smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)[C@H](N=Nc1cc(S(=O)(=O)[O-])c(-c2cc(C)c(N=N[C@@H](C(C)=O)C(=O)Nc3ccccc3)cc2S(=O)(=O)[O-])cc1C)C(=O)Nc1ccccc1 ZINC000095832025 1069688336 /nfs/dbraw/zinc/68/83/36/1069688336.db2.gz ZXMBRABNRTUDRI-KUTFMJOUSA-N -2 0 748.796 5.824 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2ccc(C(=O)OC(C)C)cc2)o1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423067 1069717515 /nfs/dbraw/zinc/71/75/15/1069717515.db2.gz VQQJJHOJIIDOTQ-UHFFFAOYSA-N -2 0 588.664 7.091 40 0 KKABRL CC(=O)c1ccc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[n-]n(-c4ccccc4)c3=O)o2)cc1 ZINC000108423134 1069718639 /nfs/dbraw/zinc/71/86/39/1069718639.db2.gz GPHOGJKTQGPHFB-UHFFFAOYSA-N -2 0 544.611 6.729 40 0 KKABRL CCOc1ccc2ccccc2c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423336 1069720044 /nfs/dbraw/zinc/72/00/44/1069720044.db2.gz QWKNFHSJVNPSJA-UHFFFAOYSA-N -2 0 530.628 6.818 40 0 KKABRL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OCCc1ccccc1 ZINC000108423309 1069720124 /nfs/dbraw/zinc/72/01/24/1069720124.db2.gz PCLWVLCIEZAFMK-UHFFFAOYSA-N -2 0 586.692 6.896 40 0 KKABRL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc(Br)c1O ZINC000108423416 1069721337 /nfs/dbraw/zinc/72/13/37/1069721337.db2.gz BMDPULQMHMDAJO-UHFFFAOYSA-N -2 0 575.463 6.133 40 0 KKABRL O=C([O-])c1cc2c(O)c(c1)Cc1cc(Cl)cc(c1O)Cc1cc(C(=O)[O-])cc(c1O)Cc1cc(Cl)cc(c1O)C2 ZINC000409422066 1069814244 /nfs/dbraw/zinc/81/42/44/1069814244.db2.gz PSUCMSCBPJLLMF-UHFFFAOYSA-N -2 0 581.404 5.889 40 0 KKABRL Cc1ccc(COc2c(Br)cc(C(c3c([O-])n(C)c(=S)n(C)c3=O)c3c([O-])n(C)c(=S)n(C)c3=O)cc2Br)cc1 ZINC000409064478 1070480237 /nfs/dbraw/zinc/48/02/37/1070480237.db2.gz CXKMVKBAAWMTID-UHFFFAOYSA-N -2 0 710.470 5.224 40 0 KKABRL CCCCCO[C@H]1C=CC=C[C@@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408737136 1070951155 /nfs/dbraw/zinc/95/11/55/1070951155.db2.gz KUNYLSCIUKBRKB-SVBPBHIXSA-N -2 0 524.665 6.536 40 0 KKABRL CCCCO[C@H]1C=CC=C[C@@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408736886 1070951301 /nfs/dbraw/zinc/95/13/01/1070951301.db2.gz BMUKYULUWDZTLS-UIOOFZCWSA-N -2 0 510.638 6.145 40 0 KKABRL CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000409084164 1072191325 /nfs/dbraw/zinc/19/13/25/1072191325.db2.gz BSIMZIDTDQMCCE-UHFFFAOYSA-N -2 0 651.594 5.096 40 0 KKABRL COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000409104723 1072353893 /nfs/dbraw/zinc/35/38/93/1072353893.db2.gz HQAVDFJDZCFWMM-UHFFFAOYSA-N -2 0 672.012 5.359 40 0 KKABRL COC(=O)COc1ccc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409374180 1072639200 /nfs/dbraw/zinc/63/92/00/1072639200.db2.gz YGIKSUOCGQOEBP-UHFFFAOYSA-N -2 0 524.577 5.227 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Cl)c1O ZINC000409372031 1072647810 /nfs/dbraw/zinc/64/78/10/1072647810.db2.gz KXQCNBJCIKPTHG-UHFFFAOYSA-N -2 0 516.985 6.043 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000409370696 1072652900 /nfs/dbraw/zinc/65/29/00/1072652900.db2.gz DHWQCYWORZNIDG-UHFFFAOYSA-N -2 0 621.137 8.306 40 0 KKABRL Cc1ccc(Cn2cc(C(c3c(=O)[nH][n-]c3-c3ccc(C)cc3)c3c(=O)[nH][n-]c3-c3ccc(C)cc3)c3ccccc32)cc1 ZINC000409369604 1072657431 /nfs/dbraw/zinc/65/74/31/1072657431.db2.gz QWCHDAWOGLSNLC-UHFFFAOYSA-N -2 0 579.704 7.986 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(I)c1OC ZINC000409369590 1072657516 /nfs/dbraw/zinc/65/75/16/1072657516.db2.gz QEXPCYHIGATSHZ-UHFFFAOYSA-N -2 0 622.463 6.297 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2cn(Cc3ccc(I)cc3)c3ccccc23)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409369645 1072658029 /nfs/dbraw/zinc/65/80/29/1072658029.db2.gz UKRFMEIBJKRSBL-UHFFFAOYSA-N -2 0 691.573 8.283 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)ccc1OCc1ccc(Br)cc1 ZINC000409369576 1072658523 /nfs/dbraw/zinc/65/85/23/1072658523.db2.gz POKAEMPPSFHSCH-UHFFFAOYSA-N -2 0 665.588 8.415 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(I)c1OCc1ccccc1Cl ZINC000409369187 1072659798 /nfs/dbraw/zinc/65/97/98/1072659798.db2.gz HDFNFNGMHWBORD-UHFFFAOYSA-N -2 0 747.033 8.911 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000409369011 1072660332 /nfs/dbraw/zinc/66/03/32/1072660332.db2.gz XBMGGQGJXGQPGC-UHFFFAOYSA-N -2 0 641.555 8.569 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000409368440 1072664308 /nfs/dbraw/zinc/66/43/08/1072664308.db2.gz VUPRSIOAGUEVAT-UHFFFAOYSA-N -2 0 607.110 7.916 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000409368041 1072666530 /nfs/dbraw/zinc/66/65/30/1072666530.db2.gz QMCGLEVZYGDNPY-UHFFFAOYSA-N -2 0 781.478 9.564 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccccc2OCc2cccc(Cl)c2)cc1 ZINC000409368070 1072667201 /nfs/dbraw/zinc/66/72/01/1072667201.db2.gz MQXBPWOTFDXYBW-UHFFFAOYSA-N -2 0 577.084 7.907 40 0 KKABRL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)ccc2Cl)cc1C ZINC000409410244 1072805864 /nfs/dbraw/zinc/80/58/64/1072805864.db2.gz LRMHMLJTLGYETE-UHFFFAOYSA-N -2 0 577.109 5.267 40 0 KKABRL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000409409433 1072811573 /nfs/dbraw/zinc/81/15/73/1072811573.db2.gz OYGQAYQTMKHAJN-UHFFFAOYSA-N -2 0 565.673 5.166 40 0 KKABRL C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)[O-])CC[C@@]5(C(=O)[O-])[C@]4(C)CC[C@@H]3C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253389593 1072836008 /nfs/dbraw/zinc/83/60/08/1072836008.db2.gz SBEFEKWSETYQKS-RBQLAMAKSA-N -2 0 632.835 5.150 40 0 biogenic,in-vitro KKABRL 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 ZINC000067902642 290714819 /nfs/dbraw/zinc/71/48/19/290714819.db2.gz PUOQHFWXBKTHST-DJCBFLMSSA-N -2 0 632.835 5.006 40 0 biogenic,in-vitro KKABRL O=C([O-])c1ccccc1C(c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1 ZINC000004792188 552485016 /nfs/dbraw/zinc/48/50/16/552485016.db2.gz SACPOXDCLJOPIM-UHFFFAOYSA-N -3 0 635.928 7.026 40 0 KKABRL O=C([O-])c1ccc2c(c1C(=O)[O-])C(=O)OC2(c1ccc(O)c(-c2ccccc2)c1)c1ccc(O)c(-c2ccccc2)c1 ZINC000005049601 552493058 /nfs/dbraw/zinc/49/30/58/552493058.db2.gz ISDWXABXRAJTNP-UHFFFAOYSA-N -2 0 558.542 6.291 40 0 KKABRL O=C([O-])c1cc(NC(=O)c2cc(SC(Cl)(Cl)Cl)c3ccccc3c2[O-])cc(C(=O)[O-])c1 ZINC000016525376 553566988 /nfs/dbraw/zinc/56/69/88/553566988.db2.gz YYUQMPVPIDQAQK-UHFFFAOYSA-N -3 0 500.743 5.614 40 0 KKABRL O=C([O-])c1cc(NC(=O)c2cc(Sc3nc4ccccc4o3)c3ccccc3c2[O-])cc(C(=O)[O-])c1 ZINC000016525383 553567179 /nfs/dbraw/zinc/56/71/79/553567179.db2.gz XWHKLHFJNIJJLZ-UHFFFAOYSA-N -3 0 500.488 5.487 40 0 KKABRL CC1(C)c2cc(S(=O)(=O)[O-])ccc2[N+](CCCCCC(=O)[O-])=C1/C=C/C=C/C=C1/N(CCCCCC(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C ZINC000072131071 553642278 /nfs/dbraw/zinc/64/22/78/553642278.db2.gz KCJWQEQRJODNIT-UHFFFAOYSA-O -3 0 743.921 6.640 40 0 in-vitro KKABRL CC(C)=CCC[C@@]1(C)Oc2cc3c(c4occ(c42)[C@H]1CCC(C)=O)CN([C@@H](CCC(=O)[O-])C(=O)[O-])C3=O ZINC000035270965 554042863 /nfs/dbraw/zinc/04/28/63/554042863.db2.gz BACVPQIMRFXZOM-PHVLTXCSSA-N -2 0 511.571 5.057 40 0 biogenic,in-vitro KKABRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O ZINC000038139693 554261101 /nfs/dbraw/zinc/26/11/01/554261101.db2.gz UIEGOKVPCRANSU-LCCJWBHOSA-N -2 0 502.692 5.269 40 0 biogenic,in-vitro KKABRL O=c1[nH]c2c(cccc2-c2ccccc2)c([O-])c1[C@@H](c1ccc(F)cc1)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000100249979 554262040 /nfs/dbraw/zinc/26/20/40/554262040.db2.gz BFWHDZSPQLUGPV-SSEXGKCCSA-N -2 0 580.615 7.230 40 0 biogenic,in-vitro KKABRL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2C)c1=O)c1ccc(Cl)cc1Cl ZINC000100931085 554527603 /nfs/dbraw/zinc/52/76/03/554527603.db2.gz TYRAZIYVFCEZQR-VSGBNLITSA-N -2 0 561.513 7.388 40 0 KKABRL CC(=C\C(=O)[O-])/C=C(\C)C[C@H](C)CCCC[C@H](OC(=O)[C@H](CO)[C@@H](O)CCCC[C@H](C)C/C(C)=C/C(C)=C/C(=O)[O-])[C@@H](CO)C(=O)[O-] ZINC000067910190 554536047 /nfs/dbraw/zinc/53/60/47/554536047.db2.gz DQBXBQIOPVLJEV-TVCYZALJSA-N -3 0 666.849 5.688 40 0 biogenic,in-vitro KKABRL CC(=C\C(=O)[O-])/C=C(\C)C[C@H](C)CCCC[C@@H](O)[C@@H](CO)C(=O)O[C@@H](CCCC[C@@H](C)C/C(C)=C/C(C)=C/C(=O)[O-])[C@@H](CO)C(=O)[O-] ZINC000067910202 554536059 /nfs/dbraw/zinc/53/60/59/554536059.db2.gz DQBXBQIOPVLJEV-DAPMHQMQSA-N -3 0 666.849 5.688 40 0 biogenic,in-vitro KKABRL O=C([O-])CCCCCCCCCCNC(=O)CCCCCCCCC(=O)NCCCCCCCCCCC(=O)[O-] ZINC000100955038 554539034 /nfs/dbraw/zinc/53/90/34/554539034.db2.gz IACDANSLYJGPJQ-UHFFFAOYSA-N -2 0 568.840 7.531 40 0 KKABRL Cc1cc(Cl)c(Cl)cc1S(=O)(=O)[N-]c1cccc([N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2C)n1 ZINC000101454127 554776254 /nfs/dbraw/zinc/77/62/54/554776254.db2.gz GAZQOYMTSOIRKY-UHFFFAOYSA-N -2 0 555.292 5.914 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1OCC(=O)Nc1ccccc1 ZINC000101572107 554798135 /nfs/dbraw/zinc/79/81/35/554798135.db2.gz YAQLPYIVASWZRC-MGBGTMOVSA-N -2 0 585.664 5.871 40 0 KKABRL Cc1ccc(-n2[n-]c(-c3ccccc3)c(C(c3ccco3)c3c(-c4ccccc4)[n-]n(-c4ccc(C)cc4)c3=O)c2=O)cc1 ZINC000101620262 554808788 /nfs/dbraw/zinc/80/87/88/554808788.db2.gz LBJBFNQPBLWWFG-HKBQPEDESA-N -2 0 578.672 7.781 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(OCc2ccccc2)ccc2ccccc21 ZINC000103721236 555465003 /nfs/dbraw/zinc/46/50/03/555465003.db2.gz UZQYUNISBHTAIE-UHFFFAOYSA-N -2 0 592.699 7.998 40 0 KKABRL COc1ccc(Br)cc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000103721208 555465118 /nfs/dbraw/zinc/46/51/18/555465118.db2.gz QTSVVYVPAOMBDW-UHFFFAOYSA-N -2 0 545.437 6.037 40 0 KKABRL COC(=O)C(C)(C)[C@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4[C@](C)(O)[C@H](C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CC(=O)[O-] ZINC000514288222 560035422 /nfs/dbraw/zinc/03/54/22/560035422.db2.gz XHIZTTHXBFOZAS-LNVQFRLASA-N -2 0 532.718 5.697 40 0 biogenic,in-vitro KKABRL O=c1[nH]c2c(cccc2-c2ccccc2)c([O-])c1[C@@H](c1cccc(Br)c1)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000150343506 565201028 /nfs/dbraw/zinc/20/10/28/565201028.db2.gz DFWXIEXTXIJSGM-SSEXGKCCSA-N -2 0 641.521 7.853 40 0 biogenic,in-vitro KKABRL CC(=C\C(=O)[O-])/C=C(\C)C[C@H](C)CCCC[C@H](O)[C@H](CO)C(=O)O[C@H](CCCC[C@H](C)C/C(C)=C/C(C)=C/C(=O)[O-])[C@@H](CO)C(=O)[O-] ZINC000253389258 565210744 /nfs/dbraw/zinc/21/07/44/565210744.db2.gz DQBXBQIOPVLJEV-HGVPDTRSSA-N -3 0 666.849 5.688 40 0 biogenic,in-vitro KKABRL O=C([O-])c1cc(-c2ccc3c(c2)OCCO3)nc2ccc(Oc3ccc4nc(-c5ccc6c(c5)OCCO6)cc(C(=O)[O-])c4c3)cc21 ZINC000150362989 571464180 /nfs/dbraw/zinc/46/41/80/571464180.db2.gz AZJRGINFVJWUHS-UHFFFAOYSA-N -2 0 628.593 6.848 40 0 KKABRL Nc1ccc(S(=O)(=O)[N-]c2nc(/C=C/c3ccccc3)cc(-c3cc(/C=C\c4ccccc4)nc([N-]S(=O)(=O)c4ccc(N)cc4)n3)n2)cc1 ZINC000150406209 571479632 /nfs/dbraw/zinc/47/96/32/571479632.db2.gz FVYLIPJYKCSQBU-MJZABRMRSA-N -2 0 702.822 6.040 40 0 KKABRL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cccc(C)c4C)c3)cc2)c1 ZINC000150435890 571495984 /nfs/dbraw/zinc/49/59/84/571495984.db2.gz PEBSBYQLBZUCNJ-UHFFFAOYSA-N -2 0 630.144 5.828 40 0 KKABRL COc1cc(C(c2c(=O)n(-c3ccccc3Cl)[n-]c2-c2ccccc2)c2c(=O)n(-c3ccccc3Cl)[n-]c2-c2ccccc2)cc(Br)c1OCC(=O)Nc1ccccc1 ZINC000150522909 571520163 /nfs/dbraw/zinc/52/01/63/571520163.db2.gz CPTLREDSUBAXQY-KDXMTYKHSA-N -2 0 887.618 10.667 40 0 KKABRL Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1 ZINC000224317241 571520400 /nfs/dbraw/zinc/52/04/00/571520400.db2.gz VKOCEYVTUGLEHZ-RPBOFIJWSA-N -2 0 513.575 5.532 40 0 KKABRL [O-]c1c(Br)cc(C2(c3cc(Br)c([O-])c(Br)c3)c3ccccc3-c3ccccc32)cc1Br ZINC000162207760 571532389 /nfs/dbraw/zinc/53/23/89/571532389.db2.gz VYTXKAABSCYYEU-UHFFFAOYSA-N -2 0 666.001 8.511 40 0 KKABRL CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000224381991 571534576 /nfs/dbraw/zinc/53/45/76/571534576.db2.gz BDNVNHVVSCGIDS-IZZNHLLZSA-N -2 0 527.602 6.039 40 0 KKABRL CC(C)c1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000224381909 571534597 /nfs/dbraw/zinc/53/45/97/571534597.db2.gz BDNVNHVVSCGIDS-UIOOFZCWSA-N -2 0 527.602 6.039 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)c1 ZINC000224446998 571548063 /nfs/dbraw/zinc/54/80/63/571548063.db2.gz KFWDCLFYHMAIDG-GOTSBHOMSA-N -2 0 503.511 5.054 40 0 KKABRL Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000224685964 571603949 /nfs/dbraw/zinc/60/39/49/571603949.db2.gz HXTLOVPXNYNPFE-LOYHVIPDSA-N -2 0 591.645 7.016 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)c1 ZINC000225056858 571642742 /nfs/dbraw/zinc/64/27/42/571642742.db2.gz OZYZYPRPIHJOOS-UIOOFZCWSA-N -2 0 542.617 5.213 40 0 KKABRL CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1Cl ZINC000225142803 571651568 /nfs/dbraw/zinc/65/15/68/571651568.db2.gz QOZGAJAIVVHGKE-FTJBHMTQSA-N -2 0 605.072 6.163 40 0 KKABRL CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1C ZINC000225170857 571654254 /nfs/dbraw/zinc/65/42/54/571654254.db2.gz DJFNFEBIHYUVRG-SXOMAYOGSA-N -2 0 570.627 5.572 40 0 KKABRL COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cccc(C)c4)c3)cc2)c(OC)c1 ZINC000408542766 572211203 /nfs/dbraw/zinc/21/12/03/572211203.db2.gz AIVVXSSLHUOTSC-UHFFFAOYSA-N -2 0 616.117 5.520 40 0 KKABRL COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cc(C)ccc4C)c3)cc2)c(OC)c1 ZINC000408549049 572231045 /nfs/dbraw/zinc/23/10/45/572231045.db2.gz WDLOFQZHEMQNPM-UHFFFAOYSA-N -2 0 630.144 5.828 40 0 KKABRL O=c1c(C(c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c2ccc(O)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000247856159 572246531 /nfs/dbraw/zinc/24/65/31/572246531.db2.gz JUSWRGOHBMWWSN-MAGSOHPQSA-N -2 0 576.656 6.610 40 0 KKABRL O=c1c(C(c2cccs2)c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000248074563 572253088 /nfs/dbraw/zinc/25/30/88/572253088.db2.gz ZFWTWGGDGOPAKF-QJGJMKAOSA-N -2 0 566.686 6.966 40 0 KKABRL COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)C(=O)[O-])o2)c1 ZINC000408630819 572286636 /nfs/dbraw/zinc/28/66/36/572286636.db2.gz BISODOIBWNCYFV-QRVIBDJDSA-N -2 0 534.546 5.249 40 0 KKABRL COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)[O-])n[nH]1 ZINC000408631202 572287111 /nfs/dbraw/zinc/28/71/11/572287111.db2.gz GBEUFQZRTHBAHR-JAIQZWGSSA-N -2 0 511.943 5.618 40 0 KKABRL COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000408632986 572289553 /nfs/dbraw/zinc/28/95/53/572289553.db2.gz IMTHEGVVLUFNIJ-MTJSOVHGSA-N -2 0 572.426 6.282 40 0 KKABRL COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000408633889 572290743 /nfs/dbraw/zinc/29/07/43/572290743.db2.gz MUSMEHRRIKFVPU-MTJSOVHGSA-N -2 0 510.955 5.720 40 0 KKABRL CCn1c(S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634346 572291389 /nfs/dbraw/zinc/29/13/89/572291389.db2.gz UPDXQBLQDBCDBI-MXAYSNPKSA-N -2 0 561.616 5.477 40 0 KKABRL COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C(=O)[O-])o1 ZINC000408634684 572291698 /nfs/dbraw/zinc/29/16/98/572291698.db2.gz WLHOMGFDGSLWKT-GRSHGNNSSA-N -2 0 533.345 6.228 40 0 KKABRL O=C([O-])C(=Cc1cc(I)c([O-])c(I)c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408634780 572291818 /nfs/dbraw/zinc/29/18/18/572291818.db2.gz ULHGLNKOULHYLE-QPEQYQDCSA-N -2 0 625.613 5.258 40 0 KKABRL CCCOc1cc(C(=O)[O-])ccc1-c1nn(Cc2ccccc2)c(-c2cccc(Br)c2)c1CCC(=O)[O-] ZINC000257308759 572316763 /nfs/dbraw/zinc/31/67/63/572316763.db2.gz TXZKTXOVZRNZMR-UHFFFAOYSA-N -2 0 563.448 6.532 40 0 KKABRL CCCOC(=O)c1cc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[n-]n(-c4ccccc4)c3=O)o2)ccc1Cl ZINC000108423099 1069717625 /nfs/dbraw/zinc/71/76/25/1069717625.db2.gz ZDBAGOQLULYKFJ-UHFFFAOYSA-N -2 0 623.109 7.746 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cccc(I)c1 ZINC000108423158 1069718310 /nfs/dbraw/zinc/71/83/10/1069718310.db2.gz IPIRVIQUQYNYMY-UHFFFAOYSA-N -2 0 562.411 5.871 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(O)ccc2ccccc21 ZINC000108423149 1069718653 /nfs/dbraw/zinc/71/86/53/1069718653.db2.gz GNXRLYLAGCAXII-UHFFFAOYSA-N -2 0 502.574 6.125 40 0 KKABRL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OCC(C)C ZINC000108423273 1069719046 /nfs/dbraw/zinc/71/90/46/1069719046.db2.gz ZDWSSMGMJVMXJT-UHFFFAOYSA-N -2 0 552.675 6.700 40 0 KKABRL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(=O)c1cccs1 ZINC000108423291 1069720347 /nfs/dbraw/zinc/72/03/47/1069720347.db2.gz TZTABBMEIZBJKQ-UHFFFAOYSA-N -2 0 606.704 6.946 40 0 KKABRL COc1ccc(Cl)cc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423339 1069720368 /nfs/dbraw/zinc/72/03/68/1069720368.db2.gz VRRVXMULTYRYEI-UHFFFAOYSA-N -2 0 500.986 5.928 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc1 ZINC000409373207 1070895964 /nfs/dbraw/zinc/89/59/64/1070895964.db2.gz SGBREFOZECPWOV-UHFFFAOYSA-N -2 0 611.529 8.561 40 0 KKABRL CCCCCCO[C@@H]1C=CC=C[C@@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408736949 1071554592 /nfs/dbraw/zinc/55/45/92/1071554592.db2.gz FCAHGESHPRPTJC-WUFINQPMSA-N -2 0 538.692 6.926 40 0 KKABRL Cn1c([O-])c(C(c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409073698 1072072812 /nfs/dbraw/zinc/07/28/12/1072072812.db2.gz HUIFZYBOAPGNQX-UHFFFAOYSA-N -2 0 686.437 5.460 40 0 KKABRL CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc2ccccc2c1 ZINC000409069397 1072104931 /nfs/dbraw/zinc/10/49/31/1072104931.db2.gz CTOHQWIYWFBAJE-UHFFFAOYSA-N -2 0 711.660 5.705 40 0 KKABRL Cn1c([O-])c(C(c2cc(Cl)c(OCc3cccc4ccccc43)c(Cl)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409094501 1072246832 /nfs/dbraw/zinc/24/68/32/1072246832.db2.gz DJHPDGPJKNBQOA-UHFFFAOYSA-N -2 0 657.601 5.850 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cccc(OCc3ccccc3)c2)cc1 ZINC000409373305 1072641894 /nfs/dbraw/zinc/64/18/94/1072641894.db2.gz UANPSXCUJAONPJ-UHFFFAOYSA-N -2 0 542.639 7.254 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cccc(Br)c2)cc1 ZINC000409372871 1072643983 /nfs/dbraw/zinc/64/39/83/1072643983.db2.gz PHDDKUWTVDBJLV-UHFFFAOYSA-N -2 0 515.411 6.438 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(I)c1OCC ZINC000409370883 1072652466 /nfs/dbraw/zinc/65/24/66/1072652466.db2.gz CUVMKRDUDYEPNX-UHFFFAOYSA-N -2 0 650.517 7.077 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccccc2OCc2ccc(Cl)cc2)cc1 ZINC000409368927 1072661398 /nfs/dbraw/zinc/66/13/98/1072661398.db2.gz SPGWBNLBHDSMKV-UHFFFAOYSA-N -2 0 577.084 7.907 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(OCc3ccccc3)c(Br)c2)cc1 ZINC000409368328 1072665550 /nfs/dbraw/zinc/66/55/50/1072665550.db2.gz YIRQOQOFXOSFRX-UHFFFAOYSA-N -2 0 621.535 8.017 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(OCc3ccc(Cl)cc3)ccc3ccccc32)cc1 ZINC000409368165 1072666101 /nfs/dbraw/zinc/66/61/01/1072666101.db2.gz NZXXQUZRDKYZBS-UHFFFAOYSA-N -2 0 627.144 9.061 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc(Cl)ccc2OCc2cccc(Cl)c2)cc1 ZINC000409368029 1072666658 /nfs/dbraw/zinc/66/66/58/1072666658.db2.gz QDLZUJHANWODBH-UHFFFAOYSA-N -2 0 611.529 8.561 40 0 KKABRL O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc([O-])c2-c1c([O-])cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc21 ZINC000004098511 552436409 /nfs/dbraw/zinc/43/64/09/552436409.db2.gz LADPNODMUXOPRG-UHFFFAOYSA-N -2 0 538.464 5.134 40 0 biogenic,in-vitro KKABRL CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CCC=C(c5cc(Cl)c(O)c(C(=O)[O-])c5)c5cc(Cl)c(O)c(C(=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095550542 553704154 /nfs/dbraw/zinc/70/41/54/553704154.db2.gz VOJOOGPALCATLT-ZFQBPCNVSA-N -2 0 767.875 12.750 40 0 KKABRL 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 ZINC000097981236 553992359 /nfs/dbraw/zinc/99/23/59/553992359.db2.gz OJXMAXLZIFRORI-QBUXRLFASA-N -2 0 669.733 5.871 40 0 KKABRL COc1cc(OC)cc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4cc(OC)cc(OC)c4)c(C(=O)[O-])c3)cc2C(=O)[O-])c1 ZINC000100059049 