -2 0 655.226 5.136 50 0 KKAARL O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(-c3cc(-c4ccccc4)nc(-c4ccc(N5C(=O)c6ccc(C(=O)[O-])cc6C5=O)cc4)n3)cc1)C2=O ZINC000150410490 571482920 /nfs/dbraw/zinc/48/29/20/571482920.db2.gz SQRWNOWVYAXWPL-UHFFFAOYSA-N -2 0 686.636 6.475 50 0 KKAARL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000150436611 571496235 /nfs/dbraw/zinc/49/62/35/571496235.db2.gz PPGNONMEQRMMFH-UHFFFAOYSA-N -2 0 655.538 7.801 50 0 KKAARL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 ZINC000150436362 571496268 /nfs/dbraw/zinc/49/62/68/571496268.db2.gz XZMFIUONDMQNNF-UHFFFAOYSA-N -2 0 655.538 7.801 50 0 KKAARL O=C(c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)s1)N1CCCN(C(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000150480434 571512122 /nfs/dbraw/zinc/51/21/22/571512122.db2.gz LYTXACIBCDPRLW-UHFFFAOYSA-N -2 0 699.685 5.706 50 0 KKAARL Cc1[n-]n(-c2cccc(Br)c2)c(=O)c1C(c1c(C)[n-]n(-c2cccc(Br)c2)c1=O)c1ccccc1OCC(=O)[O-] ZINC000150523371 571520317 /nfs/dbraw/zinc/52/03/17/571520317.db2.gz BCCFANZPQRIPNZ-HHHXNRCGSA-N -3 0 668.342 5.842 50 0 KKAARL C=Cc1c(C)c2cc3nc(c(CC(=O)NCCCCCC(=O)[O-])c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]3C ZINC000150656119 571526767 /nfs/dbraw/zinc/52/67/67/571526767.db2.gz GGRVPWFNRZEHGG-NVQXNPDNSA-N -3 0 709.844 7.477 50 0 KKAARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000245253785 572221458 /nfs/dbraw/zinc/22/14/58/572221458.db2.gz QAOLENUWZVRXDD-LNWKWYTESA-N -2 0 505.405 6.155 50 0 KKAARL O=C([O-])c1ccccc1-c1ccc([C@H](CC(=O)N2CCCCC2)c2c([O-])cc(O)c3c(=O)cc(-c4ccccc4)oc32)o1 ZINC000253407464 572286549 /nfs/dbraw/zinc/28/65/49/572286549.db2.gz JXBHEWYBCZYDAL-QHCPKHFHSA-N -2 0 579.605 6.364 50 0 KKAARL O=C([O-])c1ccccc1C(=O)Nc1ccc(Oc2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)cc1 ZINC000952992278 1071298412 /nfs/dbraw/zinc/29/84/12/1071298412.db2.gz CYZNXFZXBWKHLX-VWNXMTODSA-N -2 0 502.523 5.259 50 0 KKAARL O=C([O-])/C=C/c1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2c(OS(=O)(=O)c3ccc(/C=C\C(=O)[O-])cc3)ccc3ccccc32)cc1 ZINC000254484852 1072857917 /nfs/dbraw/zinc/85/79/17/1072857917.db2.gz OJXMAXLZIFRORI-VDIQVTPJSA-N -2 0 669.733 5.871 50 0 KKAARL COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000254522113 1072862232 /nfs/dbraw/zinc/86/22/32/1072862232.db2.gz UOWLZBOKOLFDKY-UHFFFAOYSA-N -2 0 600.245 5.081 50 0 KKAARL CC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)Nc4ccc(C(C)=O)cc4)ccc2-3)cc1 ZINC000000843841 551547712 /nfs/dbraw/zinc/54/77/12/551547712.db2.gz VYNQIZKZMQXNHG-UHFFFAOYSA-N -2 0 560.653 5.265 50 0 KKAARL O=C([O-])c1cc(Br)ccc1NC(=O)c1cccc(C(=O)Nc2ccc(Br)cc2C(=O)[O-])c1 ZINC000001234976 551629678 /nfs/dbraw/zinc/62/96/78/551629678.db2.gz IVTXHKFFXZJTSW-UHFFFAOYSA-N -2 0 562.170 5.113 50 0 KKAARL O=S(=O)([O-])c1cccc2c(-c3ccc(Nc4ccccc4)c4c3cccc4S(=O)(=O)[O-])ccc(Nc3ccccc3)c21 ZINC000002539418 552128089 /nfs/dbraw/zinc/12/80/89/552128089.db2.gz SBYQPEKNMQWJQO-UHFFFAOYSA-N -2 0 596.686 7.641 50 0 in-vitro KKAARL Cc1cc(Cl)cc2sc(-c3sc4cc(Cl)cc(C)c4c3OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c21 ZINC000003122983 552291132 /nfs/dbraw/zinc/29/11/32/552291132.db2.gz KEEYROYGYFYMHV-UHFFFAOYSA-N -2 0 555.460 6.070 50 0 KKAARL O=C([O-])c1cc(C(=O)[O-])c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)[O-] ZINC000003990058 552424876 /nfs/dbraw/zinc/42/48/76/552424876.db2.gz VQGBOYBIENNKMI-LJAQVGFWSA-N -3 0 565.578 6.294 50 0 in-vivo KKAARL COc1ccc(C(c2c(C)[n-]n(-c3nc(-c4ccccc4O)cs3)c2=O)c2c(C)[n-]n(-c3nc(-c4ccccc4O)cs3)c2=O)cc1 ZINC000004180063 552446671 /nfs/dbraw/zinc/44/66/71/552446671.db2.gz DKOYVTHVJRXLFL-UHFFFAOYSA-N -2 0 664.769 6.933 50 0 KKAARL COc1cc(/C=C2\CC(C(C)(C)C)C/C(=C/c3ccc(OCC(=O)[O-])c(OC)c3)C2=O)ccc1OCC(=O)[O-] ZINC000004418231 552459841 /nfs/dbraw/zinc/45/98/41/552459841.db2.gz URVNYTCPFUASRZ-NGHQTVFFSA-N -2 0 538.593 5.123 50 0 KKAARL Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)CCCCC(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cc(C)cc4C)cc3)cc2)c(C)c1 ZINC000008399490 553001379 /nfs/dbraw/zinc/00/13/79/553001379.db2.gz LDYSHADPUVBQCG-UHFFFAOYSA-N -2 0 690.888 7.276 50 0 KKAARL O=C([O-])CCC(=O)Nc1ccc(C2(c3ccc(NC(=O)CCC(=O)[O-])cc3)c3ccccc3-c3ccccc32)cc1 ZINC000097940302 553764367 /nfs/dbraw/zinc/76/43/67/553764367.db2.gz OBPAJDYPEPQUMR-UHFFFAOYSA-N -2 0 548.595 5.656 50 0 KKAARL O=C([O-])c1ccccc1N1C(=O)c2ccc(Oc3ccc(Oc4ccc5c(c4)C(=O)N(c4ccccc4C(=O)[O-])C5=O)cc3)cc2C1=O ZINC000033353301 553924337 /nfs/dbraw/zinc/92/43/37/553924337.db2.gz SZMFIEQUVKYJPZ-UHFFFAOYSA-N -2 0 640.560 6.269 50 0 KKAARL CC(C)(C)[C@H]1Cc2c(C(=O)[O-])c3ccccc3nc2/C(=C\c2cccc(/C=C3/C[C@H](C(C)(C)C)Cc4c(C(=O)[O-])c5ccccc5nc43)c2)C1 ZINC000097981434 553993756 /nfs/dbraw/zinc/99/37/56/553993756.db2.gz KIYLQLJICUNAHM-OWKPYCCUSA-N -2 0 664.846 10.478 50 0 KKAARL O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(-c3cc(-c4ccc(N5C(=O)c6ccc(C(=O)[O-])cc6C5=O)cc4)nc(-c4ccccc4)n3)cc1)C2=O ZINC000097994394 554031508 /nfs/dbraw/zinc/03/15/08/554031508.db2.gz STNJISDUGGEDJS-UHFFFAOYSA-N -2 0 686.636 6.475 50 0 KKAARL O=C([O-])c1ccc(Cl)cc1NC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)[O-])cc2)cc1 ZINC000098023011 554120012 /nfs/dbraw/zinc/12/00/12/554120012.db2.gz GKOSNPXVDHQJSK-UHFFFAOYSA-N -2 0 565.365 6.687 50 0 KKAARL COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1CSc1ccccn1 ZINC000059824046 554431441 /nfs/dbraw/zinc/43/14/41/554431441.db2.gz WCCSUIISFHLOBT-UHFFFAOYSA-N -2 0 565.603 6.187 50 0 KKAARL COc1ccc(C(=O)C(=C([O-])c2ccc(OC)cc2)C(C(=O)c2ccc(OC)cc2)=C([O-])c2ccc(OC)cc2)cc1 ZINC000100698243 554451379 /nfs/dbraw/zinc/45/13/79/554451379.db2.gz FJHNOZQOSCEGNB-UHFFFAOYSA-N -2 0 566.606 5.785 50 0 KKAARL CCCCOc1cccc([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)[N-]c2cccc(OCCCC)c2)c1 ZINC000100984814 554548213 /nfs/dbraw/zinc/54/82/13/554548213.db2.gz XODXVCMYQYXBTC-UHFFFAOYSA-N -2 0 582.744 6.799 50 0 KKAARL O=C([O-])c1ccc(-c2cc(-c3ccc(C(=O)[O-])cc3)c(-c3ccc(C(=O)[O-])cc3)cc2-c2ccc(C(=O)[O-])cc2)cc1 ZINC000101234499 554690039 /nfs/dbraw/zinc/69/00/39/554690039.db2.gz SRTQKANXPMBQCX-UHFFFAOYSA-N -4 0 558.542 7.147 50 0 KKAARL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1ccccc1Cl ZINC000101534505 554795476 /nfs/dbraw/zinc/79/54/76/554795476.db2.gz DEWHZKYFQSFFFT-ZCYQVOJMSA-N -2 0 506.940 5.989 50 0 KKAARL CCOc1cc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)ccc1OCc1ccccc1Cl ZINC000102408446 554922799 /nfs/dbraw/zinc/92/27/99/554922799.db2.gz CRBFHYBXDLAHPG-UHFFFAOYSA-N -2 0 597.019 7.122 50 0 KKAARL O=C([O-])c1c2ccccc2nc2c1CCC/C2=C\c1cccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)[O-])c1 ZINC000102970883 555181415 /nfs/dbraw/zinc/18/14/15/555181415.db2.gz FSZSCPSWUJNPNM-BLVCXSLXSA-N -2 0 552.630 7.933 50 0 KKAARL Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Br)cc2)c1=O)c1cccc(O)c1 ZINC000102974872 555184703 /nfs/dbraw/zinc/18/47/03/555184703.db2.gz XVVLDQBZPZZEGV-ZEQRLZLVSA-N -2 0 610.306 6.079 50 0 KKAARL Cc1ccc(C(=O)N(C[C@H](OC(=O)c2ccccc2C(=O)[O-])c2ccccc2)C(=O)c2ccccc2C(=O)[O-])cc1 ZINC000135773304 