554197593 /nfs/dbraw/zinc/19/75/93/554197593.db2.gz BFMKWWMBGNAJHJ-UHFFFAOYSA-N -2 0 600.580 5.289 40 0 KKABRL O=C([O-])c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)c3ccccc3-c3ccccc3C(=O)[O-])ccc1-2 ZINC000058558761 554364692 /nfs/dbraw/zinc/36/46/92/554364692.db2.gz IXGNXFARHZNYEB-UHFFFAOYSA-N -2 0 644.683 8.493 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000100535434 554412002 /nfs/dbraw/zinc/41/20/02/554412002.db2.gz YKROLTSVPUWONV-NOZRDPDXSA-N -2 0 505.405 6.364 40 0 KKABRL Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccnc4)cc3)ccc2Cl)c1C ZINC000060061082 554501930 /nfs/dbraw/zinc/50/19/30/554501930.db2.gz VWXYMXJDHPYZCJ-UHFFFAOYSA-N -2 0 571.080 5.206 40 0 KKABRL CC(=C\C(=O)[O-])/C=C(\C)C[C@H](C)CCCC[C@H](OC(=O)[C@H](CO)[C@H](O)CCCC[C@H](C)C/C(C)=C/C(C)=C/C(=O)[O-])[C@@H](CO)C(=O)[O-] ZINC000067910198 554536064 /nfs/dbraw/zinc/53/60/64/554536064.db2.gz DQBXBQIOPVLJEV-VOGJPUAVSA-N -3 0 666.849 5.688 40 0 biogenic,in-vitro KKABRL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1ccc(Cl)cc1Cl ZINC000101622837 554810333 /nfs/dbraw/zinc/81/03/33/554810333.db2.gz BCKSNOJYFXKLQR-ILBGXUMGSA-N -2 0 541.385 6.642 40 0 KKABRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1Cl ZINC000102835918 555080008 /nfs/dbraw/zinc/08/00/08/555080008.db2.gz OHLKCWIXGUVFRA-VWLOTQADSA-N -2 0 539.850 6.814 40 0 KKABRL Cc1c2cc3nc(cc4nc(cc5[nH]c(cc([nH]2)c1CCC(=O)[O-])c(CCC(=O)[O-])c5C)c([C@H](C)O)c4C)c([C@H](C)O)c3C ZINC000109565309 562825469 /nfs/dbraw/zinc/82/54/69/562825469.db2.gz KFKRXESVMDBTNQ-PMACEKPBSA-N -2 0 598.700 6.245 40 0 in-vitro KKABRL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4)c3)cc2)c1 ZINC000105916033 571409487 /nfs/dbraw/zinc/40/94/87/571409487.db2.gz DMVYKXNRVHEGJD-UHFFFAOYSA-N -2 0 602.090 5.211 40 0 KKABRL O=C([O-])c1ccccc1N1C(=O)c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc5c(c4)C(=O)N(c4ccccc4C(=O)[O-])C5=O)cc3)cc2C1=O ZINC000150346252 571460385 /nfs/dbraw/zinc/46/03/85/571460385.db2.gz PABMTJCVFASYIF-UHFFFAOYSA-N -2 0 696.580 5.123 40 0 KKABRL Cc1[n-]n(-c2ccccc2Br)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2Br)c1=O)c1ccc(Br)cc1 ZINC000150347102 571460787 /nfs/dbraw/zinc/46/07/87/571460787.db2.gz MTQMJWOUZYTNMD-ZEQRLZLVSA-N -2 0 673.203 7.136 40 0 KKABRL Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1c(C)[n-]n(-c2nc(-c3ccccc3O)cs2)c1=O)c1ccc(O)cc1 ZINC000150360592 571463743 /nfs/dbraw/zinc/46/37/43/571463743.db2.gz COXHWHBVKXTTJI-NSOVKSMOSA-N -2 0 650.742 6.212 40 0 KKABRL O=c1c(C(c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c2ccc(Cl)cc2Cl)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000150368298 571465417 /nfs/dbraw/zinc/46/54/17/571465417.db2.gz JXNHPZGUABBCRM-ACHIHNKUSA-N -2 0 629.547 8.751 40 0 KKABRL O=C([O-])c1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc(N3C(=O)c4ccc(C(=O)Nc5ccccc5C(=O)[O-])cc4C3=O)cc1)C2=O ZINC000150399474 571477735 /nfs/dbraw/zinc/47/77/35/571477735.db2.gz POFXKDNZWHCXBR-UHFFFAOYSA-N -2 0 694.612 5.189 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Br)cc3)o2)c1 ZINC000224511438 571563623 /nfs/dbraw/zinc/56/36/23/571563623.db2.gz XWBMBYINEQFSRV-DHIUTWEWSA-N -2 0 564.417 5.678 40 0 KKABRL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccnc4)cc3)ccc2Cl)c(C)c1 ZINC000216386335 571595538 /nfs/dbraw/zinc/59/55/38/571595538.db2.gz PNEBMRHZGVROQK-UHFFFAOYSA-N -2 0 571.080 5.206 40 0 KKABRL Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1NC(=O)C(C)C ZINC000224109008 571611030 /nfs/dbraw/zinc/61/10/30/571611030.db2.gz WGEPZIPNESYNIP-SVBPBHIXSA-N -2 0 584.654 5.818 40 0 KKABRL Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1F ZINC000224912010 571629150 /nfs/dbraw/zinc/62/91/50/571629150.db2.gz PPEDUDUIQHGDKK-BJKOFHAPSA-N -2 0 517.538 5.363 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)COc4ccccc4)cc3)o2)c1 ZINC000225085935 571645895 /nfs/dbraw/zinc/64/58/95/571645895.db2.gz FSTJCTHTGYGGCF-CONSDPRKSA-N -2 0 634.670 5.933 40 0 KKABRL CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000225356020 571716290 /nfs/dbraw/zinc/71/62/90/571716290.db2.gz MOERABHPLYLMLH-CLJLJLNGSA-N -2 0 543.601 5.702 40 0 KKABRL CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000225355950 571716323 /nfs/dbraw/zinc/71/63/23/571716323.db2.gz MOERABHPLYLMLH-FTJBHMTQSA-N -2 0 543.601 5.702 40 0 KKABRL CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000225559162 571921066 /nfs/dbraw/zinc/92/10/66/571921066.db2.gz KZTCAQWWXRDJEM-WUFINQPMSA-N -2 0 584.654 5.302 40 0 KKABRL Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1 ZINC000225637578 571989017 /nfs/dbraw/zinc/98/90/17/571989017.db2.gz YOLKGVDLONRZNG-NSOVKSMOSA-N -2 0 584.654 5.356 40 0 KKABRL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2C)c1=O)c1ccc(Cl)cc1Cl ZINC000247886669 572248290 /nfs/dbraw/zinc/24/82/90/572248290.db2.gz TYRAZIYVFCEZQR-WLNZHLEZSA-N -2 0 561.513 7.388 40 0 KKABRL COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C(=O)[O-])o1 ZINC000408631104 572286939 /nfs/dbraw/zinc/28/69/39/572286939.db2.gz CABPLTMPCRARNY-JAIQZWGSSA-N -2 0 512.927 5.883 40 0 KKABRL COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C(=O)[O-])n[nH]2)c1 ZINC000408631298 572287276 /nfs/dbraw/zinc/28/72/76/572287276.db2.gz DGIXOAGMBRNEQM-JAIQZWGSSA-N -2 0 527.942 5.318 40 0 KKABRL CCn1c(S/C(=C\c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631263 572287278 /nfs/dbraw/zinc/28/72/78/572287278.db2.gz CTGKVGMHFBQCSD-HMAPJEAMSA-N -2 0 521.551 5.158 40 0 KKABRL CCn1c(S/C(=C\c2cc(Br)c([O-])c(I)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631830 572288026 /nfs/dbraw/zinc/28/80/26/572288026.db2.gz GQZMCDNENGRENJ-IDUWFGFVSA-N -2 0 632.274 5.273 40 0 KKABRL COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C(=O)[O-])n[nH]2)c1 ZINC000408631910 572288129 /nfs/dbraw/zinc/28/81/29/572288129.db2.gz HDGFWXVYQNONIB-RMORIDSASA-N -2 0 612.458 5.746 40 0 KKABRL CCn1c(S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632208 572288489 /nfs/dbraw/zinc/28/84/89/572288489.db2.gz HYOZGBKQPZDOKB-XKZIYDEJSA-N -2 0 555.996 5.812 40 0 KKABRL COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C(=O)[O-])n[nH]2)c1 ZINC000408632783 572289280 /nfs/dbraw/zinc/28/92/80/572289280.db2.gz KLIUADROQYUUTN-JAIQZWGSSA-N -2 0 527.942 5.318 40 0 KKABRL CCn1c(S/C(=C\c2cc(I)c([O-])c(I)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634641 572291731 /nfs/dbraw/zinc/29/17/31/572291731.db2.gz SZCOLBZHGJPXDL-DHDCSXOGSA-N -2 0 653.667 5.751 40 0 KKABRL 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-] ZINC000256015341 572305102 /nfs/dbraw/zinc/30/51/02/572305102.db2.gz ZESGNAJSBDILTB-FAOUYZAASA-N -3 0 660.801 6.131 40 0 KKABRL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OCCc1ccccc1 ZINC000108423260 1069718990 /nfs/dbraw/zinc/71/89/90/1069718990.db2.gz UDHDPEFOMIPPOK-UHFFFAOYSA-N -2 0 600.719 7.286 40 0 KKABRL CCCC(=O)Oc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OC ZINC000108423300 1069720260 /nfs/dbraw/zinc/72/02/60/1069720260.db2.gz CPRYMLBVKYEBPC-UHFFFAOYSA-N -2 0 552.631 5.980 40 0 KKABRL CCCC[C@@H](CC)C[C@](C[C@@H](CC)CCCC)(C(=O)[O-])[C@@](O)(C(=O)[O-])[C@H](C[C@@H](CC)CCCC)C(=O)[O-] ZINC000604971569 1069784585 /nfs/dbraw/zinc/78/45/85/1069784585.db2.gz OCJMTWHSOUTVMO-UGSZRNSHSA-N -3 0 528.771 7.393 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(I)c1OCc1ccc(Br)cc1 ZINC000409369052 1070892166 /nfs/dbraw/zinc/89/21/66/1070892166.db2.gz ZJUNGQDAVCSZKF-UHFFFAOYSA-N -2 0 777.457 8.630 40 0 KKABRL CC(C)CCC[C@]1(C)Oc2ccc(C(=O)Nc3cc(C(=O)[O-])ccc3C(=O)[O-])cc2[C@@H]2O[C@H](C)CC[C@H]21 ZINC000585263240 1070986835 /nfs/dbraw/zinc/98/68/35/1070986835.db2.gz RHCLHJKRCCYJQS-ZCAFQRRKSA-N -2 0 509.599 6.169 40 0 KKABRL CCCCCO[C@@H]1C=CC=C[C@@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408737135 1071552623 /nfs/dbraw/zinc/55/26/23/1071552623.db2.gz KUNYLSCIUKBRKB-RRPNLBNLSA-N -2 0 524.665 6.536 40 0 KKABRL O=C([O-])CSc1nc2ccc(NC(=O)c3c(Br)c(Br)c(Br)c(Br)c3C(=O)[O-])cc2s1 ZINC000408748969 1071687244 /nfs/dbraw/zinc/68/72/44/1071687244.db2.gz DAYDJQYKTMCKNX-UHFFFAOYSA-N -2 0 704.010 6.474 40 0 KKABRL CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000409067189 1071998588 /nfs/dbraw/zinc/99/85/88/1071998588.db2.gz ODYBYIWJHLNLTR-UHFFFAOYSA-N -2 0 730.490 5.858 40 0 KKABRL CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1cccc2ccccc21 ZINC000409068702 1072108238 /nfs/dbraw/zinc/10/82/38/1072108238.db2.gz UVGRLASDUNTJET-UHFFFAOYSA-N -2 0 711.660 5.705 40 0 KKABRL CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000409101470 1072314414 /nfs/dbraw/zinc/31/44/14/1072314414.db2.gz YKLIWEDOBNOQDH-UHFFFAOYSA-N -2 0 686.039 5.749 40 0 KKABRL Cn1c([O-])c(C(c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409103982 1072357833 /nfs/dbraw/zinc/35/78/33/1072357833.db2.gz XTOIJWNHNBDIIH-UHFFFAOYSA-N -2 0 641.986 5.351 40 0 KKABRL Cc1ccc(COc2c(Cl)cc(C(c3c([O-])n(C)c(=S)n(C)c3=O)c3c([O-])n(C)c(=S)n(C)c3=O)cc2Cl)cc1 ZINC000409102827 1072364689 /nfs/dbraw/zinc/36/46/89/1072364689.db2.gz WDSFVSIBENDKJS-UHFFFAOYSA-N -2 0 621.568 5.006 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(I)c1OC ZINC000409373564 1072624216 /nfs/dbraw/zinc/62/42/16/1072624216.db2.gz VRMFVMKTSOJSQS-UHFFFAOYSA-N -2 0 636.490 6.687 40 0 KKABRL CCN(CC)c1ccc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409373583 1072624272 /nfs/dbraw/zinc/62/42/72/1072624272.db2.gz WCXHMSYBSCYEPN-UHFFFAOYSA-N -2 0 507.638 6.521 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(I)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409373321 1072642265 /nfs/dbraw/zinc/64/22/65/1072642265.db2.gz UHPORWNOFGJFLM-UHFFFAOYSA-N -2 0 552.372 5.873 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc3c(cc2Cl)OCO3)cc1 ZINC000409373130 1072643007 /nfs/dbraw/zinc/64/30/07/1072643007.db2.gz QOEJSEKRJAQSSS-UHFFFAOYSA-N -2 0 514.969 6.057 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Br)c1O ZINC000409372323 1072646614 /nfs/dbraw/zinc/64/66/14/1072646614.db2.gz KQOFUIOMRBMEBK-UHFFFAOYSA-N -2 0 575.463 6.542 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)ccc1OCc1ccccc1Cl ZINC000409371251 1072650283 /nfs/dbraw/zinc/65/02/83/1072650283.db2.gz HGIVFZDZQHWICP-UHFFFAOYSA-N -2 0 607.110 7.916 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccc(C)c(Cl)c3)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409370846 1072652414 /nfs/dbraw/zinc/65/24/14/1072652414.db2.gz DUXYSUTYCOJVFY-UHFFFAOYSA-N -2 0 551.046 7.897 40 0 KKABRL CCOc1ccc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1OCC ZINC000409368745 1072662567 /nfs/dbraw/zinc/66/25/67/1072662567.db2.gz KNVABJSAXMVAIJ-UHFFFAOYSA-N -2 0 524.621 6.472 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Br)c1OCC ZINC000409368552 1072664982 /nfs/dbraw/zinc/66/49/82/1072664982.db2.gz BNXWAOCAUQFWIX-UHFFFAOYSA-N -2 0 603.517 7.235 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccc(C)c(Br)c3)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409367994 1072666703 /nfs/dbraw/zinc/66/67/03/1072666703.db2.gz LCIYYCBQGHQSFI-UHFFFAOYSA-N -2 0 595.497 8.006 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2cn(Cc3ccc(Cl)cc3)c3ccccc23)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409367733 1072668307 /nfs/dbraw/zinc/66/83/07/1072668307.db2.gz JUUXYWHJDLOZQW-UHFFFAOYSA-N -2 0 600.122 8.331 40 0 KKABRL O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000409409851 1072808641 /nfs/dbraw/zinc/80/86/41/1072808641.db2.gz JMBHCEDKBXFTHK-UHFFFAOYSA-N -2 0 610.928 6.501 40 0 KKABRL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)ccc2Cl)cc1 ZINC000409409455 1072809767 /nfs/dbraw/zinc/80/97/67/1072809767.db2.gz PBGDNEITYRIVEI-UHFFFAOYSA-N -2 0 570.092 5.811 40 0 KKABRL COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000409179082 1072811882 /nfs/dbraw/zinc/81/18/82/1072811882.db2.gz JSZXGNJNSGNKFC-UHFFFAOYSA-N -2 0 568.255 5.998 40 0 KKABRL Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccccc3)cc2)cc1Cl ZINC000409409290 1072811976 /nfs/dbraw/zinc/81/19/76/1072811976.db2.gz GVZVSBUSIYEAMN-UHFFFAOYSA-N -2 0 556.065 5.502 40 0 KKABRL COc1cccc(C)c1C(=O)O[C@H]1[C@@H](C)O[C@@H](O[C@@H]2CCC[C@@H]3[C@@H]2C=C[C@@H]2CCCCC=C[C@@H]4C=C(C(=O)[O-])[C@H](C)C[C@@]45OC(=O)C(=C5[O-])OC(=O)[C@@]32C)C[C@H]1O ZINC000958322878 1072833604 /nfs/dbraw/zinc/83/36/04/1072833604.db2.gz LFHJFVMNBDWRFW-IOVCITNDSA-N -2 0 790.903 6.424 40 0 KKABRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 ZINC000067910939 1072900923 /nfs/dbraw/zinc/90/09/23/1072900923.db2.gz IUCHKMAZAWJNBJ-ZQRZBLRZSA-N -2 0 632.835 5.150 40 0 biogenic,in-vitro KKABRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O ZINC000248339990 291547302 /nfs/dbraw/zinc/54/73/02/291547302.db2.gz UIEGOKVPCRANSU-NFWYVWMJSA-N -2 0 502.692 5.269 40 0 biogenic,in-vitro KKABRL COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)[O-])o1 ZINC000408634164 195479031 /nfs/dbraw/zinc/47/90/31/195479031.db2.gz RQFUWPSTNWRYRE-JAIQZWGSSA-N -2 0 512.927 5.883 40 0 KKABRL O=C([O-])c1ccc(N(c2ccccc2)c2ccc(N(c3ccc(C(=O)[O-])s3)c3ccccc3)cc2)s1 ZINC000016487824 553566314 /nfs/dbraw/zinc/56/63/14/553566314.db2.gz MDTBAUMYECFUDJ-UHFFFAOYSA-N -2 0 512.612 8.146 40 0 KKABRL CCCc1nc2c(cc(-c3nc4ccccc4n3Cc3ccc(-c4ccccc4C(=O)[O-])cc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000077313292 553664528 /nfs/dbraw/zinc/66/45/28/553664528.db2.gz CEZAWGSRRZSCPG-UHFFFAOYSA-N -2 0 710.834 10.141 40 0 in-vitro KKABRL CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c([O-])c(Br)c1 ZINC000095544211 553703408 /nfs/dbraw/zinc/70/34/08/553703408.db2.gz SXKBTDJJEQQEGE-UHFFFAOYSA-N -2 0 741.461 6.515 40 0 in-vivo KKABRL CC(C)=CCC[C@]1(C)Oc2cc3c(c4occ(c42)[C@H]1CCC(C)=O)CN([C@@H](CCC(=O)[O-])C(=O)[O-])C3=O ZINC000035270970 554042868 /nfs/dbraw/zinc/04/28/68/554042868.db2.gz BACVPQIMRFXZOM-GGJMMHKRSA-N -2 0 511.571 5.057 40 0 biogenic,in-vitro KKABRL O=c1[nH]c2c(cccc2-c2ccccc2)c([O-])c1[C@H](c1ccc(F)cc1)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000100249983 554261955 /nfs/dbraw/zinc/26/19/55/554261955.db2.gz BFWHDZSPQLUGPV-PMERELPUSA-N -2 0 580.615 7.230 40 0 biogenic,in-vitro KKABRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1cccc(O)c1 ZINC000100535612 554412078 /nfs/dbraw/zinc/41/20/78/554412078.db2.gz HALGWFHXEHLBMK-ILBGXUMGSA-N -2 0 521.404 6.070 40 0 KKABRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1cccc(O)c1 ZINC000100535601 554412113 /nfs/dbraw/zinc/41/21/13/554412113.db2.gz HALGWFHXEHLBMK-ZCYQVOJMSA-N -2 0 521.404 6.070 40 0 KKABRL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2C)c1=O)c1ccc(Cl)cc1Cl ZINC000100931083 554527519 /nfs/dbraw/zinc/52/75/19/554527519.db2.gz TYRAZIYVFCEZQR-ULJKERAFSA-N -2 0 561.513 7.388 40 0 KKABRL 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 ZINC000067910378 554536242 /nfs/dbraw/zinc/53/62/42/554536242.db2.gz PUOQHFWXBKTHST-WTPBMSSISA-N -2 0 632.835 5.006 40 0 biogenic,in-vitro KKABRL C[C@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@@]43C)[C@@H]2[C@@]1(C)O ZINC000067912574 554537598 /nfs/dbraw/zinc/53/75/98/554537598.db2.gz UIEGOKVPCRANSU-OJOZXTHVSA-N -2 0 502.692 5.269 40 0 biogenic,in-vitro KKABRL Cc1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000100959911 554542126 /nfs/dbraw/zinc/54/21/26/554542126.db2.gz JZBNMBMKICWKMU-UHFFFAOYSA-N -2 0 540.277 6.210 40 0 KKABRL CCOc1cc(C(c2c(=O)n(C)[n-]c2-c2ccccc2)c2c(=O)n(C)[n-]c2-c2ccccc2)cc(Cl)c1OCC ZINC000101619943 554808134 /nfs/dbraw/zinc/80/81/34/554808134.db2.gz LLTJZFVIOHZXMH-XMMPIXPASA-N -2 0 559.066 6.118 40 0 KKABRL C[C@@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(/C=C3/C[C@H](C)Cc4c(C(=O)[O-])c5ccccc5nc43)cc2)C1 ZINC000102970443 555181424 /nfs/dbraw/zinc/18/14/24/555181424.db2.gz KJTAGFPFPPXMOL-NLQJVVRCSA-N -2 0 580.684 8.425 40 0 KKABRL CC(=C\C(=O)[O-])/C=C(\C)C[C@H](C)CCCC[C@@H](OC(=O)[C@@H](CO)[C@@H](O)CCCC[C@@H](C)C/C(C)=C/C(C)=C/C(=O)[O-])[C@@H](CO)C(=O)[O-] ZINC000253389256 565210726 /nfs/dbraw/zinc/21/07/26/565210726.db2.gz DQBXBQIOPVLJEV-BMAPQGJISA-N -3 0 666.849 5.688 40 0 biogenic,in-vitro KKABRL 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 ZINC000253476441 565212202 /nfs/dbraw/zinc/21/22/02/565212202.db2.gz PUOQHFWXBKTHST-NATNHIAWSA-N -2 0 632.835 5.006 40 0 biogenic,in-vitro KKABRL CCCCCCc1cc2c([O-])c(C(c3ccccc3)c3c([O-])c4cc(CCCCCC)c(O)cc4oc3=O)c(=O)oc2cc1O ZINC000104345418 571379332 /nfs/dbraw/zinc/37/93/32/571379332.db2.gz JBLNKXDECGBIDN-UHFFFAOYSA-N -2 0 612.719 8.148 40 0 KKABRL C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)[C@H](C)[C@@H]3C=C ZINC000137027993 571450072 /nfs/dbraw/zinc/45/00/72/571450072.db2.gz KREANUBPTYTXIE-QMMLZNLJSA-N -2 0 564.686 5.047 40 0 in-vitro KKABRL O=C(Nc1cc(Cl)ccc1Oc1cc(Cl)c(Cl)cc1S(=O)(=O)[O-])Nc1cc(Cl)ccc1Oc1cc(Cl)c(Cl)cc1S(=O)(=O)[O-] ZINC000150380609 571466888 /nfs/dbraw/zinc/46/68/88/571466888.db2.gz IZYYNJZOFNBCJL-UHFFFAOYSA-N -2 0 763.244 9.329 40 0 KKABRL O=C([O-])c1ccccc1C(=O)Nc1ccc(-c2cc(-c3ccc(NC(=O)c4ccccc4C(=O)[O-])cc3)nc(-c3ccccc3)n2)cc1 ZINC000150397544 571476862 /nfs/dbraw/zinc/47/68/62/571476862.db2.gz ZUKWBIURYVTQAF-UHFFFAOYSA-N -2 0 634.648 7.379 40 0 KKABRL CC(C)(C)OC(=O)N[C@@](CCC(=O)[O-])(Cc1ccccc1)C(=O)N[C@@](CCC(=O)[O-])(Cc1ccccc1)C(=O)OCc1ccccc1 ZINC000150399807 571477745 /nfs/dbraw/zinc/47/77/45/571477745.db2.gz AGWFXYIMLBJQMD-ZPGRZCPFSA-N -2 0 646.737 5.063 40 0 KKABRL COc1cc(C(c2c(=O)n(-c3ccccc3Cl)[n-]c2-c2ccccc2)c2c(=O)n(-c3ccccc3Cl)[n-]c2-c2ccccc2)cc(Br)c1OCC(=O)Nc1ccccc1 ZINC000150522913 571520169 /nfs/dbraw/zinc/52/01/69/571520169.db2.gz CPTLREDSUBAXQY-LDLOPFEMSA-N -2 0 887.618 10.667 40 0 KKABRL O=c1c(C(c2c(=O)n(-c3cccc(C(F)(F)F)c3)[n-]c2-c2ccccc2)c2ccccc2O)c(-c2ccccc2)[n-]n1-c1cccc(C(F)(F)F)c1 ZINC000150524273 571520314 /nfs/dbraw/zinc/52/03/14/571520314.db2.gz UCKSGMXHRMVAAH-WJOKGBTCSA-N -2 0 712.650 9.314 40 0 KKABRL CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000223835033 571558785 /nfs/dbraw/zinc/55/87/85/571558785.db2.gz UNGJNJGUOUGDPY-RPBOFIJWSA-N -2 0 529.574 5.314 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Br)cc3)o2)c1 ZINC000224511483 571563656 /nfs/dbraw/zinc/56/36/56/571563656.db2.gz XWBMBYINEQFSRV-PKTZIBPZSA-N -2 0 564.417 5.678 40 0 KKABRL CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)[O-])[C@H](C)C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000218899641 571604039 /nfs/dbraw/zinc/60/40/39/571604039.db2.gz MOBQPYAZFMYGKM-KBBVOBCMSA-N -2 0 663.822 8.176 40 0 KKABRL COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)cc2)cc1 ZINC000224754325 571614138 /nfs/dbraw/zinc/61/41/38/571614138.db2.gz BAZYBTDDFGCQCM-XZWHSSHBSA-N -2 0 607.644 6.716 40 0 KKABRL Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1F ZINC000224911964 571629121 /nfs/dbraw/zinc/62/91/21/571629121.db2.gz PPEDUDUIQHGDKK-RPWUZVMVSA-N -2 0 517.538 5.363 40 0 KKABRL Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1Br ZINC000224942006 571632276 /nfs/dbraw/zinc/63/22/76/571632276.db2.gz MOBDCDVWODKIHI-BJKOFHAPSA-N -2 0 578.444 5.986 40 0 KKABRL COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1Cl ZINC000225254649 571662992 /nfs/dbraw/zinc/66/29/92/571662992.db2.gz PSFMTCLRWJSSOP-FTJBHMTQSA-N -2 0 607.044 5.153 40 0 KKABRL COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1Cl ZINC000225254718 571663076 /nfs/dbraw/zinc/66/30/76/571663076.db2.gz PSFMTCLRWJSSOP-CLJLJLNGSA-N -2 0 607.044 5.153 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3cccc4ccccc43)o2)c1 ZINC000225713254 572042577 /nfs/dbraw/zinc/04/25/77/572042577.db2.gz SJZVRLQLSGTAMG-LOYHVIPDSA-N -2 0 606.660 5.893 40 0 KKABRL COc1cccc(C)c1C(=O)O[C@@H]1[C@H](O)C[C@H](O[C@@H]2CCC[C@@H]3[C@@H]2C=C[C@@H]2CCCC/C=C/[C@@H]4C=C(C(=O)[O-])[C@H](C)C[C@@]45OC(=O)C(=C5[O-])OC(=O)[C@@]32C)O[C@H]1C ZINC000252515534 572262047 /nfs/dbraw/zinc/26/20/47/572262047.db2.gz LFHJFVMNBDWRFW-BNSOQUFRSA-N -2 0 790.903 6.424 40 0 biogenic,in-vitro KKABRL COc1cccc(C)c1C(=O)O[C@@H]1[C@H](O)C[C@H](O[C@@H]2CCC[C@@H]3[C@@H]2C=C[C@@H]2CCCC/C=C/[C@@H]4C=C(C(=O)[O-])[C@H](C)C[C@@]45OC(=O)C(=C5[O-])OC(=O)[C@]32C)O[C@H]1C ZINC000252515535 572262077 /nfs/dbraw/zinc/26/20/77/572262077.db2.gz LFHJFVMNBDWRFW-RIDCPAIMSA-N -2 0 790.903 6.424 40 0 biogenic,in-vitro KKABRL CCn1c(S/C(=C\c2cc(Br)c([O-])c(I)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631568 572287759 /nfs/dbraw/zinc/28/77/59/572287759.db2.gz FQVJATZOJROSLK-DHDCSXOGSA-N -2 0 606.667 5.909 40 0 KKABRL COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)c([O-])c(Br)c2)C(=O)[O-])n[nH]1 ZINC000408633514 572290153 /nfs/dbraw/zinc/29/01/53/572290153.db2.gz ZDVAEWKHCLGFLY-NSIKDUERSA-N -2 0 561.639 5.582 40 0 KKABRL CCn1c(S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633981 572290828 /nfs/dbraw/zinc/29/08/28/572290828.db2.gz QPEJHMZOTBFUBC-HMAPJEAMSA-N -2 0 521.551 5.158 40 0 KKABRL O=C([O-])/C(=C/c1cc(Br)c([O-])c(I)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634398 572291334 /nfs/dbraw/zinc/29/13/34/572291334.db2.gz QQVHXRMWTMHAOC-QPEQYQDCSA-N -2 0 579.597 5.681 40 0 KKABRL O=C([O-])/C(=C/c1cc(Br)c([O-])c(Br)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634399 572291384 /nfs/dbraw/zinc/29/13/84/572291384.db2.gz QRTGJWIBJHWDJK-QPEQYQDCSA-N -2 0 532.597 5.838 40 0 KKABRL O=C([O-])/C(=C/c1ccccc1OCc1ccc(C(=O)[O-])cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634596 572291631 /nfs/dbraw/zinc/29/16/31/572291631.db2.gz SDVUVZXIKHYUCR-BKUYFWCQSA-N -2 0 508.939 5.885 40 0 KKABRL O=C([O-])c1ccccc1N=Nc1c(O)c2ccc(Nc3nc(Cl)nc(Cl)n3)cc2cc1S(=O)(=O)[O-] ZINC000103462975 1069709924 /nfs/dbraw/zinc/70/99/24/1069709924.db2.gz UWTSHMRHULIXEH-BYYHNAKLSA-N -2 0 535.325 5.141 40 0 KKABRL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(C)C ZINC000108423263 1069719085 /nfs/dbraw/zinc/71/90/85/1069719085.db2.gz IHQAGGQQLHTLIK-UHFFFAOYSA-N -2 0 538.648 6.452 40 0 KKABRL CCOc1cc(N(CC)CC)ccc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423233 1069719604 /nfs/dbraw/zinc/71/96/04/1069719604.db2.gz JNIADJZDLKYGPI-UHFFFAOYSA-N -2 0 551.691 6.511 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3cccc(Cl)c3Cl)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409368322 1070891374 /nfs/dbraw/zinc/89/13/74/1070891374.db2.gz XZCJYGDECQARGT-UHFFFAOYSA-N -2 0 571.464 8.242 40 0 KKABRL COc1cc(OC)c(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1Br ZINC000409368885 1070892339 /nfs/dbraw/zinc/89/23/39/1070892339.db2.gz RDZQXJXZBRVKFX-UHFFFAOYSA-N -2 0 575.463 6.455 40 0 KKABRL Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4C)c3)cc2)cc1 ZINC000409409931 1070919593 /nfs/dbraw/zinc/91/95/93/1070919593.db2.gz KBKNWQRBJHEVML-UHFFFAOYSA-N -2 0 570.092 5.811 40 0 KKABRL COc1cc(N=Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c32)c(C)cc1N=Nc1c(O)c2ccc(Nc3ccccc3)cc2cc1S(=O)(=O)[O-] ZINC000161131488 1071165773 /nfs/dbraw/zinc/16/57/73/1071165773.db2.gz RFWAMNFVHCRSBR-UDDPYAPUSA-N -4 0 793.814 6.408 40 0 KKABRL CCCCO[C@@H]1C=CC=C[C@@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408736885 1071553860 /nfs/dbraw/zinc/55/38/60/1071553860.db2.gz BMUKYULUWDZTLS-IZZNHLLZSA-N -2 0 510.638 6.145 40 0 KKABRL CCCCCO[C@@H]1C=CC=C[C@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408737134 1071552752 /nfs/dbraw/zinc/55/27/52/1071552752.db2.gz KUNYLSCIUKBRKB-KAYWLYCHSA-N -2 0 524.665 6.536 40 0 KKABRL COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000409067139 1071998145 /nfs/dbraw/zinc/99/81/45/1071998145.db2.gz BQPCALQPYOAMBE-UHFFFAOYSA-N -2 0 716.463 5.468 40 0 KKABRL COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1cccc2ccccc21 ZINC000409074055 1072071177 /nfs/dbraw/zinc/07/11/77/1072071177.db2.gz XOKSVBCNHGKCLX-UHFFFAOYSA-N -2 0 697.633 5.315 40 0 KKABRL Cn1c([O-])c(C(c2cc(Cl)c(OCc3cccc4ccccc43)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409070771 1072093310 /nfs/dbraw/zinc/09/33/10/1072093310.db2.gz MARUVBNBNJVIAY-UHFFFAOYSA-N -2 0 702.052 5.959 40 0 KKABRL Cn1c([O-])c(C(c2cc(Cl)c(OCc3ccc(I)cc3)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409068344 1072112780 /nfs/dbraw/zinc/11/27/80/1072112780.db2.gz SERHYQHUMJGIBY-UHFFFAOYSA-N -2 0 777.888 5.411 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccccc1Cl ZINC000409372483 1072646002 /nfs/dbraw/zinc/64/60/02/1072646002.db2.gz MCWKRSDYNABNBI-UHFFFAOYSA-N -2 0 686.006 8.679 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc(I)c(OC(C)C)c(I)c2)cc1 ZINC000409371989 1072647075 /nfs/dbraw/zinc/64/70/75/1072647075.db2.gz KTSJRLZROAUKKT-UHFFFAOYSA-N -2 0 746.387 7.671 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cccc(OCc3cccc4ccccc43)c2)cc1 ZINC000409371369 1072649186 /nfs/dbraw/zinc/64/91/86/1072649186.db2.gz IFIGQSJBTHMPTI-UHFFFAOYSA-N -2 0 592.699 8.407 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3cccc(Cl)c3)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409370777 1072651810 /nfs/dbraw/zinc/65/18/10/1072651810.db2.gz BDQOOXRUSMFCHX-UHFFFAOYSA-N -2 0 537.019 7.588 40 0 KKABRL COC(=O)c1cccc(-c2ccc(C(c3c(=O)[nH][n-]c3-c3ccc(C)cc3)c3c(=O)[nH][n-]c3-c3ccc(C)cc3)o2)c1 ZINC000409370724 1072652934 /nfs/dbraw/zinc/65/29/34/1072652934.db2.gz DNXKJTGLWDQAAK-UHFFFAOYSA-N -2 0 560.610 6.722 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccccc2OCc2ccc(Br)cc2)cc1 ZINC000409370554 1072654041 /nfs/dbraw/zinc/65/40/41/1072654041.db2.gz AHBLEIAIYGMEEI-UHFFFAOYSA-N -2 0 621.535 8.017 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(I)c1OCc1ccccc1Cl ZINC000409370034 1072655263 /nfs/dbraw/zinc/65/52/63/1072655263.db2.gz JUFKLIRUFLEJMJ-UHFFFAOYSA-N -2 0 733.006 8.521 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccc(Br)cc1 ZINC000409368354 1072665387 /nfs/dbraw/zinc/66/53/87/1072665387.db2.gz ZHRAUNBBHIXHHQ-UHFFFAOYSA-N -2 0 730.457 8.788 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc(Br)c(OCc3cccc4ccccc43)c(Br)c2)cc1 ZINC000409368093 1072667248 /nfs/dbraw/zinc/66/72/48/1072667248.db2.gz RCALRQPSGLGGOZ-UHFFFAOYSA-N -2 0 750.491 9.932 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(OCc3ccc(Br)cc3)cc2)cc1 ZINC000409367633 1072669447 /nfs/dbraw/zinc/66/94/47/1072669447.db2.gz BXQKKMZGXZSIRV-UHFFFAOYSA-N -2 0 621.535 8.017 40 0 KKABRL C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)[O-])CC[C@]34C(=O)[O-])C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253389594 1072836024 /nfs/dbraw/zinc/83/60/24/1072836024.db2.gz SBEFEKWSETYQKS-WMMBAUICSA-N -2 0 632.835 5.150 40 0 biogenic,in-vitro KKABRL Cc1ccc(Nc2n[nH]c([N-]S(=O)(=O)c3cc(C(=O)Nc4ccc(Cl)cc4)c(Cl)cc3[S-])n2)cc1 ZINC000001642338 551687315 /nfs/dbraw/zinc/68/73/15/551687315.db2.gz MXBJFJXHKMYROY-UHFFFAOYSA-N -2 0 549.465 5.505 40 0 KKABRL O=S(=O)(c1ccc([N-]C(=S)Oc2ccccc2)cc1)c1ccc([N-]C(=S)Oc2ccccc2)cc1 ZINC000001699147 551689909 /nfs/dbraw/zinc/68/99/09/551689909.db2.gz AIIKPUUKPINPEX-UHFFFAOYSA-N -2 0 520.657 6.071 40 0 KKABRL O=C(c1ccccc1)c1cc(-c2cc(=O)cc(-c3cc(C(=O)c4ccccc4)c([O-])cc3[O-])o2)c([O-])cc1[O-] ZINC000001705121 551689949 /nfs/dbraw/zinc/68/99/49/551689949.db2.gz QSJQOSDEBKHRRO-UHFFFAOYSA-N -4 0 520.493 5.258 40 0 KKABRL CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1ccc(C(=O)[O-])cc1 ZINC000003328154 552357601 /nfs/dbraw/zinc/35/76/01/552357601.db2.gz IOPMURWZYVOFGA-UHFFFAOYSA-N -2 0 543.399 5.034 40 0 KKABRL O=c1cc(-c2ccc(Oc3c([O-])cc4oc(-c5ccc(O)cc5)cc(=O)c4c3[O-])cc2)oc2cc([O-])cc(O)c12 ZINC000004098521 552436676 /nfs/dbraw/zinc/43/66/76/552436676.db2.gz WTDHMFBJQJSTMH-UHFFFAOYSA-N -3 0 538.464 5.554 40 0 biogenic,in-vitro KKABRL O=C([O-])/C(=C/c1c(O)ccc2ccccc21)c1csc(-c2nc(/C(=C\c3c(O)ccc4ccccc43)C(=O)[O-])cs2)n1 ZINC000005810461 552509823 /nfs/dbraw/zinc/50/98/23/552509823.db2.gz ZELYVHCGBCDGKF-RNIAWFEPSA-N -2 0 592.654 7.235 40 0 KKABRL Cc1[n-]n(-c2ccccc2Br)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2Br)c1=O)c1ccc(Br)cc1 ZINC000008386774 552992612 /nfs/dbraw/zinc/99/26/12/552992612.db2.gz MTQMJWOUZYTNMD-XMGLRAKGSA-N -2 0 673.203 7.136 40 0 KKABRL Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1c(C)[n-]n(-c2nc(-c3ccccc3O)cs2)c1=O)c1ccc(O)cc1 ZINC000008426225 553017973 /nfs/dbraw/zinc/01/79/73/553017973.db2.gz COXHWHBVKXTTJI-VSGBNLITSA-N -2 0 650.742 6.212 40 0 KKABRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1 ZINC000013914705 553495417 /nfs/dbraw/zinc/49/54/17/553495417.db2.gz HYDPNDYUBCCRGJ-RUZDIDTESA-N -2 0 505.405 6.161 40 0 KKABRL O=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] ZINC000016136303 553555370 /nfs/dbraw/zinc/55/53/70/553555370.db2.gz SIGDBIXJUHHOIA-UHFFFAOYSA-N -2 0 510.844 10.859 40 0 KKABRL O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)Nc3ccc4cc(S(=O)(=O)[O-])ccc4c3)cc2)cc1)Nc1ccc2cc(S(=O)(=O)[O-])ccc2c1 ZINC000095549061 553703717 /nfs/dbraw/zinc/70/37/17/553703717.db2.gz ZZFCAQWHGBDPOP-UHFFFAOYSA-N -2 0 746.801 6.607 40 0 KKABRL O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(Oc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])cc2)cc1 ZINC000036664993 554230365 /nfs/dbraw/zinc/23/03/65/554230365.db2.gz FHIHXBGTHBFJNK-MOUTVQLLSA-N -2 0 508.571 5.138 40 0 KKABRL O=C([O-])[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@@H]1CCCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000059803958 554430793 /nfs/dbraw/zinc/43/07/93/554430793.db2.gz IDWSLXUQIANLLK-RNWIMVQKSA-N -2 0 547.588 6.352 40 0 KKABRL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccnc4)cc3)ccc2Cl)cc1C ZINC000060060478 554499532 /nfs/dbraw/zinc/49/95/32/554499532.db2.gz IVDINWPBPUPNIA-UHFFFAOYSA-N -2 0 571.080 5.206 40 0 KKABRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccc2c(c1)OCO2 ZINC000100927456 554524620 /nfs/dbraw/zinc/52/46/20/554524620.db2.gz BPAQZTOVPIYXGP-JWQCQUIFSA-N -2 0 549.414 5.884 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(=O)CCCCCCCCC(=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100933399 554528202 /nfs/dbraw/zinc/52/82/02/554528202.db2.gz ZYPSFKRXKMIEEW-NSOVKSMOSA-N -2 0 514.626 5.323 40 0 KKABRL O=c1c(C(c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c2ccc(O)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100950224 554537237 /nfs/dbraw/zinc/53/72/37/554537237.db2.gz JUSWRGOHBMWWSN-LQJZCPKCSA-N -2 0 576.656 6.610 40 0 KKABRL COc1cc(C(c2c(C)[n-]n(-c3cccc(C)c3)c2=O)c2c(C)[n-]n(-c3cccc(C)c3)c2=O)cc(Cl)c1OCc1ccccc1 ZINC000101602749 554804459 /nfs/dbraw/zinc/80/44/59/554804459.db2.gz JKQBXUCRGVUMTM-UUWRZZSWSA-N -2 0 635.164 7.712 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000102436434 554928307 /nfs/dbraw/zinc/92/83/07/554928307.db2.gz QAOLENUWZVRXDD-XMGLRAKGSA-N -2 0 505.405 6.155 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(Br)cc1 ZINC000105518561 571407209 /nfs/dbraw/zinc/40/72/09/571407209.db2.gz SZSNTVMYLNIJEH-DNQXCXABSA-N -2 0 515.411 5.611 40 0 KKABRL Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)ccc2C)cc1 ZINC000106616162 571413222 /nfs/dbraw/zinc/41/32/22/571413222.db2.gz QQFJWMUACBJVHI-UHFFFAOYSA-N -2 0 570.092 5.811 40 0 KKABRL COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4C)c3)cc2)c(OC)c1 ZINC000107830908 571421268 /nfs/dbraw/zinc/42/12/68/571421268.db2.gz CIEHVMHQALSZMY-UHFFFAOYSA-N -2 0 616.117 5.520 40 0 KKABRL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1 ZINC000107830920 571421291 /nfs/dbraw/zinc/42/12/91/571421291.db2.gz AQJUHMOXQQCMKB-UHFFFAOYSA-N -2 0 586.091 5.511 40 0 KKABRL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cccc(C)c4)c3)cc2)c1 ZINC000108024109 571422148 /nfs/dbraw/zinc/42/21/48/571422148.db2.gz FXIKVWYIWUVBGW-UHFFFAOYSA-N -2 0 616.117 5.520 40 0 KKABRL O=C([O-])c1ccc2c(c1)C(=O)N(c1cccc(Oc3cccc(Oc4cccc(N5C(=O)c6ccc(C(=O)[O-])cc6C5=O)c4)c3)c1)C2=O ZINC000150351366 571462132 /nfs/dbraw/zinc/46/21/32/571462132.db2.gz IPKQBPNEXVZCGQ-UHFFFAOYSA-N -2 0 640.560 6.269 40 0 KKABRL O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(-c3nc4cc(Oc5ccc6[nH]c(-c7ccc(N8C(=O)c9ccc(C(=O)[O-])cc9C8=O)cc7)nc6c5)ccc4[nH]3)cc1)C2=O ZINC000150363342 571464300 /nfs/dbraw/zinc/46/43/00/571464300.db2.gz ILIIXGMPSSWPBR-UHFFFAOYSA-N -2 0 780.709 7.563 40 0 KKABRL CCC1=C(c2cc(Cl)c3ccccc3c2OCC(=O)[O-])O[C@@](CC)(C(=O)c2cc(Cl)c3ccccc3c2OCC(=O)[O-])CC1 ZINC000150368655 571465488 /nfs/dbraw/zinc/46/54/88/571465488.db2.gz ZFEXNHYQHDJAGL-UUWRZZSWSA-N -2 0 637.512 8.190 40 0 KKABRL O=C(/C=C/C(=O)OCc1cc(Br)cc(Br)c1[O-])OCc1cc(Br)cc(Br)c1[O-] ZINC000150371944 571465878 /nfs/dbraw/zinc/46/58/78/571465878.db2.gz HMVBUCRJXYETAA-OWOJBTEDSA-N -2 0 643.904 5.491 40 0 KKABRL Cc1ccc(S(=O)(=O)[N-]c2ccccc2OCCN(CCOc2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000150387973 571470529 /nfs/dbraw/zinc/47/05/29/571470529.db2.gz QHXFCBNAZCBHPF-UHFFFAOYSA-N -2 0 749.933 6.362 40 0 KKABRL Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(/C=C\c4ccc(NC(=O)c5ccc(N)cc5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2)cc1 ZINC000150396818 571476714 /nfs/dbraw/zinc/47/67/14/571476714.db2.gz MBAYXHSGMOCFTK-UPHRSURJSA-N -2 0 727.777 5.272 40 0 KKABRL O=C([O-])c1ccccc1N1C(=O)c2ccc(Oc3ccc(-c4ccc(Oc5ccc6c(c5)C(=O)N(c5ccccc5C(=O)[O-])C6=O)cc4)cc3)cc2C1=O ZINC000150407673 571480286 /nfs/dbraw/zinc/48/02/86/571480286.db2.gz PENMQRPNCHNGOX-UHFFFAOYSA-N -2 0 716.658 7.936 40 0 KKABRL C[C@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)cc2Cl)C1 ZINC000224144617 571485575 /nfs/dbraw/zinc/48/55/75/571485575.db2.gz ICNLVUULIKARAM-FUIDPUROSA-N -2 0 631.154 7.051 40 0 KKABRL COc1cc(C(c2c(=O)n(-c3ccccc3Cl)[n-]c2-c2ccccc2)c2c(=O)n(-c3ccccc3Cl)[n-]c2-c2ccccc2)ccc1O ZINC000150522893 571520185 /nfs/dbraw/zinc/52/01/85/571520185.db2.gz UHUUJHFYYIOJTQ-YTTGMZPUSA-N -2 0 675.572 8.592 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)c1 ZINC000224413502 571540925 /nfs/dbraw/zinc/54/09/25/571540925.db2.gz BJAUUDQHGFYJSE-XZOQPEGZSA-N -2 0 503.511 5.054 40 0 KKABRL Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)c(Cl)c2)cc1 ZINC000216325746 571594846 /nfs/dbraw/zinc/59/48/46/571594846.db2.gz OTDXKDMWMIDKDJ-UHFFFAOYSA-N -2 0 570.092 5.811 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Oc4ccccc4)cc3)o2)c1 ZINC000224651707 571595570 /nfs/dbraw/zinc/59/55/70/571595570.db2.gz LUVGSOCEWIAGFN-URLMMPGGSA-N -2 0 577.618 6.707 40 0 KKABRL COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1Cl ZINC000224070676 571606147 /nfs/dbraw/zinc/60/61/47/571606147.db2.gz FHMVPQHEQXBJCQ-FTJBHMTQSA-N -2 0 594.045 5.594 40 0 KKABRL Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1NC(=O)C(C)C ZINC000224109060 571611148 /nfs/dbraw/zinc/61/11/48/571611148.db2.gz WGEPZIPNESYNIP-SXOMAYOGSA-N -2 0 584.654 5.818 40 0 KKABRL COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1Cl ZINC000224971238 571635167 /nfs/dbraw/zinc/63/51/67/571635167.db2.gz WCEVPQGBXYWGIF-RPWUZVMVSA-N -2 0 549.992 5.577 40 0 KKABRL COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1NC(=O)C(C)(C)C ZINC000225114656 571648849 /nfs/dbraw/zinc/64/88/49/571648849.db2.gz MPAQLPZYADBOLA-RRPNLBNLSA-N -2 0 614.680 5.908 40 0 KKABRL CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1OC ZINC000225199174 571657176 /nfs/dbraw/zinc/65/71/76/571657176.db2.gz XAYZTXLLQXFUJL-KAYWLYCHSA-N -2 0 586.626 5.272 40 0 KKABRL COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1Cl ZINC000225254613 571662995 /nfs/dbraw/zinc/66/29/95/571662995.db2.gz PSFMTCLRWJSSOP-UIOOFZCWSA-N -2 0 607.044 5.153 40 0 KKABRL COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1Cl ZINC000225254685 571663077 /nfs/dbraw/zinc/66/30/77/571663077.db2.gz PSFMTCLRWJSSOP-IZZNHLLZSA-N -2 0 607.044 5.153 40 0 KKABRL CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000225559129 571921215 /nfs/dbraw/zinc/92/12/15/571921215.db2.gz KZTCAQWWXRDJEM-IZLXSDGUSA-N -2 0 584.654 5.302 40 0 KKABRL Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000225580379 571940110 /nfs/dbraw/zinc/94/01/10/571940110.db2.gz PGACVXRYSAGUNF-KAYWLYCHSA-N -2 0 570.627 5.048 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3cccc4ccccc43)o2)c1 ZINC000225713283 572042558 /nfs/dbraw/zinc/04/25/58/572042558.db2.gz SJZVRLQLSGTAMG-IHLOFXLRSA-N -2 0 606.660 5.893 40 0 KKABRL 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-] ZINC000299888828 572142245 /nfs/dbraw/zinc/14/22/45/572142245.db2.gz ZESGNAJSBDILTB-CHEBFCMKSA-N -3 0 660.801 6.131 40 0 KKABRL COc1cccc(C)c1C(=O)O[C@H]1[C@@H](C)O[C@@H](O[C@@H]2CCC[C@@H]3[C@@H]2C=C[C@@H]2CCCC/C=C/[C@@H]4C=C(C(=O)[O-])[C@H](C)C[C@@]45OC(=O)C(=C5[O-])OC(=O)[C@]32C)C[C@H]1O ZINC000252515536 572262057 /nfs/dbraw/zinc/26/20/57/572262057.db2.gz LFHJFVMNBDWRFW-RMRBFMOESA-N -2 0 790.903 6.424 40 0 biogenic,in-vitro KKABRL COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408630521 572286311 /nfs/dbraw/zinc/28/63/11/572286311.db2.gz AYNKPVMYZAEMIQ-FMCGGJTJSA-N -2 0 568.007 5.637 40 0 KKABRL COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)[O-])o1 ZINC000408631188 572287130 /nfs/dbraw/zinc/28/71/30/572287130.db2.gz CNUATJSOJTVKEJ-JJFYIABZSA-N -2 0 603.436 6.556 40 0 KKABRL COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Cl)cc(Br)c2[O-])C(=O)[O-])n[nH]1 ZINC000408631429 572287587 /nfs/dbraw/zinc/28/75/87/572287587.db2.gz ITVRMYGTTZMCSN-RZNTYIFUSA-N -2 0 517.188 5.473 40 0 KKABRL O=C([O-])/C(=C/c1ccc(OCc2ccc(C(=O)[O-])cc2)c(Br)c1)Sc1nc2ccccc2[nH]1 ZINC000408632621 572288959 /nfs/dbraw/zinc/28/89/59/572288959.db2.gz FVPYIQKBZMRBDE-MTJSOVHGSA-N -2 0 525.380 5.820 40 0 KKABRL COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(I)c([O-])c(I)c2)C(=O)[O-])n[nH]1 ZINC000408632888 572289403 /nfs/dbraw/zinc/28/94/03/572289403.db2.gz URHVWJGFXWIWNX-NSIKDUERSA-N -2 0 655.639 5.266 40 0 KKABRL O=C([O-])/C(=C/c1ccc(OCc2ccc(C(=O)[O-])cc2)c(Br)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408633426 572290029 /nfs/dbraw/zinc/29/00/29/572290029.db2.gz KLSIDBWYVNDEDF-MTJSOVHGSA-N -2 0 587.835 6.648 40 0 KKABRL CCn1c(S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633702 572290467 /nfs/dbraw/zinc/29/04/67/572290467.db2.gz OQEUDNXTTCINHG-IWIPYMOSSA-N -2 0 566.035 6.122 40 0 KKABRL CCn1c(S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633752 572290580 /nfs/dbraw/zinc/29/05/80/572290580.db2.gz OYLUIETZLQWMHM-MXAYSNPKSA-N -2 0 561.616 5.477 40 0 KKABRL COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)[O-])o1 ZINC000408633861 572290711 /nfs/dbraw/zinc/29/07/11/572290711.db2.gz QASNNOIYLNVZBS-GRSHGNNSSA-N -2 0 533.345 6.228 40 0 KKABRL COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000408633948 572290864 /nfs/dbraw/zinc/29/08/64/572290864.db2.gz ODRKXPXHFBFWBV-MTJSOVHGSA-N -2 0 573.410 6.547 40 0 KKABRL CCn1c(S/C(=C\c2cc(I)c([O-])c(I)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634512 572291634 /nfs/dbraw/zinc/29/16/34/572291634.db2.gz VPHFSCVHIVINDU-IDUWFGFVSA-N -2 0 679.274 5.115 40 0 KKABRL CCn1c(S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408635069 572292216 /nfs/dbraw/zinc/29/22/16/572292216.db2.gz YMIZHCWSWLTGED-UCQKPKSFSA-N -2 0 614.905 6.876 40 0 KKABRL COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)c([O-])c(Br)c2)C(=O)[O-])o1 ZINC000408635240 572292285 /nfs/dbraw/zinc/29/22/85/572292285.db2.gz ZMOWUECEDCYFSP-NSIKDUERSA-N -2 0 562.623 5.847 40 0 KKABRL CCn1c(S/C(=C\c2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408635286 572292468 /nfs/dbraw/zinc/29/24/68/572292468.db2.gz ZWERUFTVCHLDFT-ROTLSHHCSA-N -2 0 626.087 6.139 40 0 KKABRL