571448904 /nfs/dbraw/zinc/44/89/04/571448904.db2.gz WHRHEUCJTJJYSL-MHZLTWQESA-N -2 0 551.551 5.272 50 0 KKAARL O=C([O-])[C@@H](CCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000150351039 571462194 /nfs/dbraw/zinc/46/21/94/571462194.db2.gz HTUWSGAPOVGKGH-SAIUNTKASA-N -2 0 666.752 6.094 50 0 KKAARL CCN(CC)c1ccc(C(c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000150390349 571472656 /nfs/dbraw/zinc/47/26/56/571472656.db2.gz QCBZABMTJGYZKY-RPWUZVMVSA-N -2 0 729.732 8.376 50 0 KKAARL O=C([O-])c1ccc(Oc2ccc(-c3cc(-c4ccc(Oc5ccc(C(=O)[O-])c(C(=O)[O-])c5)cc4)nc(-c4ccccc4)n3)cc2)cc1C(=O)[O-] ZINC000150410037 571482330 /nfs/dbraw/zinc/48/23/30/571482330.db2.gz PTAKXVZNZAFFHJ-UHFFFAOYSA-N -4 0 668.614 7.855 50 0 KKAARL Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)[N-]c4cccc(Cl)c4)c(Cl)cc3Cl)cc2)c1C ZINC000150421898 571487895 /nfs/dbraw/zinc/48/78/95/571487895.db2.gz FNCSNXFXOLELSC-UHFFFAOYSA-N -2 0 629.931 6.106 50 0 KKAARL C=Cc1c(C)c2cc3nc(c(CC(=O)N[C@H](CCCC[NH3+])C(=O)[O-])c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)[O-])c(CCC(=O)[O-])c3C ZINC000150656139 571526825 /nfs/dbraw/zinc/52/68/25/571526825.db2.gz IETPFVLDECZMHT-HHHXNRCGSA-N -2 0 722.843 6.265 50 0 KKAARL CCOC(=O)c1csc(-n2[n-]c(C(F)(F)F)c(C(c3c(=O)n(-c4nc(C(=O)OCC)cs4)[n-]c3C(F)(F)F)c3ccccc3OC)c2=O)n1 ZINC000150667703 571528786 /nfs/dbraw/zinc/52/87/86/571528786.db2.gz MWFASGNFSOKPHV-UHFFFAOYSA-N -2 0 732.641 5.137 50 0 KKAARL CC(C)(C)[C@H]1Cc2c(C(=O)[O-])c3ccccc3nc2/C(=C/c2cccc(/C=C3\C[C@H](C(C)(C)C)Cc4c(C(=O)[O-])c5ccccc5nc43)c2)C1 ZINC000161284791 571531022 /nfs/dbraw/zinc/53/10/22/571531022.db2.gz KIYLQLJICUNAHM-WYWITIKESA-N -2 0 664.846 10.478 50 0 KKAARL COc1ccc(N(C(=O)c2cccc(C(=O)N(C(=O)c3ccccc3C(=O)[O-])c3ccc(OC)cc3)c2)C(=O)c2ccccc2C(=O)[O-])cc1 ZINC000160828152 571531027 /nfs/dbraw/zinc/53/10/27/571531027.db2.gz AUMVVGIZCCDBCN-UHFFFAOYSA-N -2 0 672.646 6.075 50 0 KKAARL Cc1ccc(S(=O)(=O)[N-]c2nc(-c3cc(-c4ccc(Cl)cc4Cl)nc([N-]S(=O)(=O)c4ccc(C)cc4)n3)cc(-c3ccc(Cl)cc3Cl)n2)cc1 ZINC000198713933 571568631 /nfs/dbraw/zinc/56/86/31/571568631.db2.gz NCKATJRVGUBMSV-UHFFFAOYSA-N -2 0 786.550 9.100 50 0 KKAARL CC(C)(C)[C@H](/C=C\c1ccc(Cl)cc1Cl)/N=C1\N=C(SCC(=O)[O-])N(c2cccc(C(=O)[O-])c2)C12CCCCC2 ZINC000208846551 571575252 /nfs/dbraw/zinc/57/52/52/571575252.db2.gz SEFQVYPZDVGRGX-FHSGVAAHSA-N -2 0 602.584 7.915 50 0 KKAARL