CCOc1cc(C(=O)[O-])ccc1-c1nn(Cc2ccccc2)c(-c2cccc(OC)c2)c1CCC(=O)[O-] ZINC000257285176 572314482 /nfs/dbraw/zinc/31/44/82/572314482.db2.gz PFYYDDMUQKQOAS-UHFFFAOYSA-N -2 0 500.551 5.388 40 0 KKABRL CC(=O)[C@@H](N=Nc1cc(S(=O)(=O)[O-])c(-c2cc(C)c(N=N[C@H](C(C)=O)C(=O)Nc3ccccc3)cc2S(=O)(=O)[O-])cc1C)C(=O)Nc1ccccc1 ZINC000095832023 1069687820 /nfs/dbraw/zinc/68/78/20/1069687820.db2.gz ZXMBRABNRTUDRI-SZBABRPCSA-N -2 0 748.796 5.824 40 0 KKABRL COC(=O)c1cc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[n-]n(-c4ccccc4)c3=O)o2)ccc1Cl ZINC000108423102 1069717788 /nfs/dbraw/zinc/71/77/88/1069717788.db2.gz UNDFIWCQRNOTKM-UHFFFAOYSA-N -2 0 595.055 6.966 40 0 KKABRL CCOC(=O)c1cc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[n-]n(-c4ccccc4)c3=O)o2)ccc1Cl ZINC000108423105 1069717735 /nfs/dbraw/zinc/71/77/35/1069717735.db2.gz WZXZAPUIQMYCMC-UHFFFAOYSA-N -2 0 609.082 7.356 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2ccccc2)o1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423142 1069718505 /nfs/dbraw/zinc/71/85/05/1069718505.db2.gz UOYYZUCGFDRABG-UHFFFAOYSA-N -2 0 502.574 6.526 40 0 KKABRL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(C)=O ZINC000108423297 1069720148 /nfs/dbraw/zinc/72/01/48/1069720148.db2.gz QLIXZTAAFZHKLQ-UHFFFAOYSA-N -2 0 524.577 5.200 40 0 KKABRL CCC(=O)Oc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OC ZINC000108423303 1069720169 /nfs/dbraw/zinc/72/01/69/1069720169.db2.gz QQZOQOWVSJYNNX-UHFFFAOYSA-N -2 0 538.604 5.590 40 0 KKABRL CCOc1c(OC)cccc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423356 1069720187 /nfs/dbraw/zinc/72/01/87/1069720187.db2.gz ZVHFZBGIDNKIRG-UHFFFAOYSA-N -2 0 510.594 5.674 40 0 KKABRL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(C)C ZINC000108423327 1069720414 /nfs/dbraw/zinc/72/04/14/1069720414.db2.gz PLGXSVRACKQSMW-UHFFFAOYSA-N -2 0 524.621 6.062 40 0 KKABRL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc(Br)c1OC(C)=O ZINC000108423400 1069720835 /nfs/dbraw/zinc/72/08/35/1069720835.db2.gz IHFLWGKXZJXVIM-UHFFFAOYSA-N -2 0 617.500 6.353 40 0 KKABRL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc(Br)c1OCC(C)C ZINC000108423380 1069721039 /nfs/dbraw/zinc/72/10/39/1069721039.db2.gz GVDXYENWJYMPFL-UHFFFAOYSA-N -2 0 617.544 7.072 40 0 KKABRL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc(Cl)c1O ZINC000108423420 1069721071 /nfs/dbraw/zinc/72/10/71/1069721071.db2.gz WUVVOKMRTOTXBP-UHFFFAOYSA-N -2 0 531.012 6.024 40 0 KKABRL COC(=O)c1ccc(-c2ccc(C(c3c(=O)[nH][n-]c3-c3ccc(C)cc3)c3c(=O)[nH][n-]c3-c3ccc(C)cc3)o2)cc1 ZINC000409368912 1070892546 /nfs/dbraw/zinc/89/25/46/1070892546.db2.gz SBQCAZVPKIFNAU-UHFFFAOYSA-N -2 0 560.610 6.722 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1 ZINC000409373727 1070896731 /nfs/dbraw/zinc/89/67/31/1070896731.db2.gz YMSMYTOWSHYIHL-UHFFFAOYSA-N -2 0 769.321 10.086 40 0 KKABRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000095627884 1071277248 /nfs/dbraw/zinc/27/72/48/1071277248.db2.gz IUCHKMAZAWJNBJ-VVABIDNCSA-N -2 0 632.835 5.150 40 0 biogenic,in-vitro KKABRL CCCCCCO[C@@H]1C=CC=C[C@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408736947 1071554559 /nfs/dbraw/zinc/55/45/59/1071554559.db2.gz FCAHGESHPRPTJC-VSGBNLITSA-N -2 0 538.692 6.926 40 0 KKABRL Cn1c([O-])c(C(c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409094999 1072242004 /nfs/dbraw/zinc/24/20/04/1072242004.db2.gz GSNNHWKQFYRIBQ-UHFFFAOYSA-N -2 0 641.986 5.351 40 0 KKABRL Cn1c([O-])c(C(c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409089424 1072288868 /nfs/dbraw/zinc/28/88/68/1072288868.db2.gz MIVSUFZBADYQLZ-UHFFFAOYSA-N -2 0 686.437 5.460 40 0 KKABRL COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000409087838 1072303375 /nfs/dbraw/zinc/30/33/75/1072303375.db2.gz KIHNHMHPABDYAF-UHFFFAOYSA-N -2 0 672.012 5.359 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccc(Cl)cc3Cl)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409374062 1072640544 /nfs/dbraw/zinc/64/05/44/1072640544.db2.gz XCNXYBORMLBBEP-UHFFFAOYSA-N -2 0 571.464 8.242 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000409369597 1072657484 /nfs/dbraw/zinc/65/74/84/1072657484.db2.gz QNJOCDJZOGCEJE-UHFFFAOYSA-N -2 0 700.033 9.069 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2cn(Cc3ccccc3)c3ccccc23)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409369253 1072660278 /nfs/dbraw/zinc/66/02/78/1072660278.db2.gz JCWZYKXYQSVZIE-UHFFFAOYSA-N -2 0 565.677 7.678 40 0 KKABRL CCOc1ccc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1OC ZINC000409367588 1072669435 /nfs/dbraw/zinc/66/94/35/1072669435.db2.gz FSKQIOSHGUEGPO-UHFFFAOYSA-N -2 0 510.594 6.082 40 0 KKABRL O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Oc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)cc1 ZINC000020478345 1073198675 /nfs/dbraw/zinc/19/86/75/1073198675.db2.gz FHIHXBGTHBFJNK-KIHHCIJBSA-N -2 0 508.571 5.138 40 0 KKABRL 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 ZINC000067902648 290714874 /nfs/dbraw/zinc/71/48/74/290714874.db2.gz PUOQHFWXBKTHST-WRBZEYRASA-N -2 0 632.835 5.006 40 0 biogenic,in-vitro KKABRL Cc1c(Cl)c(C)c(Sc2c(C)c(Cl)c(C)c(Br)c2[O-])c([O-])c1Br ZINC000001700227 551689930 /nfs/dbraw/zinc/68/99/30/551689930.db2.gz YUOXVDBYXDFWEV-UHFFFAOYSA-N -2 0 501.067 7.314 40 0 KKABRL O=C([O-])c1cc(C(=O)Nc2cccc3ccccc32)c(C(=O)[O-])cc1C(=O)Nc1cccc2ccccc21 ZINC000001741208 551691500 /nfs/dbraw/zinc/69/15/00/551691500.db2.gz LHHLNLWPTBMKFJ-UHFFFAOYSA-N -2 0 504.498 5.894 40 0 KKABRL Cc1ccc(-n2[n-]c(-c3ccccc3)c(Cc3c(=O)n(-c4ccc(C)cc4)[n-]c3-c3ccccc3)c2=O)cc1 ZINC000002779929 552188281 /nfs/dbraw/zinc/18/82/81/552188281.db2.gz LVRICQCUIHRTNE-UHFFFAOYSA-N -2 0 512.613 6.599 40 0 KKABRL 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(c2ccc(C(=O)[O-])cc2)C(=O)[C@H]13 ZINC000012659641 553411518 /nfs/dbraw/zinc/41/15/18/553411518.db2.gz WRODMTDCIBOFJL-FRLYLZDFSA-N -2 0 519.638 5.400 40 0 KKABRL 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 ZINC000077269296 553655283 /nfs/dbraw/zinc/65/52/83/553655283.db2.gz PUOQHFWXBKTHST-MIKDSEELSA-N -2 0 632.835 5.006 40 0 biogenic,in-vitro KKABRL CC1(C)c2c(ccc3ccccc23)N(CCCCS(=O)(=O)[O-])/C1=C/C=C/CC/C=C/[C@@H]1N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c2C1(C)C ZINC000094303277 553696408 /nfs/dbraw/zinc/69/64/08/553696408.db2.gz HUZZMRHBMWEDFU-VZUVMFTGSA-N -2 0 757.031 9.370 40 0 in-vitro KKABRL O=c1c(C(c2c(=O)n(-c3ccc(Cl)c(Cl)c3)[n-]c2-c2ccccc2)c2ccccc2)c(-c2ccccc2)[n-]n1-c1ccc(Cl)c(Cl)c1 ZINC000097959921 553867071 /nfs/dbraw/zinc/86/70/71/553867071.db2.gz FQQLOBHOQIKHQH-UHFFFAOYSA-N -2 0 698.437 9.772 40 0 KKABRL 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-] ZINC000036664995 554230466 /nfs/dbraw/zinc/23/04/66/554230466.db2.gz HRFCWQXRUTXTQE-ZJZGAYNASA-N -2 0 520.626 5.629 40 0 KKABRL CSc1ccc([C@H](c2c([O-])c3cccc(-c4ccccc4)c3[nH]c2=O)c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)cc1 ZINC000100249346 554262000 /nfs/dbraw/zinc/26/20/00/554262000.db2.gz FFMUDKAAAYNVQQ-WJOKGBTCSA-N -2 0 608.719 7.813 40 0 biogenic,in-vitro KKABRL O=C([O-])c1c(-c2cccs2)csc1NC(=O)CCCCC(=O)Nc1scc(-c2cccs2)c1C(=O)[O-] ZINC000043196775 554297740 /nfs/dbraw/zinc/29/77/40/554297740.db2.gz USLUSWIVVBUXLU-UHFFFAOYSA-N -2 0 560.700 6.801 40 0 KKABRL CCOc1ccc(I)cc1C(c1c(=O)n(C)[n-]c1-c1ccccc1)c1c(=O)n(C)[n-]c1-c1ccccc1 ZINC000101603062 554804848 /nfs/dbraw/zinc/80/48/48/554804848.db2.gz VGWDRVRDTSAJFL-QHCPKHFHSA-N -2 0 606.464 5.670 40 0 KKABRL CCOc1c(Cl)cc(C(c2c(C)[n-]n(-c3ccc(F)cc3)c2=O)c2c(C)[n-]n(-c3ccc(F)cc3)c2=O)cc1OC ZINC000101603210 554804861 /nfs/dbraw/zinc/80/48/61/554804861.db2.gz TVHCWHYCRQFWAI-MHZLTWQESA-N -2 0 581.019 6.193 40 0 KKABRL Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Br)cc2)c1=O)c1ccccc1 ZINC000101620067 554808620 /nfs/dbraw/zinc/80/86/20/554808620.db2.gz DJXZXKNKWNPWKQ-VWLOTQADSA-N -2 0 594.307 6.379 40 0 KKABRL O=C1Sc2c3c1cccc3c(S(=O)(=O)[N-]c1ccc(Cl)cc1)cc2S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000102628955 554988754 /nfs/dbraw/zinc/98/87/54/554988754.db2.gz FSFWXQCBQNBFDC-UHFFFAOYSA-N -2 0 565.481 5.994 40 0 KKABRL CCOc1ccccc1NC(=O)C([O-])=CC(=O)c1sc([N-]c2nnc(-c3ccc(Cl)c(Cl)c3)o2)nc1C ZINC000102954630 555173457 /nfs/dbraw/zinc/17/34/57/555173457.db2.gz QFXDYDVJPDBBEO-UHFFFAOYSA-N -2 0 560.419 5.731 40 0 KKABRL COC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@](C)(O)[C@H](C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CC(=O)[O-] ZINC000514288223 560035419 /nfs/dbraw/zinc/03/54/19/560035419.db2.gz XHIZTTHXBFOZAS-PIZDEICXSA-N -2 0 532.718 5.697 40 0 biogenic,in-vitro KKABRL O=C([O-])CSCc1cc2c(O)c(c1)Cc1cc(CSCC(=O)[O-])cc(c1O)Cc1cc(CSCC(=O)[O-])cc(c1O)Cc1cc(CSCC(=O)[O-])cc(c1O)C2 ZINC000150439321 562843426 /nfs/dbraw/zinc/84/34/26/562843426.db2.gz SAJBEQRPUQAAGE-UHFFFAOYSA-N -4 0 841.016 6.457 40 0 KKABRL COc1ccc(C(c2c(C)[n-]n(-c3ccc(Cl)c(Cl)c3)c2=O)c2c(C)[n-]n(-c3ccc(Cl)c(Cl)c3)c2=O)cc1OC ZINC000150376229 571466424 /nfs/dbraw/zinc/46/64/24/571466424.db2.gz YAOSYJSWLJBNSH-UHFFFAOYSA-N -2 0 634.347 7.897 40 0 KKABRL Cc1ccccc1-n1c([O-])c(C(c2ccncc2)c2c([O-])n(-c3ccccc3C)c(=S)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)c1=S ZINC000150381642 571467044 /nfs/dbraw/zinc/46/70/44/571467044.db2.gz FJHFKHWYWZPARU-UHFFFAOYSA-N -2 0 709.853 7.632 40 0 KKABRL O=C([O-])C[C@@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383296 571467722 /nfs/dbraw/zinc/46/77/22/571467722.db2.gz DFKHYOVXCDTUOR-PVXQIPPMSA-N -2 0 720.891 7.706 40 0 KKABRL COc1c([N-]S(=O)(=O)c2ccccc2)cc2c3c(cccc31)/C(=C1/Cc3cccc4c3c1cc([N-]S(=O)(=O)c1ccccc1)c4OC)C2 ZINC000150384145 571468121 /nfs/dbraw/zinc/46/81/21/571468121.db2.gz HYHGSYLXLXLJBA-KTMFPKCZSA-N -2 0 674.800 7.635 40 0 KKABRL CC(C)(C)OC(=O)N[C@@](CCC(=O)[O-])(Cc1ccccc1)C(=O)N[C@](CCC(=O)[O-])(Cc1ccccc1)C(=O)OCc1ccccc1 ZINC000150399811 571477804 /nfs/dbraw/zinc/47/78/04/571477804.db2.gz AGWFXYIMLBJQMD-MPQUPPDSSA-N -2 0 646.737 5.063 40 0 KKABRL Nc1ccc(S(=O)(=O)[N-]c2nc(/C=C\c3ccccc3)cc(-c3cc(/C=C\c4ccccc4)nc([N-]S(=O)(=O)c4ccc(N)cc4)n3)n2)cc1 ZINC000150406206 571479618 /nfs/dbraw/zinc/47/96/18/571479618.db2.gz FVYLIPJYKCSQBU-WHYMJUELSA-N -2 0 702.822 6.040 40 0 KKABRL O=C(c1cc(Br)c([O-])c(Br)c1)c1ccccc1C(=O)c1cc(Br)c([O-])c(Br)c1 ZINC000150410604 571482946 /nfs/dbraw/zinc/48/29/46/571482946.db2.gz NYYZIFLEJSLASL-UHFFFAOYSA-N -2 0 633.912 6.610 40 0 KKABRL CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000224349776 571527902 /nfs/dbraw/zinc/52/79/02/571527902.db2.gz ZKNYFZJMPXDGQO-JWQCQUIFSA-N -2 0 513.575 5.478 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)c1 ZINC000224413420 571540922 /nfs/dbraw/zinc/54/09/22/571540922.db2.gz BJAUUDQHGFYJSE-DHIUTWEWSA-N -2 0 503.511 5.054 40 0 KKABRL CCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000223835153 571558806 /nfs/dbraw/zinc/55/88/06/571558806.db2.gz UNGJNJGUOUGDPY-JWQCQUIFSA-N -2 0 529.574 5.314 40 0 KKABRL COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1Cl ZINC000224070730 571606208 /nfs/dbraw/zinc/60/62/08/571606208.db2.gz FHMVPQHEQXBJCQ-IZZNHLLZSA-N -2 0 594.045 5.594 40 0 KKABRL COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)cc2)cc1 ZINC000224754370 571614145 /nfs/dbraw/zinc/61/41/45/571614145.db2.gz BAZYBTDDFGCQCM-LOYHVIPDSA-N -2 0 607.644 6.716 40 0 KKABRL Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1Br ZINC000224942038 571632326 /nfs/dbraw/zinc/63/23/26/571632326.db2.gz MOBDCDVWODKIHI-DNQXCXABSA-N -2 0 578.444 5.986 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)COc4ccccc4)cc3)o2)c1 ZINC000225085814 571645861 /nfs/dbraw/zinc/64/58/61/571645861.db2.gz FSTJCTHTGYGGCF-FIRIVFDPSA-N -2 0 634.670 5.933 40 0 KKABRL CC(C)C(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1Cl ZINC000225142771 571651561 /nfs/dbraw/zinc/65/15/61/571651561.db2.gz QOZGAJAIVVHGKE-UIOOFZCWSA-N -2 0 605.072 6.163 40 0 KKABRL CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1OC ZINC000225199100 571657146 /nfs/dbraw/zinc/65/71/46/571657146.db2.gz XAYZTXLLQXFUJL-SXOMAYOGSA-N -2 0 586.626 5.272 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OC4CCCC4)cc3)o2)c1 ZINC000225380507 571747789 /nfs/dbraw/zinc/74/77/89/571747789.db2.gz RVEWFVFLHAJLOO-WUFINQPMSA-N -2 0 569.639 6.237 40 0 KKABRL Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1 ZINC000225637640 571989434 /nfs/dbraw/zinc/98/94/34/571989434.db2.gz YOLKGVDLONRZNG-VSGBNLITSA-N -2 0 584.654 5.356 40 0 KKABRL Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000225694734 572028078 /nfs/dbraw/zinc/02/80/78/572028078.db2.gz QKDPFEVQTFRZEJ-RRPNLBNLSA-N -2 0 570.627 5.048 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3cccc4ccccc43)o2)c1 ZINC000225713307 572042547 /nfs/dbraw/zinc/04/25/47/572042547.db2.gz SJZVRLQLSGTAMG-XZWHSSHBSA-N -2 0 606.660 5.893 40 0 KKABRL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)ccc2Cl)c(C)c1 ZINC000408545714 572220586 /nfs/dbraw/zinc/22/05/86/572220586.db2.gz MVNPCDQNLYRJMG-UHFFFAOYSA-N -2 0 577.109 5.267 40 0 KKABRL COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)cc4)c3)cc2)c(OC)c1 ZINC000408547349 572225717 /nfs/dbraw/zinc/22/57/17/572225717.db2.gz IRNXNYKGPYMCSM-UHFFFAOYSA-N -2 0 616.117 5.520 40 0 KKABRL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccc(Cl)cc1Cl ZINC000248136076 572254873 /nfs/dbraw/zinc/25/48/73/572254873.db2.gz CQKHJPSJMNBZNB-WLNZHLEZSA-N -2 0 561.513 7.388 40 0 KKABRL COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Cl)cc(Br)c2[O-])C(=O)[O-])o1 ZINC000408631265 572287273 /nfs/dbraw/zinc/28/72/73/572287273.db2.gz CUNCKEWWFMYVFV-RZNTYIFUSA-N -2 0 518.172 5.738 40 0 KKABRL COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C(=O)[O-])o2)c1 ZINC000408631127 572287102 /nfs/dbraw/zinc/28/71/02/572287102.db2.gz CGLCRBBKLXSEIW-JAIQZWGSSA-N -2 0 528.926 5.583 40 0 KKABRL COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C(=O)[O-])n[nH]1 ZINC000408631229 572287146 /nfs/dbraw/zinc/28/71/46/572287146.db2.gz GODNNAJVQRHBQR-UUYOSTAYSA-N -2 0 537.981 5.629 40 0 KKABRL O=C([O-])/C(=C/c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408631715 572287900 /nfs/dbraw/zinc/28/79/00/572287900.db2.gz BAROQQNFQLEFLN-ZDLGFXPLSA-N -2 0 503.319 6.219 40 0 KKABRL COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)cc(Cl)c3[O-])C(=O)[O-])o2)c1 ZINC000408633864 572290760 /nfs/dbraw/zinc/29/07/60/572290760.db2.gz QBPJKAGOUGRCFH-UUASQNMZSA-N -2 0 513.753 5.093 40 0 KKABRL COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408633956 572290840 /nfs/dbraw/zinc/29/08/40/572290840.db2.gz QIQZGUWZGFWANG-MYKKPKGFSA-N -2 0 564.572 5.257 40 0 KKABRL CCOc1cc(C(=O)[O-])ccc1-c1nn(Cc2ccccc2)c(-c2ccc(Br)cc2)c1CCC(=O)[O-] ZINC000257277027 572313506 /nfs/dbraw/zinc/31/35/06/572313506.db2.gz NWDSZEUHAYTMEO-UHFFFAOYSA-N -2 0 549.421 6.142 40 0 KKABRL CCCOc1cc(CCC(=O)[O-])ccc1-c1nn(CCc2ccccc2)c(-c2ccc(Br)cc2)c1CCC(=O)[O-] ZINC000257298951 572315733 /nfs/dbraw/zinc/31/57/33/572315733.db2.gz ROANRCDZDDEVFC-UHFFFAOYSA-N -2 0 605.529 7.046 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2cccc(Cl)c2)o1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423074 1069717384 /nfs/dbraw/zinc/71/73/84/1069717384.db2.gz AGVQPIZLGKRVHG-UHFFFAOYSA-N -2 0 537.019 7.180 40 0 KKABRL CCCOC(=O)c1cccc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[n-]n(-c4ccccc4)c3=O)o2)c1 ZINC000108423121 1069718356 /nfs/dbraw/zinc/71/83/56/1069718356.db2.gz WXNLTOLEZOLZMB-UHFFFAOYSA-N -2 0 588.664 7.093 40 0 KKABRL CCCCOc1ccccc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423225 1069719022 /nfs/dbraw/zinc/71/90/22/1069719022.db2.gz MAHSWKUHFVBUPM-UHFFFAOYSA-N -2 0 508.622 6.445 40 0 KKABRL CCCOc1ccc(Cl)cc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423208 1069719437 /nfs/dbraw/zinc/71/94/37/1069719437.db2.gz IKKBOXUSCLXIMD-UHFFFAOYSA-N -2 0 529.040 6.708 40 0 KKABRL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc(Cl)c1OCC ZINC000108423425 1069720884 /nfs/dbraw/zinc/72/08/84/1069720884.db2.gz TUQYZOHZMAWVTK-UHFFFAOYSA-N -2 0 559.066 6.717 40 0 KKABRL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc(Br)c1O ZINC000108423391 1069720950 /nfs/dbraw/zinc/72/09/50/1069720950.db2.gz OIOILHMYRKEBKH-UHFFFAOYSA-N -2 0 561.436 5.743 40 0 KKABRL COc1cccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)c1OC(C)C ZINC000108423461 1069721972 /nfs/dbraw/zinc/72/19/72/1069721972.db2.gz BSESKHREGLMFDP-UHFFFAOYSA-N -2 0 524.621 6.062 40 0 KKABRL CCCC[C@@H](CC)CC(C[C@H](CC)CCCC)(C(=O)[O-])[C@@](O)(C(=O)[O-])[C@H](C[C@@H](CC)CCCC)C(=O)[O-] ZINC000604971567 1069784680 /nfs/dbraw/zinc/78/46/80/1069784680.db2.gz OCJMTWHSOUTVMO-JVAPICPSSA-N -3 0 528.771 7.393 40 0 KKABRL CCCCCCO[C@H]1C=CC=C[C@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408736944 1070951340 /nfs/dbraw/zinc/95/13/40/1070951340.db2.gz FCAHGESHPRPTJC-IZLXSDGUSA-N -2 0 538.692 6.926 40 0 KKABRL O=C([O-])c1ccc(CSc2nc3ccc(NC(=O)c4c(Br)c(Br)c(Br)c(Br)c4C(=O)[O-])cc3s2)cc1 ZINC000408748749 1071689814 /nfs/dbraw/zinc/68/98/14/1071689814.db2.gz CANZJGJQMGTGRR-UHFFFAOYSA-N -2 0 780.108 8.287 40 0 KKABRL Cn1c([O-])c(C(c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409064532 1072014716 /nfs/dbraw/zinc/01/47/16/1072014716.db2.gz DRSUZBLKSYVFGT-UHFFFAOYSA-N -2 0 714.433 5.054 40 0 KKABRL COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000409064003 1072018895 /nfs/dbraw/zinc/01/88/95/1072018895.db2.gz BDYYGMJODVFHPF-UHFFFAOYSA-N -2 0 716.463 5.468 40 0 KKABRL CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(I)cc1 ZINC000409075922 1072056140 /nfs/dbraw/zinc/05/61/40/1072056140.db2.gz VKPNMPBXVRZTLU-UHFFFAOYSA-N -2 0 787.496 5.156 40 0 KKABRL Cn1c([O-])c(C(c2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409073435 1072075718 /nfs/dbraw/zinc/07/57/18/1072075718.db2.gz YUGLLZPLWVFSPY-UHFFFAOYSA-N -2 0 730.888 5.569 40 0 KKABRL CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccccc1Cl ZINC000409073204 1072078135 /nfs/dbraw/zinc/07/81/35/1072078135.db2.gz POVYMLSAOIJSRA-UHFFFAOYSA-N -2 0 696.045 5.205 40 0 KKABRL CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000409072003 1072086282 /nfs/dbraw/zinc/08/62/82/1072086282.db2.gz UBQJCNBHGNAIHP-UHFFFAOYSA-N -2 0 696.045 5.205 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(I)cc2)cc1 ZINC000409372874 1072643975 /nfs/dbraw/zinc/64/39/75/1072643975.db2.gz PHGVSHIFJRKNTR-UHFFFAOYSA-N -2 0 562.411 6.280 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc(I)c(OCc3ccc(Cl)cc3)c(I)c2)cc1 ZINC000409370646 1072652401 /nfs/dbraw/zinc/65/24/01/1072652401.db2.gz BTKMPOFZKJUZOU-UHFFFAOYSA-N -2 0 828.876 9.117 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc(I)c(OCc3ccccc3Cl)c(I)c2)cc1 ZINC000409370489 1072653438 /nfs/dbraw/zinc/65/34/38/1072653438.db2.gz RSQJHXXCUWTJAI-UHFFFAOYSA-N -2 0 828.876 9.117 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(N(C)C)c(Br)c2)cc1 ZINC000409370525 1072653445 /nfs/dbraw/zinc/65/34/45/1072653445.db2.gz SHUCQVYBBVJOKF-UHFFFAOYSA-N -2 0 558.480 6.504 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(Cl)cc2Cl)cc1 ZINC000409369648 1072658040 /nfs/dbraw/zinc/65/80/40/1072658040.db2.gz ULBZXIFIVIXAFQ-UHFFFAOYSA-N -2 0 505.405 6.982 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)ccc1OCc1cccc2ccccc21 ZINC000409369304 1072658466 /nfs/dbraw/zinc/65/84/66/1072658466.db2.gz KEUUNLZQMUFVCO-UHFFFAOYSA-N -2 0 622.725 8.416 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000409368940 1072661957 /nfs/dbraw/zinc/66/19/57/1072661957.db2.gz TUESQFMQDDLUSL-UHFFFAOYSA-N -2 0 655.582 8.960 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(OCc3ccccc3Cl)c(Br)c2)cc1 ZINC000409368275 1072664958 /nfs/dbraw/zinc/66/49/58/1072664958.db2.gz QZHAIZGNZVMUMO-UHFFFAOYSA-N -2 0 655.980 8.670 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000409367865 1072667779 /nfs/dbraw/zinc/66/77/79/1072667779.db2.gz IOSZLIZANUBWSG-UHFFFAOYSA-N -2 0 611.529 8.561 40 0 KKABRL COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4)c3)cc2)c(OC)c1 ZINC000409411149 1072798840 /nfs/dbraw/zinc/79/88/40/1072798840.db2.gz DIOOHZJNVUUCRR-UHFFFAOYSA-N -2 0 602.090 5.211 40 0 KKABRL COc1ccccc1[N-]S(=O)(=O)c1ccc(Sc2ccc(S(=O)(=O)[N-]c3ccccc3OC)cc2)cc1 ZINC000003185176 552301426 /nfs/dbraw/zinc/30/14/26/552301426.db2.gz IBSOQROPZRTCHQ-UHFFFAOYSA-N -2 0 556.687 5.457 40 0 KKABRL O=C([O-])/C(=C/C=C/c1ccccc1)c1csc(-c2nc(/C(=C\C=C/c3ccccc3)C(=O)[O-])cs2)n1 ZINC000005810458 552509809 /nfs/dbraw/zinc/50/98/09/552509809.db2.gz UJBUSAZATHWVAW-BRCBFUBISA-N -2 0 512.612 6.629 40 0 KKABRL 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(c2ccc(C(=O)[O-])cc2)C(=O)[C@H]13 ZINC000012659642 553411476 /nfs/dbraw/zinc/41/14/76/553411476.db2.gz WRODMTDCIBOFJL-FKNQONRQSA-N -2 0 519.638 5.400 40 0 KKABRL O=C([O-])c1ccc(Oc2cccc(N3C(=O)c4c(c(Br)c(Br)c(Br)c4Br)C3=O)c2)cc1C(=O)[O-] ZINC000098023031 554120300 /nfs/dbraw/zinc/12/03/00/554120300.db2.gz BSTBEJMYTKJLII-UHFFFAOYSA-N -2 0 718.930 6.726 40 0 KKABRL O=C([O-])c1ccc(N2C(=O)c3ccc(Oc4cccc(Oc5ccc6c(c5)C(=O)N(c5ccc(C(=O)[O-])c(O)c5)C6=O)c4)cc3C2=O)cc1O ZINC000098043412 554127081 /nfs/dbraw/zinc/12/70/81/554127081.db2.gz VGJFRXGDEOGBTA-UHFFFAOYSA-N -2 0 672.558 5.680 40 0 KKABRL CCc1ccc([C@H](c2c([O-])c3cccc(-c4ccccc4)c3[nH]c2=O)c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)cc1 ZINC000100249330 554261983 /nfs/dbraw/zinc/26/19/83/554261983.db2.gz FEOUZTHPXRJPIX-JGCGQSQUSA-N -2 0 590.679 7.653 40 0 biogenic,in-vitro KKABRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1cccc(O)c1 ZINC000100535604 554411956 /nfs/dbraw/zinc/41/19/56/554411956.db2.gz HALGWFHXEHLBMK-UKILVPOCSA-N -2 0 521.404 6.070 40 0 KKABRL Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)ccc2Cl)c1 ZINC000060028709 554494848 /nfs/dbraw/zinc/49/48/48/554494848.db2.gz PBNZDXXADOIMOF-UHFFFAOYSA-N -2 0 600.122 5.218 40 0 KKABRL O=C([O-])c1ccc(OCCCc2ccc(OCCCCOc3ccccc3)cc2)c(C(=O)N[C@H]2CCC[C@@H](C(=O)[O-])C2)c1 ZINC000064857654 554517987 /nfs/dbraw/zinc/51/79/87/554517987.db2.gz GKPAULTWHHPIHX-VPUSJEBWSA-N -2 0 589.685 6.008 40 0 in-vitro KKABRL O=c1c(C(c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c2ccc(Cl)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100950219 554537188 /nfs/dbraw/zinc/53/71/88/554537188.db2.gz BLXDHYHPSODNRV-LQJZCPKCSA-N -2 0 595.102 7.558 40 0 KKABRL O=c1c(C(c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c2ccc(Cl)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100950218 554537207 /nfs/dbraw/zinc/53/72/07/554537207.db2.gz BLXDHYHPSODNRV-DNLKRGSKSA-N -2 0 595.102 7.558 40 0 KKABRL Cc1ccc(C(c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100950216 554537307 /nfs/dbraw/zinc/53/73/07/554537307.db2.gz FAJYIJCCLDRAFF-HEVIKAOCSA-N -2 0 574.684 7.213 40 0 KKABRL O=S(=O)([N-]c1ccc(Cc2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1)c1cc(Cl)ccc1Cl ZINC000100959907 554542180 /nfs/dbraw/zinc/54/21/80/554542180.db2.gz CJMPFZOCXSOAMY-UHFFFAOYSA-N -2 0 616.375 7.493 40 0 KKABRL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc(Br)c1O ZINC000101620442 554809130 /nfs/dbraw/zinc/80/91/30/554809130.db2.gz IIXABSQWENSRHU-VWLOTQADSA-N -2 0 561.436 5.331 40 0 KKABRL O=c1c(C(c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)c2ccccc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000101620371 554809147 /nfs/dbraw/zinc/80/91/47/554809147.db2.gz HSTHPJOETBUJJP-HKBQPEDESA-N -2 0 560.657 7.571 40 0 KKABRL Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Br)cc2)c1=O)c1cccc(O)c1 ZINC000102835692 555080000 /nfs/dbraw/zinc/08/00/00/555080000.db2.gz YIYRBZUWTLJTKS-VWLOTQADSA-N -2 0 610.306 6.085 40 0 KKABRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@](C)(CC(=O)[O-])[C@@H](C(C)(C)C(=O)[O-])CC[C@]43C)[C@@H]2[C@]1(C)O ZINC000231489448 560035999 /nfs/dbraw/zinc/03/59/99/560035999.db2.gz BGDQNRGNCKACFK-DHQNZFESSA-N -3 0 518.691 5.609 40 0 biogenic,in-vitro KKABRL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccccc4C)c3)cc2)c1 ZINC000109612831 571429545 /nfs/dbraw/zinc/42/95/45/571429545.db2.gz BXURIYXDFNOGMR-UHFFFAOYSA-N -2 0 595.699 5.175 40 0 KKABRL O=c1c(C(c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c2ccc(Cl)cc2Cl)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000150368300 571465400 /nfs/dbraw/zinc/46/54/00/571465400.db2.gz JXNHPZGUABBCRM-ZWXJPIIXSA-N -2 0 629.547 8.751 40 0 KKABRL O=c1c(C(c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c2ccc(Cl)cc2Cl)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000150368296 571465437 /nfs/dbraw/zinc/46/54/37/571465437.db2.gz JXNHPZGUABBCRM-ROJLCIKYSA-N -2 0 629.547 8.751 40 0 KKABRL O=c1c(C(c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c2ccc(Cl)cc2Cl)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000150368294 571465447 /nfs/dbraw/zinc/46/54/47/571465447.db2.gz JXNHPZGUABBCRM-AJQTZOPKSA-N -2 0 629.547 8.751 40 0 KKABRL CCN1c2ccc(S(=O)(=O)[O-])cc2C(C)(C)C1=CC=CC=CC=CC1=[N+](CCCCCC(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C ZINC000150385183 571468661 /nfs/dbraw/zinc/46/86/61/571468661.db2.gz CZWUESRDTYLNDE-UHFFFAOYSA-O -2 0 683.869 6.571 40 0 KKABRL CCOC(=O)c1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3ccc(C(=O)OCC)cc3)c3cccc4c3c2SC4=O)cc1 ZINC000150407472 571480248 /nfs/dbraw/zinc/48/02/48/571480248.db2.gz YJZBTZCEFIQJLZ-UHFFFAOYSA-N -2 0 640.717 5.041 40 0 KKABRL C[C@@H]1C[C@@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)cc2Cl)C1 ZINC000224144498 571485467 /nfs/dbraw/zinc/48/54/67/571485467.db2.gz ICNLVUULIKARAM-RUNALIAQSA-N -2 0 631.154 7.051 40 0 KKABRL CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000224349646 571527897 /nfs/dbraw/zinc/52/78/97/571527897.db2.gz ZKNYFZJMPXDGQO-DQEYMECFSA-N -2 0 513.575 5.478 40 0 KKABRL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)c(C)c4)c3)cc2)n1 ZINC000215932082 571588381 /nfs/dbraw/zinc/58/83/81/571588381.db2.gz NZWSRUOIMFUORJ-UHFFFAOYSA-N -2 0 600.122 5.218 40 0 KKABRL Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000224685878 571603822 /nfs/dbraw/zinc/60/38/22/571603822.db2.gz HXTLOVPXNYNPFE-IHLOFXLRSA-N -2 0 591.645 7.016 40 0 KKABRL CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)[O-])[C@@H](C)C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000218899569 571603916 /nfs/dbraw/zinc/60/39/16/571603916.db2.gz MOBQPYAZFMYGKM-MFIBOOTFSA-N -2 0 663.822 8.176 40 0 KKABRL COc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)cc2)cc1 ZINC000224754279 571614110 /nfs/dbraw/zinc/61/41/10/571614110.db2.gz BAZYBTDDFGCQCM-IHLOFXLRSA-N -2 0 607.644 6.716 40 0 KKABRL COc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)cc2)cc1 ZINC000224754227 571614142 /nfs/dbraw/zinc/61/41/42/571614142.db2.gz BAZYBTDDFGCQCM-KYJUHHDHSA-N -2 0 607.644 6.716 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)c1 ZINC000224882685 571626305 /nfs/dbraw/zinc/62/63/05/571626305.db2.gz FGBIJCQQAVFCPU-DHIUTWEWSA-N -2 0 535.965 5.274 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)c1 ZINC000225056820 571642714 /nfs/dbraw/zinc/64/27/14/571642714.db2.gz OZYZYPRPIHJOOS-IZZNHLLZSA-N -2 0 542.617 5.213 40 0 KKABRL Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000225694680 572028125 /nfs/dbraw/zinc/02/81/25/572028125.db2.gz QKDPFEVQTFRZEJ-SVBPBHIXSA-N -2 0 570.627 5.048 40 0 KKABRL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)cc1 ZINC000408548148 572228418 /nfs/dbraw/zinc/22/84/18/572228418.db2.gz PSVJICHQSTXLPM-UHFFFAOYSA-N -2 0 614.145 6.128 40 0 KKABRL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2C)c1=O)c1ccccc1Cl ZINC000247855258 572246615 /nfs/dbraw/zinc/24/66/15/572246615.db2.gz CKGVYFJWVYPNMR-WLNZHLEZSA-N -2 0 527.068 6.735 40 0 KKABRL CCn1c(S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408630685 572286451 /nfs/dbraw/zinc/28/64/51/572286451.db2.gz ADLOVJVYHXESEZ-ZMFRSBBQSA-N -2 0 591.642 5.486 40 0 KKABRL COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Cl)cc(Br)c3[O-])C(=O)[O-])o2)c1 ZINC000408634715 572291838 /nfs/dbraw/zinc/29/18/38/572291838.db2.gz WUEJVGHLEGRNPY-UUASQNMZSA-N -2 0 513.753 5.093 40 0 KKABRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@@]43C)[C@@H]2C1 ZINC000248332072 574412840 /nfs/dbraw/zinc/41/28/40/574412840.db2.gz IDGXIXSKISLYAC-UEGFETOMSA-N -2 0 502.692 5.269 40 0 endogenous,in-man KKABRL CCOC(=O)COc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OC ZINC000108423285 1069720291 /nfs/dbraw/zinc/72/02/91/1069720291.db2.gz BFYJTMQRFDKNPM-UHFFFAOYSA-N -2 0 568.630 5.217 40 0 KKABRL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc(Cl)c1O ZINC000108423437 1069721269 /nfs/dbraw/zinc/72/12/69/1069721269.db2.gz FVCUJEQTRSGIJD-UHFFFAOYSA-N -2 0 516.985 5.634 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(I)c1O ZINC000409369601 1070893280 /nfs/dbraw/zinc/89/32/80/1070893280.db2.gz QQWFPNSYQJNLHG-UHFFFAOYSA-N -2 0 622.463 6.384 40 0 KKABRL O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000409410252 1070919767 /nfs/dbraw/zinc/91/97/67/1070919767.db2.gz LRZKMDDAIQQUDP-UHFFFAOYSA-N -2 0 610.035 6.213 40 0 KKABRL O=c1oc2ccccc2c([O-])c1CC(Cc1c([O-])c2ccccc2oc1=O)c1ccc(C(F)(F)F)cc1 ZINC000584906289 1070980945 /nfs/dbraw/zinc/98/09/45/1070980945.db2.gz SVQVHVSBYQUUCJ-UHFFFAOYSA-N -2 0 508.448 5.898 40 0 KKABRL CN1c2ccc(S(=O)(=O)[O-])cc2C(C)(C)C1=CC=CC=CC1=[N+](CCCCCC(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C ZINC000197241820 1071206557 /nfs/dbraw/zinc/20/65/57/1071206557.db2.gz DTIFRUNGEJKSRN-UHFFFAOYSA-O -2 0 643.804 5.625 40 0 KKABRL Cn1c([O-])c(C(c2cc(Br)c(OCc3ccc4ccccc4c3)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409065570 1072009055 /nfs/dbraw/zinc/00/90/55/1072009055.db2.gz JJWDZJNARKTCJW-UHFFFAOYSA-N -2 0 746.503 6.069 40 0 KKABRL COc1cc(Cl)c(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1OC ZINC000409372434 1072645572 /nfs/dbraw/zinc/64/55/72/1072645572.db2.gz LSMSKKOVYYONLP-UHFFFAOYSA-N -2 0 531.012 6.346 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccccc2OCc2ccccc2)cc1 ZINC000409370922 1072651214 /nfs/dbraw/zinc/65/12/14/1072651214.db2.gz DSGJXQWKSDPQHL-UHFFFAOYSA-N -2 0 542.639 7.254 40 0 KKABRL CCOC(=O)c1ccc(-c2ccc(C(c3c(=O)[nH][n-]c3-c3ccc(C)cc3)c3c(=O)[nH][n-]c3-c3ccc(C)cc3)o2)cc1 ZINC000409369692 1072657981 /nfs/dbraw/zinc/65/79/81/1072657981.db2.gz VWISJJZXEXBNLE-UHFFFAOYSA-N -2 0 574.637 7.112 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2cn(Cc3ccc(F)cc3)c3ccccc23)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409369220 1072659671 /nfs/dbraw/zinc/65/96/71/1072659671.db2.gz IEAQIPHMXKALME-UHFFFAOYSA-N -2 0 583.667 7.817 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(Br)cc2)cc1 ZINC000409369039 1072661047 /nfs/dbraw/zinc/66/10/47/1072661047.db2.gz YTOQBSZPYIHGCZ-UHFFFAOYSA-N -2 0 515.411 6.438 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc3c(cc2Br)OCO3)cc1 ZINC000409368937 1072661367 /nfs/dbraw/zinc/66/13/67/1072661367.db2.gz SXSSHVPWQSPCDY-UHFFFAOYSA-N -2 0 559.420 6.166 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccccc1 ZINC000409368604 1072663696 /nfs/dbraw/zinc/66/36/96/1072663696.db2.gz DQDMNJIACBOOJT-UHFFFAOYSA-N -2 0 651.561 8.025 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000409368213 1072665999 /nfs/dbraw/zinc/66/59/99/1072665999.db2.gz PONUEHJMSHYMAP-UHFFFAOYSA-N -2 0 720.451 9.332 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(OCc3cccc4ccccc43)cc2)cc1 ZINC000409368015 1072666726 /nfs/dbraw/zinc/66/67/26/1072666726.db2.gz PRUPTQYFUWKLBZ-UHFFFAOYSA-N -2 0 592.699 8.407 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(Br)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409367875 1072667830 /nfs/dbraw/zinc/66/78/30/1072667830.db2.gz IVTGUPHIECQCII-UHFFFAOYSA-N -2 0 505.372 6.031 40 0 KKABRL Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)ccc2Cl)c1C ZINC000409412633 1072787068 /nfs/dbraw/zinc/78/70/68/1072787068.db2.gz YUUUGSKWXRZDLJ-UHFFFAOYSA-N -2 0 577.109 5.267 40 0 KKABRL O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000409408874 1072813271 /nfs/dbraw/zinc/81/32/71/1072813271.db2.gz DUGOGPHOGUMYEQ-UHFFFAOYSA-N -2 0 620.934 5.956 40 0 KKABRL COc1cccc(C)c1C(=O)O[C@@H]1[C@H](O)C[C@H](O[C@@H]2CCC[C@@H]3[C@@H]2C=C[C@@H]2CCCCC=C[C@@H]4C=C(C(=O)[O-])[C@H](C)C[C@@]45OC(=O)C(=C5[O-])OC(=O)[C@]32C)O[C@H]1C ZINC000958322881 1072833504 /nfs/dbraw/zinc/83/35/04/1072833504.db2.gz LFHJFVMNBDWRFW-ZSXWOFNCSA-N -2 0 790.903 6.424 40 0 KKABRL CCn1c(S/C(=C\c2cc(Br)cc(Cl)c2[O-])C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408635304 195484280 /nfs/dbraw/zinc/48/42/80/195484280.db2.gz YWOUTZWGXCGYKN-NVNXTCNLSA-N -2 0 515.216 5.958 40 0 KKABRL C[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@@]43C)[C@@H]2[C@@]1(C)O ZINC000067912573 291983792 /nfs/dbraw/zinc/98/37/92/291983792.db2.gz UIEGOKVPCRANSU-NJMDIHBMSA-N -2 0 502.692 5.269 40 0 biogenic,in-vitro KKABRL O=C([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3cccc(-c4[nH]c(-c5ccc(C(=O)[O-])cc5)nc4-c4ccccc4)c3)[nH]2)cc1 ZINC000006446750 552589559 /nfs/dbraw/zinc/58/95/59/552589559.db2.gz MIDLMXCUYGLFPO-UHFFFAOYSA-N -2 0 602.650 8.531 40 0 KKABRL [O-]c1c(Cl)cc(C(c2cc(Cl)c([O-])c(Cl)c2)C(c2cc(Cl)c([O-])c(Cl)c2)c2cc(Cl)c([O-])c(Cl)c2)cc1Cl ZINC000008034768 552983904 /nfs/dbraw/zinc/98/39/04/552983904.db2.gz PGVJRDOIJQMGEF-UHFFFAOYSA-N -4 0 674.018 10.700 40 0 in-vivo KKABRL 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 ZINC000008762804 553137543 /nfs/dbraw/zinc/13/75/43/553137543.db2.gz HBJMDWSNDUDODD-FRLYLZDFSA-N -2 0 519.638 5.400 40 0 KKABRL O=C([O-])c1ccc(Oc2ccccc2NC(=O)c2ccc(Oc3ccc(C(=O)Nc4ccccc4Oc4ccc(C(=O)[O-])c(C(=O)[O-])c4)cc3)cc2)cc1C(=O)[O-] ZINC000098001506 554052474 /nfs/dbraw/zinc/05/24/74/554052474.db2.gz DCVDWJIJBMSNJI-UHFFFAOYSA-N -4 0 768.687 8.361 40 0 KKABRL CCCCCCOc1ccc(C(=O)[O-])cc1S(=O)(=O)c1cc(C(=O)[O-])ccc1OCCCCCC ZINC000035585960 554061532 /nfs/dbraw/zinc/06/15/32/554061532.db2.gz CLXKAWVJOQEQEP-UHFFFAOYSA-N -2 0 506.617 5.834 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2cccc(C)c2)cc1 ZINC000100025642 554183647 /nfs/dbraw/zinc/18/36/47/554183647.db2.gz AUMKGANOKBTMJP-UHFFFAOYSA-N -2 0 570.649 6.794 40 0 KKABRL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2C)c1=O)c1ccc(Cl)cc1Cl ZINC000100931082 554527538 /nfs/dbraw/zinc/52/75/38/554527538.db2.gz TYRAZIYVFCEZQR-NSOVKSMOSA-N -2 0 561.513 7.388 40 0 KKABRL O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c(Cl)c1)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000100981720 554547791 /nfs/dbraw/zinc/54/77/91/554547791.db2.gz YDZIQICKUDRKRZ-UHFFFAOYSA-N -2 0 594.473 5.986 40 0 KKABRL O=C([O-])c1cc(NC(=O)c2cc(Sc3nc4ccccc4s3)c3ccccc3c2[O-])cc(C(=O)[O-])c1 ZINC000100988526 554549152 /nfs/dbraw/zinc/54/91/52/554549152.db2.gz IHSQHUGKGHKYMH-UHFFFAOYSA-N -3 0 516.556 5.955 40 0 KKABRL CCOc1cc(C(c2c(=O)n(C)[n-]c2-c2ccccc2)c2c(=O)n(C)[n-]c2-c2ccccc2)cc(Br)c1OCC ZINC000101602539 554804258 /nfs/dbraw/zinc/80/42/58/554804258.db2.gz UAVCDKPKLBTJOA-XMMPIXPASA-N -2 0 603.517 6.227 40 0 KKABRL CCOc1ccc(I)cc1C(c1c(=O)n(C)[n-]c1-c1ccccc1)c1c(=O)n(C)[n-]c1-c1ccccc1 ZINC000101603066 554804839 /nfs/dbraw/zinc/80/48/39/554804839.db2.gz VGWDRVRDTSAJFL-HSZRJFAPSA-N -2 0 606.464 5.670 40 0 KKABRL C=CC(=O)OC(COc1ccc(C(=O)c2ccccc2)c([O-])c1)COc1ccc(C(=O)c2ccccc2)c([O-])c1 ZINC000103665531 555461653 /nfs/dbraw/zinc/46/16/53/555461653.db2.gz KQVIDCCKLYDABT-UHFFFAOYSA-N -2 0 538.552 5.115 40 0 KKABRL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OCc1ccccc1Cl ZINC000103759519 555470868 /nfs/dbraw/zinc/47/08/68/555470868.db2.gz PALZRPSRCRRBNT-UHFFFAOYSA-N -2 0 621.137 7.897 40 0 KKABRL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)cc1 ZINC000105891613 571409331 /nfs/dbraw/zinc/40/93/31/571409331.db2.gz BFSMYSXULNXVRL-UHFFFAOYSA-N -2 0 614.145 6.128 40 0 KKABRL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)cc1 ZINC000109106606 571428443 /nfs/dbraw/zinc/42/84/43/571428443.db2.gz PFYNMYUAFSSTPB-UHFFFAOYSA-N -2 0 614.145 6.128 40 0 KKABRL 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 ZINC000150344956 571459691 /nfs/dbraw/zinc/45/96/91/571459691.db2.gz YSVWPWZNJHNJLO-HWFRFQLBSA-N -2 0 656.779 7.709 40 0 KKABRL Cc1[n-]n(-c2ccccc2Br)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2Br)c1=O)c1ccc(Br)cc1 ZINC000150347104 571460805 /nfs/dbraw/zinc/46/08/05/571460805.db2.gz MTQMJWOUZYTNMD-DNQXCXABSA-N -2 0 673.203 7.136 40 0 KKABRL O=C(Nc1c(Oc2ccc(Cl)c(Cl)c2)ccc(Cl)c1S(=O)(=O)[O-])Nc1c(Oc2ccc(Cl)c(Cl)c2)ccc(Cl)c1S(=O)(=O)[O-] ZINC000150380606 571466931 /nfs/dbraw/zinc/46/69/31/571466931.db2.gz CNKDJRVLZWUPMJ-UHFFFAOYSA-N -2 0 763.244 9.329 40 0 KKABRL CCOC(=O)N[C@@H](c1ccc([C@@H](NC(=O)OCC)[P@](=O)([O-])NC23CC4CC(CC(C4)C2)C3)cc1)[P@](=O)([O-])NC12CC3CC(CC(C3)C1)C2 ZINC000150408896 571481233 /nfs/dbraw/zinc/48/12/33/571481233.db2.gz QBJSHEKLIWKGAC-OLJVBJRGSA-N -2 0 706.758 6.664 40 0 KKABRL C[C@@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)cc2Cl)C1 ZINC000224144557 571485597 /nfs/dbraw/zinc/48/55/97/571485597.db2.gz ICNLVUULIKARAM-SETNDBMNSA-N -2 0 631.154 7.051 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Br)cc3)o2)c1 ZINC000224511570 571563765 /nfs/dbraw/zinc/56/37/65/571563765.db2.gz XWBMBYINEQFSRV-GOTSBHOMSA-N -2 0 564.417 5.678 40 0 KKABRL Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2)cc1 ZINC000216224672 571593627 /nfs/dbraw/zinc/59/36/27/571593627.db2.gz WLJACAICIJHEJT-UHFFFAOYSA-N -2 0 658.507 7.175 40 0 KKABRL Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 ZINC000216327497 571594753 /nfs/dbraw/zinc/59/47/53/571594753.db2.gz ITNUKIPSFRISOT-UHFFFAOYSA-N -2 0 570.092 5.811 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)COc4ccccc4)cc3)o2)c1 ZINC000225085852 571645883 /nfs/dbraw/zinc/64/58/83/571645883.db2.gz FSTJCTHTGYGGCF-JSOSNVBQSA-N -2 0 634.670 5.933 40 0 KKABRL CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000225355919 571716309 /nfs/dbraw/zinc/71/63/09/571716309.db2.gz MOERABHPLYLMLH-UIOOFZCWSA-N -2 0 543.601 5.702 40 0 KKABRL Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1c(C)[n-]n(-c2nc(-c3ccccc3O)cs2)c1=O)c1ccc(O)cc1 ZINC000239287326 572192859 /nfs/dbraw/zinc/19/28/59/572192859.db2.gz COXHWHBVKXTTJI-WLNZHLEZSA-N -2 0 650.742 6.212 40 0 KKABRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=NOC(=O)C[C@@H]6SC(=O)[N-]C6=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000245229151 572206311 /nfs/dbraw/zinc/20/63/11/572206311.db2.gz OOLSLFDWEBYNOT-RUKQNTGBSA-N -2 0 626.860 7.514 40 0 KKABRL Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)ccc2Cl)c1 ZINC000408544029 572214100 /nfs/dbraw/zinc/21/41/00/572214100.db2.gz GQPSVOMMHZCCGG-UHFFFAOYSA-N -2 0 577.109 5.267 40 0 KKABRL CCN(CC)c1ccc(C(c2c(C)[n-]n(-c3ccc(Cl)c(C(=O)[O-])c3)c2=O)c2c(C)[n-]n(-c3ccc(Cl)c(C(=O)[O-])c3)c2=O)c(OC)c1 ZINC000248246891 572256997 /nfs/dbraw/zinc/25/69/97/572256997.db2.gz MQINUAGKDQSXAY-BKHFGAQXSA-N -4 0 694.572 6.406 40 0 KKABRL COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)c([O-])c(I)c2)C(=O)[O-])o1 ZINC000408631295 572287257 /nfs/dbraw/zinc/28/72/57/572287257.db2.gz DFKKZBUIMIXHPT-NSIKDUERSA-N -2 0 609.623 5.689 40 0 KKABRL COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C(=O)[O-])n[nH]1 ZINC000408630795 572286555 /nfs/dbraw/zinc/28/65/55/572286555.db2.gz CUHLIPSTAQZCJB-UUYOSTAYSA-N -2 0 537.981 5.629 40 0 KKABRL COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)C(=O)[O-])o2)c1 ZINC000408630738 572286559 /nfs/dbraw/zinc/28/65/59/572286559.db2.gz ASUKJKSUFVWWKR-MTJSOVHGSA-N -2 0 508.508 5.238 40 0 KKABRL COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408631109 572286981 /nfs/dbraw/zinc/28/69/81/572286981.db2.gz CBOVQIQNSXRZFK-RMORIDSASA-N -2 0 598.033 5.646 40 0 KKABRL COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408631299 572287297 /nfs/dbraw/zinc/28/72/97/572287297.db2.gz DGMINYLDCFXLPO-RMORIDSASA-N -2 0 599.017 5.911 40 0 KKABRL O=C([O-])C(=Cc1ccc(OCc2ccc(C(=O)[O-])cc2)c(Br)c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408631694 572287828 /nfs/dbraw/zinc/28/78/28/572287828.db2.gz ANICLLOZLSESTE-MTJSOVHGSA-N -2 0 586.851 6.383 40 0 KKABRL O=C([O-])C(=Cc1ccc(OCc2ccc(C(=O)[O-])cc2)cc1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632046 572288319 /nfs/dbraw/zinc/28/83/19/572288319.db2.gz CTRQOZFGUSEENB-BKUYFWCQSA-N -2 0 507.955 5.620 40 0 KKABRL O=C([O-])COc1c(Cl)cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc1Cl ZINC000408633885 572290709 /nfs/dbraw/zinc/29/07/09/572290709.db2.gz MSKKUERROJNHAN-AUWJEWJLSA-N -2 0 500.747 5.113 40 0 KKABRL COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C(=O)[O-])n[nH]2)c1 ZINC000408633362 572290033 /nfs/dbraw/zinc/29/00/33/572290033.db2.gz MSADJKCTDGOJTR-JAIQZWGSSA-N -2 0 527.942 5.318 40 0 KKABRL O=C([O-])C(=Cc1ccccc1OCc1ccc(C(=O)[O-])cc1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408634844 572291929 /nfs/dbraw/zinc/29/19/29/572291929.db2.gz VNYNNDXDCFENHM-BKUYFWCQSA-N -2 0 507.955 5.620 40 0 KKABRL CCOc1cc(C(=O)[O-])ccc1-c1nn(Cc2ccccc2)c(-c2cccc(Br)c2)c1CCC(=O)[O-] ZINC000257244546 572310526 /nfs/dbraw/zinc/31/05/26/572310526.db2.gz ILVKUQXMQZZNKX-UHFFFAOYSA-N -2 0 549.421 6.142 40 0 KKABRL CCCOc1cc(C(=O)[O-])ccc1-c1nn(CCc2ccccc2)c(-c2cccc(Br)c2)c1CCC(=O)[O-] ZINC000257287847 572314671 /nfs/dbraw/zinc/31/46/71/572314671.db2.gz PRSXVEREARVUAH-UHFFFAOYSA-N -2 0 577.475 6.727 40 0 KKABRL CC(C)(Oc1ccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4ccc(OC(C)(C)C(=O)[O-])cc4)c(Cl)c3)cc2Cl)cc1)C(=O)[O-] ZINC000068150074 1069681428 /nfs/dbraw/zinc/68/14/28/1069681428.db2.gz WJDMCXSGUCNRPZ-UHFFFAOYSA-N -2 0 709.583 8.356 40 0 KKABRL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc(Br)c1OC(C)C ZINC000101139964 1069699578 /nfs/dbraw/zinc/69/95/78/1069699578.db2.gz LUAYIIKIPRWPOL-UHFFFAOYSA-N -2 0 603.517 6.825 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2cccc(C(=O)OC(C)C)c2)o1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423117 1069717438 /nfs/dbraw/zinc/71/74/38/1069717438.db2.gz XSGAZPCWODYNCB-UHFFFAOYSA-N -2 0 588.664 7.091 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(N(C)C)c(Br)c1 ZINC000108423179 1069718207 /nfs/dbraw/zinc/71/82/07/1069718207.db2.gz KOUYPIVRRTVOPQ-UHFFFAOYSA-N -2 0 558.480 6.095 40 0 KKABRL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(=O)c1cccs1 ZINC000108423294 1069720233 /nfs/dbraw/zinc/72/02/33/1069720233.db2.gz VOOGLGLGDDLZIL-UHFFFAOYSA-N -2 0 592.677 6.556 40 0 KKABRL CCCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OC ZINC000108423324 1069720328 /nfs/dbraw/zinc/72/03/28/1069720328.db2.gz WTPFTOFDNCZUIN-UHFFFAOYSA-N -2 0 524.621 6.064 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cc(C)cc(C(C)(C)C)c1O ZINC000108423501 1069721844 /nfs/dbraw/zinc/72/18/44/1069721844.db2.gz OPRIXVYHYFOIBC-UHFFFAOYSA-N -2 0 522.649 6.578 40 0 KKABRL CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(Br)cc1 ZINC000409069321 1070481683 /nfs/dbraw/zinc/48/16/83/1070481683.db2.gz IMSSIWYNWLZFDI-UHFFFAOYSA-N -2 0 740.496 5.314 40 0 KKABRL Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)ccc2Cl)c1C ZINC000409410035 1070919854 /nfs/dbraw/zinc/91/98/54/1070919854.db2.gz KQIFJTZVEOIGSK-UHFFFAOYSA-N -2 0 584.119 6.119 40 0 KKABRL CCCCOC1=CC[C@H](C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)C=C1 ZINC000408737125 1070951191 /nfs/dbraw/zinc/95/11/91/1070951191.db2.gz KIAHRHMPAOKJGA-HSZRJFAPSA-N -2 0 510.638 6.495 40 0 KKABRL CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1OC ZINC000110708636 1071244040 /nfs/dbraw/zinc/24/40/40/1071244040.db2.gz BOOWOFFCRWEVBE-FRQFVAACSA-N -2 0 523.673 5.342 40 0 KKABRL COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc2ccccc2c1 ZINC000409094804 1072245071 /nfs/dbraw/zinc/24/50/71/1072245071.db2.gz GGDSEFJYMWTVON-UHFFFAOYSA-N -2 0 653.182 5.206 40 0 KKABRL Cn1c([O-])c(C(c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409106872 1072341188 /nfs/dbraw/zinc/34/11/88/1072341188.db2.gz NEPLJQHQAONKTA-UHFFFAOYSA-N -2 0 657.601 5.850 40 0 KKABRL CCCOc1ccc2ccccc2c1C(c1c(=O)[nH][n-]c1-c1ccc(C)cc1)c1c(=O)[nH][n-]c1-c1ccc(C)cc1 ZINC000409373623 1072624864 /nfs/dbraw/zinc/62/48/64/1072624864.db2.gz XWXRFFYDDTYIPB-UHFFFAOYSA-N -2 0 544.655 7.617 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Br)c1OCc1cccc2ccccc21 ZINC000409374274 1072638118 /nfs/dbraw/zinc/63/81/18/1072638118.db2.gz ZZCZVSLWYAGBSE-UHFFFAOYSA-N -2 0 701.621 9.178 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(I)c1OCc1ccc(Br)cc1 ZINC000409372619 1072644935 /nfs/dbraw/zinc/64/49/35/1072644935.db2.gz NNBHGBNPFSGVES-UHFFFAOYSA-N -2 0 791.484 9.020 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cccc(OCc3ccc(Cl)cc3)c2)cc1 ZINC000409371652 1072648271 /nfs/dbraw/zinc/64/82/71/1072648271.db2.gz JCYVYKDHLRRPLT-UHFFFAOYSA-N -2 0 577.084 7.907 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)ccc1OCc1ccccc1Cl ZINC000409371687 1072648329 /nfs/dbraw/zinc/64/83/29/1072648329.db2.gz JQIVRVMEFRYKSP-UHFFFAOYSA-N -2 0 621.137 8.306 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409369201 1072659695 /nfs/dbraw/zinc/65/96/95/1072659695.db2.gz HKPFDLVMSAGIBZ-UHFFFAOYSA-N -3 0 581.028 7.287 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)cc1 ZINC000409369234 1072659718 /nfs/dbraw/zinc/65/97/18/1072659718.db2.gz IODXPSFMUZVFBU-UHFFFAOYSA-N -2 0 734.876 9.432 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc(I)c(OCc3ccc(Br)cc3)c(I)c2)cc1 ZINC000409369190 1072659787 /nfs/dbraw/zinc/65/97/87/1072659787.db2.gz HFDPGKPATVMYBY-UHFFFAOYSA-N -2 0 873.327 9.226 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 ZINC000409369064 1072660972 /nfs/dbraw/zinc/66/09/72/1072660972.db2.gz ZTOROIDVMUVCET-UHFFFAOYSA-N -2 0 700.431 8.779 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(OCc3ccccc3)cc2)cc1 ZINC000409368242 1072666066 /nfs/dbraw/zinc/66/60/66/1072666066.db2.gz VKUDIKNTVUPAHN-UHFFFAOYSA-N -2 0 542.639 7.254 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3cccc(C(=O)[O-])c3)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409367892 1072667802 /nfs/dbraw/zinc/66/78/02/1072667802.db2.gz JBMNBKNNEKSIOK-UHFFFAOYSA-N -3 0 546.583 6.633 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cccc(OCc3ccc(Br)cc3)c2)cc1 ZINC000409367801 1072668749 /nfs/dbraw/zinc/66/87/49/1072668749.db2.gz GRBJVSSTVIOGNY-UHFFFAOYSA-N -2 0 621.535 8.017 40 0 KKABRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@H]5CC[C@]43C)[C@H]2[C@]1(C)O ZINC000105687598 291983781 /nfs/dbraw/zinc/98/37/81/291983781.db2.gz UIEGOKVPCRANSU-YPSFPCGKSA-N -2 0 502.692 5.269 40 0 biogenic,in-vitro KKABRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O ZINC000038139694 291983800 /nfs/dbraw/zinc/98/38/00/291983800.db2.gz UIEGOKVPCRANSU-XUFMHOFVSA-N -2 0 502.692 5.269 40 0 biogenic,in-vitro KKABRL O=C([O-])c1cc(Cc2ccc(NC(=O)/C=C/c3ccccc3)c(C(=O)[O-])c2)ccc1NC(=O)/C=C/c1ccccc1 ZINC000003142751 552295059 /nfs/dbraw/zinc/29/50/59/552295059.db2.gz HNUHLRKHVANTSU-HBKJEHTGSA-N -2 0 546.579 5.978 40 0 KKABRL O=C([O-])c1cc(Br)cc(Br)c1OC(=O)/C=C/C(=O)Oc1c(Br)cc(Br)cc1C(=O)[O-] ZINC000004543409 552465276 /nfs/dbraw/zinc/46/52/76/552465276.db2.gz INZBQWPDNWVYFR-OWOJBTEDSA-N -2 0 671.870 5.200 40 0 KKABRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccc(Cl)cc1Cl ZINC000008440268 553036931 /nfs/dbraw/zinc/03/69/31/553036931.db2.gz PMKINBCXIVZTNG-RUZDIDTESA-N -2 0 574.295 7.468 40 0 KKABRL 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 ZINC000012659678 553411473 /nfs/dbraw/zinc/41/14/73/553411473.db2.gz HBJMDWSNDUDODD-FKNQONRQSA-N -2 0 519.638 5.400 40 0 KKABRL O=C([O-])/C(=C/C=C\c1ccccc1)c1csc(-c2nc(/C(=C/C=C\c3ccccc3)C(=O)[O-])cs2)n1 ZINC000017211880 553590713 /nfs/dbraw/zinc/59/07/13/553590713.db2.gz UJBUSAZATHWVAW-BNPRWQMMSA-N -2 0 512.612 6.629 40 0 KKABRL O=C([O-])/C(=C/C=C\c1ccccc1)c1csc(-c2nc(/C(=C\C=C/c3ccccc3)C(=O)[O-])cs2)n1 ZINC000017211883 553590722 /nfs/dbraw/zinc/59/07/22/553590722.db2.gz UJBUSAZATHWVAW-LNNTXCIBSA-N -2 0 512.612 6.629 40 0 KKABRL 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 ZINC000097981438 553993815 /nfs/dbraw/zinc/99/38/15/553993815.db2.gz IZSWOMGIYIUFCQ-YCDHCDGWSA-N -2 0 664.846 10.478 40 0 KKABRL O=C([O-])c1ccc(C(=O)c2ccc(C(=O)[O-])c(NC(=O)c3cccc4ccccc43)c2)cc1NC(=O)c1cccc2ccccc21 ZINC000098001211 554051973 /nfs/dbraw/zinc/05/19/73/554051973.db2.gz RMHMFJFBVDQSGI-UHFFFAOYSA-N -2 0 608.606 7.125 40 0 KKABRL O=S(=O)([N-]c1cc(Br)cc2cccnc21)c1cccc2c1cccc2S(=O)(=O)[N-]c1cc(Br)cc2cccnc21 ZINC000098001497 554052479 /nfs/dbraw/zinc/05/24/79/554052479.db2.gz DSWULMGUWICING-UHFFFAOYSA-N -2 0 698.418 7.063 40 0 KKABRL C[C@H]1N=C(Sc2cc(C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)c([O-])c3ccccc23)N(c2ccccc2)N1 ZINC000059662779 554420725 /nfs/dbraw/zinc/42/07/25/554420725.db2.gz GJKPQKNHYCMGME-HNNXBMFYSA-N -3 0 542.573 5.013 40 0 KKABRL Cc1ccc(C(c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100950215 554537264 /nfs/dbraw/zinc/53/72/64/554537264.db2.gz FAJYIJCCLDRAFF-URVSCSDFSA-N -2 0 574.684 7.213 40 0 KKABRL O=c1c(C(c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c2ccc(O)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100950221 554537319 /nfs/dbraw/zinc/53/73/19/554537319.db2.gz JUSWRGOHBMWWSN-DNLKRGSKSA-N -2 0 576.656 6.610 40 0 KKABRL Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(-c3ccc(NC(=O)[N-]S(=O)(=O)c4ccc(C)cc4)c(C)c3)cc2C)cc1 ZINC000100959840 554542160 /nfs/dbraw/zinc/54/21/60/554542160.db2.gz INYIMBOCPYCJRD-UHFFFAOYSA-N -2 0 606.726 5.608 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccc(Br)cc3)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000101027809 554564283 /nfs/dbraw/zinc/56/42/83/554564283.db2.gz PNOZUVCDSAXPEI-UHFFFAOYSA-N -2 0 581.470 7.698 40 0 KKABRL CCOc1ccc(C(c2c(C)[n-]n(-c3nc4ccccc4[nH]3)c2=O)c2c(C)[n-]n(-c3nc4ccccc4[nH]3)c2=O)cc1OC ZINC000101602685 554804500 /nfs/dbraw/zinc/80/45/00/554804500.db2.gz WIMGXRDRCGELOW-NDEPHWFRSA-N -2 0 590.644 5.014 40 0 KKABRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1 ZINC000101621064 554809262 /nfs/dbraw/zinc/80/92/62/554809262.db2.gz HYDPNDYUBCCRGJ-VWLOTQADSA-N -2 0 505.405 6.161 40 0 KKABRL COc1c([N-]S(=O)(=O)c2ccccc2)cc2c3c(cccc31)/C(=C1\Cc3cccc4c3c1cc([N-]S(=O)(=O)c1ccccc1)c4OC)C2 ZINC000150384144 571468132 /nfs/dbraw/zinc/46/81/32/571468132.db2.gz HYHGSYLXLXLJBA-NVQSTNCTSA-N -2 0 674.800 7.635 40 0 KKABRL CCN(CC)c1ccc(C(c2c(C)[n-]n(-c3ccc(Cl)c(C(=O)[O-])c3)c2=O)c2c(C)[n-]n(-c3ccc(Cl)c(C(=O)[O-])c3)c2=O)c(OC)c1 ZINC000150399627 571477605 /nfs/dbraw/zinc/47/76/05/571477605.db2.gz MQINUAGKDQSXAY-BWMKXQIXSA-N -4 0 694.572 6.406 40 0 KKABRL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3Cl)c2=O)c2c(C)[n-]n(-c3ccccc3Cl)c2=O)c(Br)c(Br)c1OC ZINC000150523527 571520303 /nfs/dbraw/zinc/52/03/03/571520303.db2.gz UAOKTQGOEZCCSB-VWLOTQADSA-N -2 0 737.276 8.093 40 0 KKABRL O=C([O-])CN(CC(=O)[O-])c1ccc(-c2c3cc(Cl)c([O-])cc3oc3cc(=O)c(Cl)cc2-3)cc1OCCOc1c(F)c(F)ccc1N(CC(=O)[O-])CC(=O)[O-] ZINC000150594302 571522183 /nfs/dbraw/zinc/52/21/83/571522183.db2.gz WEOWLZYEZDHFLE-UHFFFAOYSA-N -5 0 791.496 5.264 40 0 in-vitro KKABRL 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 ZINC000161284663 571530954 /nfs/dbraw/zinc/53/09/54/571530954.db2.gz KIYLQLJICUNAHM-QHSGTDOTSA-N -2 0 664.846 10.478 40 0 KKABRL CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000224381954 571534558 /nfs/dbraw/zinc/53/45/58/571534558.db2.gz BDNVNHVVSCGIDS-FTJBHMTQSA-N -2 0 527.602 6.039 40 0 KKABRL CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000224382045 571534593 /nfs/dbraw/zinc/53/45/93/571534593.db2.gz BDNVNHVVSCGIDS-CLJLJLNGSA-N -2 0 527.602 6.039 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Oc4ccccc4)cc3)o2)c1 ZINC000224651757 571595594 /nfs/dbraw/zinc/59/55/94/571595594.db2.gz LUVGSOCEWIAGFN-VMPREFPWSA-N -2 0 577.618 6.707 40 0 KKABRL Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1NC(=O)C(C)C ZINC000224109117 571611127 /nfs/dbraw/zinc/61/11/27/571611127.db2.gz WGEPZIPNESYNIP-RRPNLBNLSA-N -2 0 584.654 5.818 40 0 KKABRL Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1NC(=O)C(C)C ZINC000224109160 571611162 /nfs/dbraw/zinc/61/11/62/571611162.db2.gz WGEPZIPNESYNIP-KAYWLYCHSA-N -2 0 584.654 5.818 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)c1 ZINC000224882724 571626335 /nfs/dbraw/zinc/62/63/35/571626335.db2.gz FGBIJCQQAVFCPU-PKTZIBPZSA-N -2 0 535.965 5.274 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)c1 ZINC000225056736 571642753 /nfs/dbraw/zinc/64/27/53/571642753.db2.gz OZYZYPRPIHJOOS-CLJLJLNGSA-N -2 0 542.617 5.213 40 0 KKABRL COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1NC(=O)C(C)(C)C ZINC000225114590 571648816 /nfs/dbraw/zinc/64/88/16/571648816.db2.gz MPAQLPZYADBOLA-SVBPBHIXSA-N -2 0 614.680 5.908 40 0 KKABRL O=C([O-])CCCCCOc1cc(OCCCCC(=O)[O-])cc2occ(-c3ccc(OCCCCC(=O)[O-])cc3)c(=O)c12 ZINC000263583739 572114758 /nfs/dbraw/zinc/11/47/58/572114758.db2.gz XBOXOWLBKJDNDB-UHFFFAOYSA-N -3 0 584.618 5.751 40 0 KKABRL 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-] ZINC000299888829 572142135 /nfs/dbraw/zinc/14/21/35/572142135.db2.gz ZESGNAJSBDILTB-YEEVFGNNSA-N -3 0 660.801 6.131 40 0 KKABRL COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)cc4C)c3)cc2)c(OC)c1 ZINC000408547793 572227320 /nfs/dbraw/zinc/22/73/20/572227320.db2.gz NABQYLXLCCFTLQ-UHFFFAOYSA-N -2 0 630.144 5.828 40 0 KKABRL COc1cccc(C)c1C(=O)O[C@H]1[C@@H](C)O[C@@H](O[C@@H]2CCC[C@@H]3[C@@H]2C=C[C@@H]2CCCC/C=C/[C@@H]4C=C(C(=O)[O-])[C@H](C)C[C@@]45OC(=O)C(=C5[O-])OC(=O)[C@@]32C)C[C@H]1O ZINC000252515537 572262119 /nfs/dbraw/zinc/26/21/19/572262119.db2.gz LFHJFVMNBDWRFW-YCFXAHMRSA-N -2 0 790.903 6.424 40 0 biogenic,in-vitro KKABRL COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccccc2OCc2ccc(C(=O)[O-])cc2)C(=O)[O-])n[nH]1 ZINC000408630512 572286134 /nfs/dbraw/zinc/28/61/34/572286134.db2.gz AVNITULCDATLEL-UUYOSTAYSA-N -2 0 537.981 5.629 40 0 KKABRL CCn1c(S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631294 572287262 /nfs/dbraw/zinc/28/72/62/572287262.db2.gz DFBUPTNYUNWIOE-ROTLSHHCSA-N -2 0 640.512 6.240 40 0 KKABRL CCn1c(S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631817 572287991 /nfs/dbraw/zinc/28/79/91/572287991.db2.gz GPIAHQWFLKRBPP-HAHDFKILSA-N -2 0 536.009 6.113 40 0 KKABRL CCn1c(S/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634718 572291835 /nfs/dbraw/zinc/29/18/35/572291835.db2.gz WVENVJBRFALTCO-LICLKQGHSA-N -2 0 538.807 5.062 40 0 KKABRL CCn1c(S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408635295 572292431 /nfs/dbraw/zinc/29/24/31/572292431.db2.gz ZYRLTOAPHYFSHI-NDENLUEZSA-N -2 0 530.389 6.448 40 0 KKABRL CCCOc1cc(CCC(=O)[O-])ccc1-c1nn(CCc2ccccc2)c(-c2cccc(Br)c2)c1CCC(=O)[O-] ZINC000257337329 572319615 /nfs/dbraw/zinc/31/96/15/572319615.db2.gz YSJDMJZOOPRFNZ-UHFFFAOYSA-N -2 0 605.529 7.046 40 0 KKABRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@@]43C)[C@H]2C1 ZINC000248332064 574412800 /nfs/dbraw/zinc/41/28/00/574412800.db2.gz IDGXIXSKISLYAC-FEMKDHMBSA-N -2 0 502.692 5.269 40 0 endogenous,in-man KKABRL O=c1[n-]c(Nc2ccc(Oc3ccc(Nc4nnc(Cc5ccc(Cl)cc5)c(=O)[n-]4)cc3)cc2)nnc1Cc1ccc(Cl)cc1 ZINC000097963863 1069690553 /nfs/dbraw/zinc/69/05/53/1069690553.db2.gz YVAVBERKUWHSFT-UHFFFAOYSA-N -2 0 639.503 7.236 40 0 KKABRL CCCn1c2ccccc2c2cc(C(c3c([O-])c4ccccc4oc3=O)c3c([O-])c4ccccc4oc3=O)ccc21 ZINC000103531645 1069709654 /nfs/dbraw/zinc/70/96/54/1069709654.db2.gz GYELPRNYRHHFPQ-UHFFFAOYSA-N -2 0 543.575 7.009 40 0 KKABRL CCCOC(=O)c1ccc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[n-]n(-c4ccccc4)c3=O)o2)cc1 ZINC000108423063 1069717554 /nfs/dbraw/zinc/71/75/54/1069717554.db2.gz BSHVAOPCSVDRDM-UHFFFAOYSA-N -2 0 588.664 7.093 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2ccc(C)c(Cl)c2)o1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423077 1069717590 /nfs/dbraw/zinc/71/75/90/1069717590.db2.gz IVMPCZUSIHVCPZ-UHFFFAOYSA-N -2 0 551.046 7.488 40 0 KKABRL CCOc1ccc(Br)cc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423242 1069719158 /nfs/dbraw/zinc/71/91/58/1069719158.db2.gz RFQRFKUGQIFOEM-UHFFFAOYSA-N -2 0 559.464 6.427 40 0 KKABRL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc(Cl)c1OC(C)C ZINC000108423429 1069721169 /nfs/dbraw/zinc/72/11/69/1069721169.db2.gz PSKVKAFHVVELRG-UHFFFAOYSA-N -2 0 559.066 6.715 40 0 KKABRL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc(I)c1O ZINC000108423367 1069721207 /nfs/dbraw/zinc/72/12/07/1069721207.db2.gz MWFJDJMPPZHPBV-UHFFFAOYSA-N -2 0 608.436 5.585 40 0 KKABRL CCCCOc1c(Br)cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OCC ZINC000108423446 1069722118 /nfs/dbraw/zinc/72/21/18/1069722118.db2.gz PXEGLFKZFOOJBB-UHFFFAOYSA-N -2 0 631.571 7.606 40 0 KKABRL CCCOc1c2cccc1Cc1cc(C(=O)P(=O)([O-])[O-])cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(=O)P(=O)([O-])[O-])cc(c1O)C2 ZINC000409421880 1069813716 /nfs/dbraw/zinc/81/37/16/1069813716.db2.gz GBJJMLCSNHLVQI-UHFFFAOYSA-N -4 0 724.636 5.988 40 0 KKABRL Cn1c([O-])c(C(c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409064730 1072014134 /nfs/dbraw/zinc/01/41/34/1072014134.db2.gz FPVZLGDZRJWKQU-UHFFFAOYSA-N -2 0 720.882 6.113 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3cccc(C(F)(F)F)c3)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409373640 1072624914 /nfs/dbraw/zinc/62/49/14/1072624914.db2.gz YDAUQKHNLDJTSN-UHFFFAOYSA-N -2 0 570.571 7.954 40 0 KKABRL CCOC(=O)Cn1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccccc21 ZINC000409373497 1072641915 /nfs/dbraw/zinc/64/19/15/1072641915.db2.gz WRUBBKKIQAJOPO-UHFFFAOYSA-N -2 0 561.642 6.193 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(OCc3ccc(Cl)cc3)cc2)cc1 ZINC000409371118 1072650679 /nfs/dbraw/zinc/65/06/79/1072650679.db2.gz FPSFCSHOIFDZJF-UHFFFAOYSA-N -2 0 577.084 7.907 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccccc3C(=O)[O-])o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409370756 1072651796 /nfs/dbraw/zinc/65/17/96/1072651796.db2.gz DESXUQYBSQRKSS-UHFFFAOYSA-N -3 0 546.583 6.633 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000409370737 1072652924 /nfs/dbraw/zinc/65/29/24/1072652924.db2.gz AVSIGFSRZKZASG-UHFFFAOYSA-N -2 0 734.478 9.722 40 0 KKABRL CCOc1ccc(Cl)cc1C(c1c(=O)[nH][n-]c1-c1ccc(C)cc1)c1c(=O)[nH][n-]c1-c1ccc(C)cc1 ZINC000409369842 1072657383 /nfs/dbraw/zinc/65/73/83/1072657383.db2.gz ZVEFHYOBFOUODA-UHFFFAOYSA-N -2 0 515.013 6.727 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Br)c1OC ZINC000409368748 1072662543 /nfs/dbraw/zinc/66/25/43/1072662543.db2.gz KSJGZCNPLHEANU-UHFFFAOYSA-N -2 0 575.463 6.455 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc(Br)c(OCc3ccc(Br)cc3)c(Br)c2)cc1 ZINC000409368682 1072664231 /nfs/dbraw/zinc/66/42/31/1072664231.db2.gz HRUAUSATLBBWIZ-UHFFFAOYSA-N -2 0 779.327 9.542 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)ccc1OCc1ccccc1 ZINC000409368403 1072665411 /nfs/dbraw/zinc/66/54/11/1072665411.db2.gz UHCUZLHCBTWGBY-UHFFFAOYSA-N -2 0 572.665 7.263 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2cn(Cc3ccccc3Cl)c3ccccc23)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409368197 1072666042 /nfs/dbraw/zinc/66/60/42/1072666042.db2.gz PCUAGQMNSFNUJE-UHFFFAOYSA-N -2 0 600.122 8.331 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409368252 1072666647 /nfs/dbraw/zinc/66/66/47/1072666647.db2.gz QIDCIUOQBBCOPC-UHFFFAOYSA-N -2 0 634.567 8.985 40 0 KKABRL COc1ccc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc1Oc1ccc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc1 ZINC000001585286 551685262 /nfs/dbraw/zinc/68/52/62/551685262.db2.gz PRQWQWSKFNQAOG-UHFFFAOYSA-N -2 0 552.491 5.857 40 0 biogenic,in-vitro KKABRL CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)SC1=Nc1cccc(C(=O)[O-])c1 ZINC000009296012 553235668 /nfs/dbraw/zinc/23/56/68/553235668.db2.gz RBPHHLYENCPOAZ-QAAICXCNSA-N -2 0 502.548 5.286 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000013575692 553474865 /nfs/dbraw/zinc/47/48/65/553474865.db2.gz YKROLTSVPUWONV-ZCYQVOJMSA-N -2 0 505.405 6.364 40 0 KKABRL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2C)c1=O)c1ccccc1Cl ZINC000016284876 553558666 /nfs/dbraw/zinc/55/86/66/553558666.db2.gz CKGVYFJWVYPNMR-ULJKERAFSA-N -2 0 527.068 6.735 40 0 KKABRL O=C([O-])CCCCCCCCCCNC(=O)c1cccc(C(=O)NCCCCCCCCCCC(=O)[O-])c1 ZINC000016386294 553562043 /nfs/dbraw/zinc/56/20/43/553562043.db2.gz BSTYODZXHZFJMZ-UHFFFAOYSA-N -2 0 532.722 6.337 40 0 KKABRL CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc([C@H](Cc2ccc3ccc(Cl)cc3n2)SCC2(CC(=O)[O-])CC2)c1 ZINC000072132261 553643418 /nfs/dbraw/zinc/64/34/18/553643418.db2.gz SJNODSMYYCYZTO-XDSPJLLDSA-N -2 0 732.408 10.050 40 0 in-vitro KKABRL 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 ZINC000097981433 553993776 /nfs/dbraw/zinc/99/37/76/553993776.db2.gz KIYLQLJICUNAHM-HCJBASHISA-N -2 0 664.846 10.478 40 0 KKABRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1cccc(O)c1 ZINC000100535608 554412165 /nfs/dbraw/zinc/41/21/65/554412165.db2.gz HALGWFHXEHLBMK-NOZRDPDXSA-N -2 0 521.404 6.070 40 0 KKABRL O=c1c(C(c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c2ccc(Cl)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100950217 554537296 /nfs/dbraw/zinc/53/72/96/554537296.db2.gz BLXDHYHPSODNRV-CZNDPXEESA-N -2 0 595.102 7.558 40 0 KKABRL COc1cc(C(c2c(C)[n-]n(-c3cccc(C)c3)c2=O)c2c(C)[n-]n(-c3cccc(C)c3)c2=O)cc(Cl)c1OCc1ccccc1 ZINC000101602747 554804471 /nfs/dbraw/zinc/80/44/71/554804471.db2.gz JKQBXUCRGVUMTM-UMSFTDKQSA-N -2 0 635.164 7.712 40 0 KKABRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccc(Cl)cc1Cl ZINC000102835859 555079961 /nfs/dbraw/zinc/07/99/61/555079961.db2.gz PMKINBCXIVZTNG-VWLOTQADSA-N -2 0 574.295 7.468 40 0 KKABRL COC(=O)C(C)(C)[C@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@](C)(O)[C@H](C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CC(=O)[O-] ZINC000514288221 560035427 /nfs/dbraw/zinc/03/54/27/560035427.db2.gz XHIZTTHXBFOZAS-DYKJRRPFSA-N -2 0 532.718 5.697 40 0 biogenic,in-vitro KKABRL C[C@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(/C=C3/C[C@@H](C)Cc4c(C(=O)[O-])c5ccccc5nc43)cc2)C1 ZINC000111677451 571433543 /nfs/dbraw/zinc/43/35/43/571433543.db2.gz KJTAGFPFPPXMOL-MOYOLNDZSA-N -2 0 580.684 8.425 40 0 KKABRL CCC1=C(c2cc(Cl)c3ccccc3c2OCC(=O)[O-])O[C@](CC)(C(=O)c2cc(Cl)c3ccccc3c2OCC(=O)[O-])CC1 ZINC000150368657 571465482 /nfs/dbraw/zinc/46/54/82/571465482.db2.gz ZFEXNHYQHDJAGL-UMSFTDKQSA-N -2 0 637.512 8.190 40 0 KKABRL O=C(CCC(=O)OCc1cc(Br)cc(Br)c1[O-])OCc1cc(Br)cc(Br)c1[O-] ZINC000150377295 571466557 /nfs/dbraw/zinc/46/65/57/571466557.db2.gz QQMBEZQCWPZYIY-UHFFFAOYSA-N -2 0 645.920 5.715 40 0 KKABRL COc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C\c3ccc(Nc4nc(Nc5ccccc5)nc(OC)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1 ZINC000150382257 571467220 /nfs/dbraw/zinc/46/72/20/571467220.db2.gz ONAMMOQWYFWXJY-YPKPFQOOSA-N -2 0 770.810 5.712 40 0 KKABRL O=C1[N-]N=C(c2ccccc2Cl)c2cc(Br)ccc2NC(=O)C(=O)Nc2ccc(Br)cc2C(c2ccccc2Cl)=N[N-]C1=O ZINC000150390274 571472646 /nfs/dbraw/zinc/47/26/46/571472646.db2.gz XQKINTQQTOBLQZ-UHFFFAOYSA-N -2 0 757.226 5.846 40 0 KKABRL CCN(CC)c1ccc(C(c2c(C)[n-]n(-c3ccc(Cl)c(C(=O)[O-])c3)c2=O)c2c(C)[n-]n(-c3ccc(Cl)c(C(=O)[O-])c3)c2=O)c(OC)c1 ZINC000150399632 571477711 /nfs/dbraw/zinc/47/77/11/571477711.db2.gz MQINUAGKDQSXAY-FQLXRVMXSA-N -4 0 694.572 6.406 40 0 KKABRL Nc1ccc(S(=O)(=O)[N-]c2nc(/C=C/c3ccccc3)cc(-c3cc(/C=C/c4ccccc4)nc([N-]S(=O)(=O)c4ccc(N)cc4)n3)n2)cc1 ZINC000150406212 571479712 /nfs/dbraw/zinc/47/97/12/571479712.db2.gz FVYLIPJYKCSQBU-JYFOCSDGSA-N -2 0 702.822 6.040 40 0 KKABRL Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1C ZINC000224282370 571512769 /nfs/dbraw/zinc/51/27/69/571512769.db2.gz GZAHWKBCPIUYAT-RPBOFIJWSA-N -2 0 513.575 5.532 40 0 KKABRL O=c1c(C(c2c(=O)n(-c3ccc(Cl)c(Cl)c3)[n-]c2-c2ccccc2)c2ccccc2)c(-c2ccccc2)[n-]n1-c1ccc(Cl)c(Cl)c1 ZINC000150523540 571520289 /nfs/dbraw/zinc/52/02/89/571520289.db2.gz QYTYQASLXDTSPK-HKBQPEDESA-N -2 0 698.437 10.185 40 0 KKABRL CCCOc1c(Br)cc(C(c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)cc1OCC ZINC000150524304 571520335 /nfs/dbraw/zinc/52/03/35/571520335.db2.gz LSHBTVSTGHVTIB-PGUFJCEWSA-N -2 0 741.686 9.521 40 0 KKABRL Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1 ZINC000224317283 571520549 /nfs/dbraw/zinc/52/05/49/571520549.db2.gz VKOCEYVTUGLEHZ-LOSJGSFVSA-N -2 0 513.575 5.532 40 0 KKABRL CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000224349694 571527925 /nfs/dbraw/zinc/52/79/25/571527925.db2.gz ZKNYFZJMPXDGQO-RPBOFIJWSA-N -2 0 513.575 5.478 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)c1 ZINC000224413467 571540910 /nfs/dbraw/zinc/54/09/10/571540910.db2.gz BJAUUDQHGFYJSE-PKTZIBPZSA-N -2 0 503.511 5.054 40 0 KKABRL CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)[O-])Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)[O-])C2 ZINC000169607938 571553458 /nfs/dbraw/zinc/55/34/58/571553458.db2.gz MGTFJXAPNYZVOC-UHFFFAOYSA-N -2 0 765.000 9.891 40 0 KKABRL CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000223834981 571558759 /nfs/dbraw/zinc/55/87/59/571558759.db2.gz UNGJNJGUOUGDPY-DQEYMECFSA-N -2 0 529.574 5.314 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Br)cc3)o2)c1 ZINC000224511531 571563789 /nfs/dbraw/zinc/56/37/89/571563789.db2.gz XWBMBYINEQFSRV-XZOQPEGZSA-N -2 0 564.417 5.678 40 0 KKABRL COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1Cl ZINC000224070787 571606190 /nfs/dbraw/zinc/60/61/90/571606190.db2.gz FHMVPQHEQXBJCQ-CLJLJLNGSA-N -2 0 594.045 5.594 40 0 KKABRL COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1Cl ZINC000224971198 571635173 /nfs/dbraw/zinc/63/51/73/571635173.db2.gz WCEVPQGBXYWGIF-ZEQRLZLVSA-N -2 0 549.992 5.577 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC4CCCC4)cc3)o2)c1 ZINC000225380441 571747603 /nfs/dbraw/zinc/74/76/03/571747603.db2.gz RVEWFVFLHAJLOO-VSGBNLITSA-N -2 0 569.639 6.237 40 0 KKABRL Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1 ZINC000225637620 571989321 /nfs/dbraw/zinc/98/93/21/571989321.db2.gz YOLKGVDLONRZNG-WUFINQPMSA-N -2 0 584.654 5.356 40 0 KKABRL 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568.991 5.902 40 0 KKABRL CCn1c(S/C(=C\c2cc(Cl)cc(Br)c2[O-])C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634897 572291983 /nfs/dbraw/zinc/29/19/83/572291983.db2.gz XTAMWKWPJTYTIV-IUXPMGMMSA-N -2 0 540.823 5.322 40 0 KKABRL CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000104840955 1069714788 /nfs/dbraw/zinc/71/47/88/1069714788.db2.gz MIEGDMIQQQRLOZ-VWLOTQADSA-N -2 0 610.708 5.554 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2ccc(Cl)c(C(=O)OC(C)C)c2)o1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423092 1069717866 /nfs/dbraw/zinc/71/78/66/1069717866.db2.gz AIZCQBAPMAOTSK-UHFFFAOYSA-N -2 0 623.109 7.745 40 0 KKABRL COC(=O)c1ccccc1-c1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)o1 ZINC000108423145 1069718450 /nfs/dbraw/zinc/71/84/50/1069718450.db2.gz WNFQPYSFTBFRJA-UHFFFAOYSA-N -2 0 560.610 6.313 40 0 KKABRL CCOc1ccc(Cl)cc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423205 1069719476 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CCOC(=O)c1cccc(-c2ccc(C(c3c(=O)[nH][n-]c3-c3ccc(C)cc3)c3c(=O)[nH][n-]c3-c3ccc(C)cc3)o2)c1 ZINC000409367903 1072667734 /nfs/dbraw/zinc/66/77/34/1072667734.db2.gz JHJGUQSBUPAGFB-UHFFFAOYSA-N -2 0 574.637 7.112 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)cc1 ZINC000409367595 1072669413 /nfs/dbraw/zinc/66/94/13/1072669413.db2.gz BGIFBXCVMGAEAN-UHFFFAOYSA-N -2 0 734.876 9.432 40 0 KKABRL CCOc1ccc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c(OCC)c1 ZINC000409367661 1072669930 /nfs/dbraw/zinc/66/99/30/1072669930.db2.gz HPGAPMLIYPERLY-UHFFFAOYSA-N -2 0 524.621 6.472 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)ccc1OCc1ccccc1 ZINC000409367455 1072670330 /nfs/dbraw/zinc/67/03/30/1072670330.db2.gz AFBFIMLMPDTOJI-UHFFFAOYSA-N -2 0 586.692 7.653 40 0 KKABRL COC(=O)c1cc(-c2ccc(C(c3c(=O)[nH][n-]c3-c3ccc(C)cc3)c3c(=O)[nH][n-]c3-c3ccc(C)cc3)o2)ccc1Cl ZINC000409367525 1072671130 /nfs/dbraw/zinc/67/11/30/1072671130.db2.gz DCPXCDNUWKGRSB-UHFFFAOYSA-N -2 0 595.055 7.375 40 0 KKABRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O ZINC001560406166 1073194946 /nfs/dbraw/zinc/19/49/46/1073194946.db2.gz HRTGVWBGWUUUIX-GCRZMCQGSA-N -2 0 501.684 5.813 40 0 KKABRL CCC[C@H](C)c1cc(Cc2cc(Cl)cc(Cl)c2[O-])c(O)c(Cc2cc(Cl)cc(Cl)c2[O-])c1 ZINC000008603019 553096638 /nfs/dbraw/zinc/09/66/38/553096638.db2.gz CXRWSMYCZWHYIS-ZDUSSCGKSA-N -2 0 514.276 8.502 40 0 KKABRL 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 ZINC000077269291 553655051 /nfs/dbraw/zinc/65/50/51/553655051.db2.gz PUOQHFWXBKTHST-AJLPPOICSA-N -2 0 632.835 5.006 40 0 biogenic,in-vitro KKABRL Cc1c(C)c2c(c(C)c1OP(=O)([O-])[O-])CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 ZINC000031334933 553861441 /nfs/dbraw/zinc/86/14/41/553861441.db2.gz JUIUXBHZFNHITF-IEOSBIPESA-N -2 0 510.696 8.606 40 0 KKABRL O=C([O-])c1ccccc1NC(=O)c1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)Nc4ccccc4C(=O)[O-])c(C(=O)[O-])c3)cc2)cc1C(=O)[O-] ZINC000098001213 554051918 /nfs/dbraw/zinc/05/19/18/554051918.db2.gz GWZMDCDZQBXXMM-UHFFFAOYSA-N -4 0 732.610 5.422 40 0 KKABRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@H]5CC[C@]43C)[C@@H]2[C@]1(C)O ZINC000038139695 554261175 /nfs/dbraw/zinc/26/11/75/554261175.db2.gz UIEGOKVPCRANSU-RHXRQWMUSA-N -2 0 502.692 5.269 40 0 biogenic,in-vitro KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000100535430 554412041 /nfs/dbraw/zinc/41/20/41/554412041.db2.gz YKROLTSVPUWONV-UKILVPOCSA-N -2 0 505.405 6.364 40 0 KKABRL Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccccn4)cc3)ccc2Cl)c1 ZINC000060028753 554495294 /nfs/dbraw/zinc/49/52/94/554495294.db2.gz SEAROPMVULSPQP-UHFFFAOYSA-N -2 0 571.080 5.206 40 0 KKABRL O=C([O-])c1ccc(OCCCc2ccc(OCCCCOc3ccccc3)cc2)c(C(=O)N[C@@H]2CCC[C@@H](C(=O)[O-])C2)c1 ZINC000064857651 554517982 /nfs/dbraw/zinc/51/79/82/554517982.db2.gz GKPAULTWHHPIHX-XNMGPUDCSA-N -2 0 589.685 6.008 40 0 in-vitro KKABRL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2C)c1=O)c1ccccc1Cl ZINC000100922649 554522546 /nfs/dbraw/zinc/52/25/46/554522546.db2.gz CKGVYFJWVYPNMR-NSOVKSMOSA-N -2 0 527.068 6.735 40 0 KKABRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccc2c(c1)OCO2 ZINC000100927450 554524667 /nfs/dbraw/zinc/52/46/67/554524667.db2.gz BPAQZTOVPIYXGP-DQEYMECFSA-N -2 0 549.414 5.884 40 0 KKABRL O=c1c(C(c2cccs2)c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100950210 554537285 /nfs/dbraw/zinc/53/72/85/554537285.db2.gz ZFWTWGGDGOPAKF-FIRIVFDPSA-N -2 0 566.686 6.966 40 0 KKABRL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1ccc(Cl)cc1Cl ZINC000101622832 554810307 /nfs/dbraw/zinc/81/03/07/554810307.db2.gz BCKSNOJYFXKLQR-UKILVPOCSA-N -2 0 541.385 6.642 40 0 KKABRL O=C([O-])c1ccc(OCCn2c(CCCc3nc4ccccc4n3CCOc3ccc(C(=O)[O-])cc3)nc3ccccc32)cc1 ZINC000101663425 554822045 /nfs/dbraw/zinc/82/20/45/554822045.db2.gz WFSGHZDAMUCKHL-UHFFFAOYSA-N -2 0 604.663 6.116 40 0 biogenic,in-vitro KKABRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@](C)(CC(=O)[O-])[C@H](C(C)(C)C(=O)[O-])CC[C@]43C)[C@@H]2[C@]1(C)O ZINC000514287807 560035924 /nfs/dbraw/zinc/03/59/24/560035924.db2.gz BGDQNRGNCKACFK-VROHSXMBSA-N -3 0 518.691 5.609 40 0 biogenic,in-vitro KKABRL CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CCC=C(c5cc(Cl)c(O)c(C(=O)[O-])c5)c5cc(Cl)c(O)c(C(=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150340487 562843157 /nfs/dbraw/zinc/84/31/57/562843157.db2.gz VOJOOGPALCATLT-HNUNVNGKSA-N -2 0 767.875 12.750 40 0 KKABRL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)cc1 ZINC000105285020 571392587 /nfs/dbraw/zinc/39/25/87/571392587.db2.gz JQRNTFXZKMIFLI-UHFFFAOYSA-N -2 0 600.118 5.819 40 0 KKABRL CC(C)(C)OC(=O)N[C@](CCC(=O)[O-])(Cc1ccccc1)C(=O)N[C@](CCC(=O)[O-])(Cc1ccccc1)C(=O)OCc1ccccc1 ZINC000150399813 571477801 /nfs/dbraw/zinc/47/78/01/571477801.db2.gz AGWFXYIMLBJQMD-LQFQNGICSA-N -2 0 646.737 5.063 40 0 KKABRL O=C([O-])c1ccc(Oc2ccc(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5ccc(Oc6ccc(C(=O)[O-])c(C(=O)[O-])c6)cc5)cc4)cc3)cc2)cc1C(=O)[O-] ZINC000150414944 571485369 /nfs/dbraw/zinc/48/53/69/571485369.db2.gz LHEPZVNIUULOPE-UHFFFAOYSA-N -4 0 768.687 8.361 40 0 KKABRL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3Cl)c2=O)c2c(C)[n-]n(-c3ccccc3Cl)c2=O)c(Br)c(Br)c1OC ZINC000150523529 571520296 /nfs/dbraw/zinc/52/02/96/571520296.db2.gz UAOKTQGOEZCCSB-RUZDIDTESA-N -2 0 737.276 8.093 40 0 KKABRL 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 ZINC000150655473 571526595 /nfs/dbraw/zinc/52/65/95/571526595.db2.gz KIYLQLJICUNAHM-FQRGRBIMSA-N -2 0 664.846 10.478 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)c1 ZINC000224478041 571555233 /nfs/dbraw/zinc/55/52/33/571555233.db2.gz JNBJHKRGQTZSQS-XZOQPEGZSA-N -2 0 519.966 5.569 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)c1 ZINC000224882764 571626322 /nfs/dbraw/zinc/62/63/22/571626322.db2.gz FGBIJCQQAVFCPU-XZOQPEGZSA-N -2 0 535.965 5.274 40 0 KKABRL CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)cc2Cl)CC1 ZINC000224999732 571637933 /nfs/dbraw/zinc/63/79/33/571637933.db2.gz BADSVORSRWLKOG-VMPREFPWSA-N -2 0 617.127 6.805 40 0 KKABRL COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1NC(=O)C(C)(C)C ZINC000225114621 571648832 /nfs/dbraw/zinc/64/88/32/571648832.db2.gz MPAQLPZYADBOLA-SXOMAYOGSA-N -2 0 614.680 5.908 40 0 KKABRL CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1C ZINC000225170896 571654270 /nfs/dbraw/zinc/65/42/70/571654270.db2.gz DJFNFEBIHYUVRG-RRPNLBNLSA-N -2 0 570.627 5.572 40 0 KKABRL C[C@@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)cc2Cl)C1 ZINC000260916243 571848038 /nfs/dbraw/zinc/84/80/38/571848038.db2.gz ICNLVUULIKARAM-QIWJQHFFSA-N -2 0 631.154 7.051 40 0 KKABRL Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1 ZINC000225655632 572002817 /nfs/dbraw/zinc/00/28/17/572002817.db2.gz GAALUFDOBKORJD-RRPNLBNLSA-N -2 0 570.627 5.048 40 0 KKABRL COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C(=O)[O-])o1 ZINC000408631862 572288149 /nfs/dbraw/zinc/28/81/49/572288149.db2.gz GVTRTZGEMVDTPX-JJFYIABZSA-N -2 0 617.861 6.656 40 0 KKABRL CCn1c(S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632940 572289538 /nfs/dbraw/zinc/28/95/38/572289538.db2.gz HVVGEKLWIOWOOD-NDENLUEZSA-N -2 0 530.389 6.448 40 0 KKABRL CCCc1nc(SC(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C(=O)[O-])n[nH]1 ZINC000408633480 572290268 /nfs/dbraw/zinc/29/02/68/572290268.db2.gz YWWNZHBDAWQSAF-WQRHYEAKSA-N -2 0 518.389 5.015 40 0 KKABRL O=C([O-])/C(=C/c1ccc(OCc2cccc(C(=O)[O-])c2)cc1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634978 572292084 /nfs/dbraw/zinc/29/20/84/572292084.db2.gz WAVBJPYSFJUFEX-BKUYFWCQSA-N -2 0 508.939 5.885 40 0 KKABRL CCOc1cc(C(=O)[O-])ccc1-c1nn(CCc2ccccc2)c(-c2cccc(OC)c2)c1CCC(=O)[O-] ZINC000257233640 572309642 /nfs/dbraw/zinc/30/96/42/572309642.db2.gz GQBXOONBTZAVBM-UHFFFAOYSA-N -2 0 514.578 5.583 40 0 KKABRL CCCOc1cc(CCC(=O)[O-])ccc1-c1nn(CCc2ccccc2)c(-c2cccc(OC)c2)c1CCC(=O)[O-] ZINC000257261624 572312196 /nfs/dbraw/zinc/31/21/96/572312196.db2.gz LIDSRDGHKYRRKJ-UHFFFAOYSA-N -2 0 556.659 6.292 40 0 KKABRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@@](C)(C(=O)[O-])[C@@H](O)[C@@H](O)C[C@@]43C)[C@@H]2C1 ZINC000248332069 574412844 /nfs/dbraw/zinc/41/28/44/574412844.db2.gz IDGXIXSKISLYAC-HWNKKRSKSA-N -2 0 502.692 5.269 40 0 endogenous,in-man KKABRL CCCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OCC ZINC000108423269 1069719124 /nfs/dbraw/zinc/71/91/24/1069719124.db2.gz NOXFSWMCZIDJEZ-UHFFFAOYSA-N -2 0 538.648 6.454 40 0 KKABRL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(C)=O ZINC000108423282 1069719395 /nfs/dbraw/zinc/71/93/95/1069719395.db2.gz USJLDIVJGKEGRJ-UHFFFAOYSA-N -2 0 538.604 5.590 40 0 KKABRL CCCCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OC ZINC000108423313 1069720210 /nfs/dbraw/zinc/72/02/10/1069720210.db2.gz JSHOGLIFEAZDTD-UHFFFAOYSA-N -2 0 538.648 6.454 40 0 KKABRL CCCOc1c(Br)cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OCC ZINC000108423405 1069721235 /nfs/dbraw/zinc/72/12/35/1069721235.db2.gz DOSXSXWGSBCYIP-UHFFFAOYSA-N -2 0 617.544 7.216 40 0 KKABRL CCCOc1c2cccc1Cc1cc(C(=O)[O-])cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(=O)[O-])cc(c1O)C2 ZINC000409422044 1069814332 /nfs/dbraw/zinc/81/43/32/1069814332.db2.gz ODSDVAYNPQQFCY-UHFFFAOYSA-N -2 0 596.676 6.748 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)ccc1OCc1ccc(Br)cc1 ZINC000409373043 1070896406 /nfs/dbraw/zinc/89/64/06/1070896406.db2.gz SITMPBDSWPOBSF-UHFFFAOYSA-N -2 0 651.561 8.025 40 0 KKABRL O=C([O-])CCSc1nc2ccc(NC(=O)c3c(Br)c(Br)c(Br)c(Br)c3C(=O)[O-])cc2s1 ZINC000408748634 1071691473 /nfs/dbraw/zinc/69/14/73/1071691473.db2.gz BKQJBSSJJLZFQM-UHFFFAOYSA-N -2 0 718.037 6.864 40 0 KKABRL Cn1c([O-])c(C(c2cc(Br)c(OCc3ccccc3F)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409075227 1072063539 /nfs/dbraw/zinc/06/35/39/1072063539.db2.gz PYKSRIFSCKJOQS-UHFFFAOYSA-N -2 0 714.433 5.054 40 0 KKABRL Cn1c([O-])c(C(c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409070965 1072092453 /nfs/dbraw/zinc/09/24/53/1072092453.db2.gz PNNTVLVPZFRJHQ-UHFFFAOYSA-N -2 0 765.333 6.222 40 0 KKABRL Cn1c([O-])c(C(c2cc(Cl)c(OCc3ccc(Br)cc3)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409070567 1072095332 /nfs/dbraw/zinc/09/53/32/1072095332.db2.gz ZPHKMNMZZMPBTA-UHFFFAOYSA-N -2 0 730.888 5.569 40 0 KKABRL Cn1c([O-])c(C(c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409087620 1072307632 /nfs/dbraw/zinc/30/76/32/1072307632.db2.gz JEXPLZJPWCPBQL-UHFFFAOYSA-N -2 0 676.431 6.004 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(OCc3cccc4ccccc43)c(Br)c2)cc1 ZINC000409373620 1072624778 /nfs/dbraw/zinc/62/47/78/1072624778.db2.gz WQPUFSZAVDNETF-UHFFFAOYSA-N -2 0 671.595 9.170 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409373512 1072641832 /nfs/dbraw/zinc/64/18/32/1072641832.db2.gz UZPAMZGYWTVDBL-UHFFFAOYSA-N -2 0 571.464 8.242 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccccc2I)cc1 ZINC000409373105 1072642976 /nfs/dbraw/zinc/64/29/76/1072642976.db2.gz PNJDYENIBHFWCA-UHFFFAOYSA-N -2 0 562.411 6.280 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2cn(CCC(N)=O)c3ccccc23)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409371957 1072647057 /nfs/dbraw/zinc/64/70/57/1072647057.db2.gz NDPWDTLUMIMUIY-UHFFFAOYSA-N -2 0 546.631 5.505 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(OC(C)C)cc2OC(C)C)cc1 ZINC000409371896 1072648320 /nfs/dbraw/zinc/64/83/20/1072648320.db2.gz MBXYLOOIWZHYLS-UHFFFAOYSA-N -2 0 552.675 7.249 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(I)c1OCc1ccccc1 ZINC000409371343 1072649265 /nfs/dbraw/zinc/64/92/65/1072649265.db2.gz HVNHZIRQIIKIHN-UHFFFAOYSA-N -2 0 712.588 8.257 40 0 KKABRL CCn1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccccc21 ZINC000409371454 1072649670 /nfs/dbraw/zinc/64/96/70/1072649670.db2.gz IVVPSNYCXZQIAJ-UHFFFAOYSA-N -2 0 503.606 6.650 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccc(C(=O)[O-])cc3)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409370757 1072651883 /nfs/dbraw/zinc/65/18/83/1072651883.db2.gz DRUGVPWJHSLPJP-UHFFFAOYSA-N -3 0 546.583 6.633 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)ccc1OCc1cccc2ccccc21 ZINC000409370644 1072652430 /nfs/dbraw/zinc/65/24/30/1072652430.db2.gz BSTGTXJOKSUQAR-UHFFFAOYSA-N -2 0 636.752 8.806 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc(Br)cc(Br)c2OCc2ccccc2)cc1 ZINC000409370389 1072654246 /nfs/dbraw/zinc/65/42/46/1072654246.db2.gz PZIZXLWZBLKBCJ-UHFFFAOYSA-N -2 0 700.431 8.779 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2cn(Cc3cccc4ccccc43)c3ccccc23)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409369377 1072659235 /nfs/dbraw/zinc/65/92/35/1072659235.db2.gz LKGKBRDHISELLH-UHFFFAOYSA-N -2 0 615.737 8.831 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2cn(Cc3ccccc3C)c3ccccc23)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409368295 1072664943 /nfs/dbraw/zinc/66/49/43/1072664943.db2.gz RHNLXUODDDCZKL-UHFFFAOYSA-N -2 0 579.704 7.986 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Cl)c1O ZINC000409368273 1072666632 /nfs/dbraw/zinc/66/66/32/1072666632.db2.gz WLUUDDQTSTUWIJ-UHFFFAOYSA-N -2 0 531.012 6.433 40 0 KKABRL CCOc1c(I)cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1OC ZINC000409367730 1072668339 /nfs/dbraw/zinc/66/83/39/1072668339.db2.gz JQDNRWMGRVOGKL-UHFFFAOYSA-N -2 0 636.490 6.687 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(I)c1OCc1cccc2ccccc21 ZINC000409367476 1072670355 /nfs/dbraw/zinc/67/03/55/1072670355.db2.gz AZZQXCDWKKJBOE-UHFFFAOYSA-N -2 0 748.621 9.020 40 0 KKABRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000067910936 290696871 /nfs/dbraw/zinc/69/68/71/290696871.db2.gz IUCHKMAZAWJNBJ-VSJXWKSJSA-N -2 0 632.835 5.150 40 0 biogenic,in-vitro KKABRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000008234238 291914158 /nfs/dbraw/zinc/91/41/58/291914158.db2.gz IUCHKMAZAWJNBJ-RCYXVVTDSA-N -2 0 632.835 5.150 40 0 biogenic,in-vitro KKABRL O=C([O-])C(=Cc1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408634562 195480903 /nfs/dbraw/zinc/48/09/03/195480903.db2.gz RRCLOGSMBYKVKF-ZDLGFXPLSA-N -2 0 502.335 5.955 40 0 KKABRL COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)C(=O)[O-])o2)c1 ZINC000408635283 195484183 /nfs/dbraw/zinc/48/41/83/195484183.db2.gz ZVPRVEIJGHHLQG-KSEXSDGBSA-N -2 0 534.546 5.249 40 0 KKABRL O=C([O-])CC[C@@H](NC(=O)c1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc1)C(=O)[O-] ZINC000001619018 551686222 /nfs/dbraw/zinc/68/62/22/551686222.db2.gz DSIDFXWFPQEJGN-HXUWFJFHSA-N -2 0 538.482 5.107 40 0 KKABRL 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 ZINC000097981435 553993770 /nfs/dbraw/zinc/99/37/70/553993770.db2.gz KIYLQLJICUNAHM-YCDHCDGWSA-N -2 0 664.846 10.478 40 0 KKABRL C[C@@H]1N=C(Sc2cc(C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)c([O-])c3ccccc23)N(c2ccccc2)N1 ZINC000059662783 554420527 /nfs/dbraw/zinc/42/05/27/554420527.db2.gz GJKPQKNHYCMGME-OAHLLOKOSA-N -3 0 542.573 5.013 40 0 KKABRL CC(=C\C(=O)[O-])/C=C(\C)C[C@H](C)CCCC[C@H](O)[C@@H](CO)C(=O)O[C@@H](CCCC[C@@H](C)C/C(C)=C/C(C)=C/C(=O)[O-])[C@@H](CO)C(=O)[O-] ZINC000067910196 554536053 /nfs/dbraw/zinc/53/60/53/554536053.db2.gz DQBXBQIOPVLJEV-DOWCBMOOSA-N -3 0 666.849 5.688 40 0 biogenic,in-vitro KKABRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1cccc(O)c1 ZINC000101620046 554808371 /nfs/dbraw/zinc/80/83/71/554808371.db2.gz TWZRVXDHQOQAQT-VWLOTQADSA-N -2 0 521.404 5.866 40 0 KKABRL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc(Br)c1O ZINC000101620439 554809152 /nfs/dbraw/zinc/80/91/52/554809152.db2.gz IIXABSQWENSRHU-RUZDIDTESA-N -2 0 561.436 5.331 40 0 KKABRL CC(=C\C(=O)[O-])/C=C(\C)C[C@H](C)CCCC[C@H](O)[C@H](CO)C(=O)O[C@H](CCCC[C@H](C)C/C(C)=C/C(C)=C/C(=O)[O-])[C@H](CO)C(=O)[O-] ZINC000253389259 565210737 /nfs/dbraw/zinc/21/07/37/565210737.db2.gz DQBXBQIOPVLJEV-MSVNHTMOSA-N -3 0 666.849 5.688 40 0 biogenic,in-vitro KKABRL Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4cccc(Oc5ccc(C(=O)[O-])c(C(=O)[O-])c5)c4)cc3C2=O)cc1C ZINC000105646529 571408049 /nfs/dbraw/zinc/40/80/49/571408049.db2.gz ZUCNAGKTBNYAOK-UHFFFAOYSA-N -2 0 550.523 5.545 40 0 KKABRL O=C([O-])c1ccc(Oc2ccc(N3C(=O)c4c(c(Br)c(Br)c(Br)c4Br)C3=O)cc2)cc1C(=O)[O-] ZINC000150408006 571480530 /nfs/dbraw/zinc/48/05/30/571480530.db2.gz MFUNBPNHXCCWTP-UHFFFAOYSA-N -2 0 718.930 6.726 40 0 KKABRL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cc(C)ccc4C)c3)cc2)c1 ZINC000150435796 571495814 /nfs/dbraw/zinc/49/58/14/571495814.db2.gz NDQOZLNUOYRGCZ-UHFFFAOYSA-N -2 0 630.144 5.828 40 0 KKABRL CC(C)(c1ccc(Oc2ccc(S(=O)(=O)c3ccc(C(=O)[O-])c(C(=O)[O-])c3)cc2)cc1)c1ccc(Oc2ccc(S(=O)(=O)c3ccc(C(=O)[O-])c(C(=O)[O-])c3)cc2)cc1 ZINC000150453436 571503569 /nfs/dbraw/zinc/50/35/69/571503569.db2.gz DOWSHKLCSYIFGG-UHFFFAOYSA-N -4 0 836.849 8.056 40 0 KKABRL O=C([O-])c1ccc(S(=O)(=O)c2ccc(Oc3ccc(Oc4ccc(S(=O)(=O)c5ccc(C(=O)[O-])c(C(=O)[O-])c5)cc4)cc3)cc2)cc1C(=O)[O-] ZINC000150453434 571503651 /nfs/dbraw/zinc/50/36/51/571503651.db2.gz KDZNEHUOJMSSGV-UHFFFAOYSA-N -4 0 718.670 5.730 40 0 KKABRL CC(C)(C)C(=O)Nc1cccc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4cccc(NC(=O)C(C)(C)C)c4)c(C(=O)[O-])c3)cc2C(=O)[O-])c1 ZINC000150476375 571510863 /nfs/dbraw/zinc/51/08/63/571510863.db2.gz JJQCRLIIDHSHEO-UHFFFAOYSA-N -2 0 678.742 7.224 40 0 KKABRL Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1C ZINC000224282455 571512711 /nfs/dbraw/zinc/51/27/11/571512711.db2.gz GZAHWKBCPIUYAT-JWQCQUIFSA-N -2 0 513.575 5.532 40 0 KKABRL CCOc1ccc2nc([N-]S(=O)(=O)c3cc(S(=O)(=O)[N-]c4nc5ccc(OCC)cc5s4)c(OC)cc3OC)sc2c1 ZINC000150583656 571521795 /nfs/dbraw/zinc/52/17/95/571521795.db2.gz VMVKJVUVAYYRLZ-UHFFFAOYSA-N -2 0 650.782 5.322 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)c1 ZINC000224446867 571548032 /nfs/dbraw/zinc/54/80/32/571548032.db2.gz KFWDCLFYHMAIDG-DHIUTWEWSA-N -2 0 503.511 5.054 40 0 KKABRL Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)cc2)cc1 ZINC000224719906 571610052 /nfs/dbraw/zinc/61/00/52/571610052.db2.gz FOYYGRZVQKKMRB-IHLOFXLRSA-N -2 0 591.645 7.016 40 0 KKABRL COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1Cl ZINC000224971274 571635174 /nfs/dbraw/zinc/63/51/74/571635174.db2.gz WCEVPQGBXYWGIF-BJKOFHAPSA-N -2 0 549.992 5.577 40 0 KKABRL CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1Cl ZINC000225142878 571651537 /nfs/dbraw/zinc/65/15/37/571651537.db2.gz QOZGAJAIVVHGKE-CLJLJLNGSA-N -2 0 605.072 6.163 40 0 KKABRL CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1C ZINC000225170932 571654266 /nfs/dbraw/zinc/65/42/66/571654266.db2.gz DJFNFEBIHYUVRG-KAYWLYCHSA-N -2 0 570.627 5.572 40 0 KKABRL C[C@@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)cc2Cl)C1 ZINC000260916238 571847978 /nfs/dbraw/zinc/84/79/78/571847978.db2.gz ICNLVUULIKARAM-DGPJHQFBSA-N -2 0 631.154 7.051 40 0 KKABRL COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cccc(C)c4C)c3)cc2)c(OC)c1 ZINC000408546118 572222193 /nfs/dbraw/zinc/22/21/93/572222193.db2.gz CINXHHZJTRFDBM-UHFFFAOYSA-N -2 0 630.144 5.828 40 0 KKABRL Cc1[n-]n(-c2ccccc2Br)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2Br)c1=O)c1ccc(Br)cc1 ZINC000248034020 572252800 /nfs/dbraw/zinc/25/28/00/572252800.db2.gz MTQMJWOUZYTNMD-LNWKWYTESA-N -2 0 673.203 7.136 40 0 KKABRL COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C(=O)[O-])n[nH]1 ZINC000408630724 572286391 /nfs/dbraw/zinc/28/63/91/572286391.db2.gz CFRGVSZXPHSAHY-GRSHGNNSSA-N -2 0 532.361 5.963 40 0 KKABRL COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)c([O-])c(Br)c3)C(=O)[O-])o2)c1 ZINC000408631066 572286985 /nfs/dbraw/zinc/28/69/85/572286985.db2.gz BUGBQORZXSCSHO-WCSRMQSCSA-N -2 0 558.204 5.202 40 0 KKABRL COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C(=O)[O-])n[nH]1 ZINC000408632250 572288593 /nfs/dbraw/zinc/28/85/93/572288593.db2.gz PHQMEFNGBFGDBJ-GRSHGNNSSA-N -2 0 532.361 5.963 40 0 KKABRL CCn1c(S/C(=C\c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632419 572288694 /nfs/dbraw/zinc/28/86/94/572288694.db2.gz IRQGSNXJHZQERX-SXGWCWSVSA-N -2 0 528.801 5.606 40 0 KKABRL O=C([O-])C(=Cc1cc(Br)c([O-])c(Br)c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632696 572289098 /nfs/dbraw/zinc/28/90/98/572289098.db2.gz HATQKBVKNMANLW-QPEQYQDCSA-N -2 0 531.613 5.574 40 0 KKABRL COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)cc(Cl)c2[O-])C(=O)[O-])n[nH]1 ZINC000408633158 572289838 /nfs/dbraw/zinc/28/98/38/572289838.db2.gz WPNSBLFSUHGDLY-RZNTYIFUSA-N -2 0 517.188 5.473 40 0 KKABRL CCn1c(S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633471 572290249 /nfs/dbraw/zinc/29/02/49/572290249.db2.gz NFMVGIPIPSPEJR-UCQKPKSFSA-N -2 0 535.578 5.467 40 0 KKABRL COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)c([O-])c(I)c3)C(=O)[O-])o2)c1 ZINC000408634001 572290875 /nfs/dbraw/zinc/29/08/75/572290875.db2.gz QVTLYRBRWLMPDB-WCSRMQSCSA-N -2 0 605.204 5.044 40 0 KKABRL COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4C)o3)C(=O)[O-])o2)c1 ZINC000408634687 572291673 /nfs/dbraw/zinc/29/16/73/572291673.db2.gz WMMPRVNXCMKUIR-MTJSOVHGSA-N -2 0 508.508 5.238 40 0 KKABRL CCn1c(S/C(=C\c2cc(Br)c([O-])c(Br)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634922 572291931 /nfs/dbraw/zinc/29/19/31/572291931.db2.gz XZPXTQGVNBGDRF-DHDCSXOGSA-N -2 0 559.667 6.067 40 0 KKABRL CCCOc1cc(CC(=O)[O-])ccc1-c1nn(CCc2ccccc2)c(-c2cccc(Br)c2)c1CCC(=O)[O-] ZINC000257212465 572307492 /nfs/dbraw/zinc/30/74/92/572307492.db2.gz CDNGFXCTTAPQTC-UHFFFAOYSA-N -2 0 591.502 6.655 40 0 KKABRL CCCOc1cc(CCC(=O)[O-])ccc1-c1nn(Cc2ccccc2)c(-c2ccc(Br)cc2)c1CCC(=O)[O-] ZINC000257238873 572310080 /nfs/dbraw/zinc/31/00/80/572310080.db2.gz HMWURTJEQWUEQO-UHFFFAOYSA-N -2 0 591.502 6.851 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(N2CCOCC2)cc1 ZINC000108423185 1069718570 /nfs/dbraw/zinc/71/85/70/1069718570.db2.gz YHMCWQZIHSAPRP-UHFFFAOYSA-N -2 0 521.621 5.103 40 0 KKABRL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc(Br)c1OCC ZINC000108423413 1069720860 /nfs/dbraw/zinc/72/08/60/1069720860.db2.gz GDIPMXHODVYRMS-UHFFFAOYSA-N -2 0 603.517 6.826 40 0 KKABRL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc(Cl)c1OC ZINC000108423423 1069721137 /nfs/dbraw/zinc/72/11/37/1069721137.db2.gz GYLGLTJONWVDNQ-UHFFFAOYSA-N -2 0 545.039 6.327 40 0 KKABRL CC(C)(C)c1cc2c(OCC(=O)[O-])c(c1)Cc1cc(N)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)[O-])Cc1cc(N)cc(c1O)C2 ZINC000409421891 1069813928 /nfs/dbraw/zinc/81/39/28/1069813928.db2.gz HFBATUUPJAZKCE-UHFFFAOYSA-N -2 0 682.814 6.461 40 0 KKABRL COC(=O)c1ccccc1-c1ccc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)o1 ZINC000409372598 1070895917 /nfs/dbraw/zinc/89/59/17/1070895917.db2.gz NBRDJZFXCKNBAZ-UHFFFAOYSA-N -2 0 560.610 6.722 40 0 KKABRL Cc1cccc(COc2c(Br)cc(C(c3c([O-])n(C)c(=S)n(C)c3=O)c3c([O-])n(C)c(=S)n(C)c3=O)cc2Br)c1 ZINC000409069235 1072105912 /nfs/dbraw/zinc/10/59/12/1072105912.db2.gz IDWIUKJOYZLUPF-UHFFFAOYSA-N -2 0 710.470 5.224 40 0 KKABRL CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000409109071 1072402623 /nfs/dbraw/zinc/40/26/23/1072402623.db2.gz XJLNBQSGYJIEMQ-UHFFFAOYSA-N -2 0 667.209 5.596 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Br)c1OCc1cccc2ccccc21 ZINC000409373970 1072639975 /nfs/dbraw/zinc/63/99/75/1072639975.db2.gz WIVYGJCIEUVJKC-UHFFFAOYSA-N -2 0 715.648 9.568 40 0 KKABRL Cc1ccc(COc2cccc(C(c3c(=O)[nH][n-]c3-c3ccc(C)cc3)c3c(=O)[nH][n-]c3-c3ccc(C)cc3)c2)cc1 ZINC000409373326 1072642285 /nfs/dbraw/zinc/64/22/85/1072642285.db2.gz UILUNUYJZDQCPW-UHFFFAOYSA-N -2 0 556.666 7.562 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccccc1Cl ZINC000409371192 1072651303 /nfs/dbraw/zinc/65/13/03/1072651303.db2.gz GXXPPYHTRJWPGH-UHFFFAOYSA-N -2 0 700.033 9.069 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1 ZINC000409370779 1072651779 /nfs/dbraw/zinc/65/17/79/1072651779.db2.gz DTTUJHFSZUUQSX-UHFFFAOYSA-N -2 0 700.431 8.779 40 0 KKABRL CCOC(=O)COc1ccc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409369887 1072656426 /nfs/dbraw/zinc/65/64/26/1072656426.db2.gz GZFGLCZLXZXWGH-UHFFFAOYSA-N -2 0 538.604 5.617 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1 ZINC000409369470 1072658006 /nfs/dbraw/zinc/65/80/06/1072658006.db2.gz ONECVMPLOCBWIO-UHFFFAOYSA-N -2 0 611.529 8.561 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(I)c1OCc1cccc2ccccc21 ZINC000409368762 1072662643 /nfs/dbraw/zinc/66/26/43/1072662643.db2.gz LGNXRCKISHJJGM-UHFFFAOYSA-N -2 0 762.648 9.411 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccc(Br)cc1 ZINC000409368778 1072662676 /nfs/dbraw/zinc/66/26/76/1072662676.db2.gz LYPLZVDHCJAFFW-UHFFFAOYSA-N -2 0 744.484 9.178 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000409368201 1072666123 /nfs/dbraw/zinc/66/61/23/1072666123.db2.gz PGFNEPBSJPPYSP-UHFFFAOYSA-N -2 0 767.451 9.174 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccccc2OCc2cccc3ccccc32)cc1 ZINC000409367846 1072667682 /nfs/dbraw/zinc/66/76/82/1072667682.db2.gz IATCPFHTXHEXQP-UHFFFAOYSA-N -2 0 592.699 8.407 40 0 KKABRL COc1cc(OC)c(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1Cl ZINC000409367815 1072668728 /nfs/dbraw/zinc/66/87/28/1072668728.db2.gz HDQKLMRJGONFMC-UHFFFAOYSA-N -2 0 531.012 6.346 40 0 KKABRL COc1cccc(C)c1C(=O)O[C@@H]1[C@H](O)C[C@H](O[C@@H]2CCC[C@@H]3[C@@H]2C=C[C@@H]2CCCCC=C[C@@H]4C=C(C(=O)[O-])[C@H](C)C[C@@]45OC(=O)C(=C5[O-])OC(=O)[C@@]32C)O[C@H]1C ZINC000958322880 1072833653 /nfs/dbraw/zinc/83/36/53/1072833653.db2.gz LFHJFVMNBDWRFW-WVKPHPHYSA-N -2 0 790.903 6.424 40 0 KKABRL CCCCCCNC(=O)c1nc(-c2cccc3ccccc32)oc1Cc1ccc(OP(=O)([O-])[O-])cc1 ZINC000014973109 1073203741 /nfs/dbraw/zinc/20/37/41/1073203741.db2.gz NUEVMWXZKGBDPT-UHFFFAOYSA-N -2 0 508.511 5.867 40 0 KKABRL 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 ZINC000067902651 290714814 /nfs/dbraw/zinc/71/48/14/290714814.db2.gz PUOQHFWXBKTHST-LCFOVBOJSA-N -2 0 632.835 5.006 40 0 biogenic,in-vitro KKABRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@@]43C)[C@H]2[C@@]1(C)O ZINC000248339988 291547298 /nfs/dbraw/zinc/54/72/98/291547298.db2.gz UIEGOKVPCRANSU-CPFYGROTSA-N -2 0 502.692 5.269 40 0 biogenic,in-vitro KKABRL 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 ZINC000067910375 291984453 /nfs/dbraw/zinc/98/44/53/291984453.db2.gz PUOQHFWXBKTHST-RDHWLSTBSA-N -2 0 632.835 5.006 40 0 biogenic,in-vitro KKABRL O=C([O-])c1cc(C(=O)c2ccc(C(=O)Nc3cccc4ccccc43)c(C(=O)[O-])c2)ccc1C(=O)Nc1cccc2ccccc21 ZINC000005328475 552497177 /nfs/dbraw/zinc/49/71/77/552497177.db2.gz DOPQQAQBRVYWLV-UHFFFAOYSA-N -2 0 608.606 7.125 40 0 KKABRL O=C([O-])CC[C@H](NC(=O)c1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc1)C(=O)[O-] ZINC000008652983 553107724 /nfs/dbraw/zinc/10/77/24/553107724.db2.gz DSIDFXWFPQEJGN-FQEVSTJZSA-N -2 0 538.482 5.107 40 0 KKABRL CCCCN(C(=O)c1ccc(C(=O)N(CCCC)c2ccc(C(=O)[O-])cc2)cc1)c1ccc(C(=O)[O-])cc1 ZINC000016638773 553570523 /nfs/dbraw/zinc/57/05/23/553570523.db2.gz RFXSCDKYMYVXAR-UHFFFAOYSA-N -2 0 516.594 5.977 40 0 KKABRL CCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C\c3ccc(Nc4nc(NCC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1 ZINC000095851078 553713949 /nfs/dbraw/zinc/71/39/49/553713949.db2.gz HCPYVPARJNWQLE-NXVVXOECSA-N -2 0 796.896 6.558 40 0 KKABRL 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 ZINC000097981436 553993779 /nfs/dbraw/zinc/99/37/79/553993779.db2.gz IZSWOMGIYIUFCQ-HCJBASHISA-N -2 0 664.846 10.478 40 0 KKABRL Cc1ccc(C(c2c([O-])nc(Nc3ccccc3)n(-c3ccccc3)c2=O)c2c([O-])nc(Nc3ccccc3)n(-c3ccccc3)c2=O)cc1 ZINC000098005126 554057083 /nfs/dbraw/zinc/05/70/83/554057083.db2.gz YOCDXUPOKNKAQZ-UHFFFAOYSA-N -2 0 660.734 7.165 40 0 KKABRL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)ccc2Cl)c(C)c1 ZINC000060028629 554493950 /nfs/dbraw/zinc/49/39/50/554493950.db2.gz OMHXECIXKSBYME-UHFFFAOYSA-N -2 0 600.122 5.218 40 0 KKABRL O=C([O-])c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)[O-])C2)c1 ZINC000064859496 554518793 /nfs/dbraw/zinc/51/87/93/554518793.db2.gz HRJWSEPIRZRGCL-BDYUSTAISA-N -2 0 595.733 6.278 40 0 in-vitro KKABRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@@]43C)[C@@H]2[C@@]1(C)O ZINC000067912569 554537611 /nfs/dbraw/zinc/53/76/11/554537611.db2.gz UIEGOKVPCRANSU-CKVXEHROSA-N -2 0 502.692 5.269 40 0 biogenic,in-vitro KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1OCC(=O)Nc1ccccc1 ZINC000101572113 554798150 /nfs/dbraw/zinc/79/81/50/554798150.db2.gz YAQLPYIVASWZRC-XIFFEERXSA-N -2 0 585.664 5.871 40 0 KKABRL CCOc1c(Cl)cc(C(c2c(C)[n-]n(-c3ccc(F)cc3)c2=O)c2c(C)[n-]n(-c3ccc(F)cc3)c2=O)cc1OC ZINC000101603213 554804794 /nfs/dbraw/zinc/80/47/94/554804794.db2.gz TVHCWHYCRQFWAI-HHHXNRCGSA-N -2 0 581.019 6.193 40 0 KKABRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1cccc(O)c1 ZINC000101620041 554808358 /nfs/dbraw/zinc/80/83/58/554808358.db2.gz TWZRVXDHQOQAQT-RUZDIDTESA-N -2 0 521.404 5.866 40 0 KKABRL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1ccc(Cl)cc1Cl ZINC000101622834 554810273 /nfs/dbraw/zinc/81/02/73/554810273.db2.gz BCKSNOJYFXKLQR-NOZRDPDXSA-N -2 0 541.385 6.642 40 0 KKABRL Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Br)cc2)c1=O)c1cccc(O)c1 ZINC000102835690 555079918 /nfs/dbraw/zinc/07/99/18/555079918.db2.gz YIYRBZUWTLJTKS-RUZDIDTESA-N -2 0 610.306 6.085 40 0 KKABRL CC(C)=CCC[C@]1(C)Oc2cc3c(c4occ(c42)[C@H]1CCC(C)=O)CN([C@H](CCC(=O)[O-])C(=O)[O-])C3=O ZINC000604377323 560029113 /nfs/dbraw/zinc/02/91/13/560029113.db2.gz BACVPQIMRFXZOM-CJYOKPGZSA-N -2 0 511.571 5.057 40 0 biogenic,in-vitro KKABRL CC(C)=CCC[C@@]1(C)Oc2cc3c(c4occ(c42)[C@H]1CCC(C)=O)CN([C@H](CCC(=O)[O-])C(=O)[O-])C3=O ZINC000604377324 560029148 /nfs/dbraw/zinc/02/91/48/560029148.db2.gz BACVPQIMRFXZOM-UMQWNRPGSA-N -2 0 511.571 5.057 40 0 biogenic,in-vitro KKABRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@@]43C)[C@@H]2[C@@]1(C)O ZINC000248339991 560036724 /nfs/dbraw/zinc/03/67/24/560036724.db2.gz UIEGOKVPCRANSU-UCJYKSABSA-N -2 0 502.692 5.269 40 0 biogenic,in-vitro KKABRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CCC=C(c5cc(Cl)c(O)c(C(=O)[O-])c5)c5cc(Cl)c(O)c(C(=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150340494 562843153 /nfs/dbraw/zinc/84/31/53/562843153.db2.gz VOJOOGPALCATLT-PRUFEKCUSA-N -2 0 767.875 12.750 40 0 KKABRL CC(=C\C(=O)[O-])/C=C(\C)C[C@H](C)CCCC[C@@H](OC(=O)[C@@H](CO)[C@@H](O)CCCC[C@@H](C)C/C(C)=C/C(C)=C/C(=O)[O-])[C@H](CO)C(=O)[O-] ZINC000253389257 565210749 /nfs/dbraw/zinc/21/07/49/565210749.db2.gz DQBXBQIOPVLJEV-GTQYDJMVSA-N -3 0 666.849 5.688 40 0 biogenic,in-vitro KKABRL 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 ZINC000253476440 565212164 /nfs/dbraw/zinc/21/21/64/565212164.db2.gz PUOQHFWXBKTHST-KPCYCZIZSA-N -2 0 632.835 5.006 40 0 biogenic,in-vitro KKABRL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4C)c3)cc2)c1 ZINC000108321090 571423269 /nfs/dbraw/zinc/42/32/69/571423269.db2.gz UMMICGNYZNITQA-UHFFFAOYSA-N -2 0 616.117 5.520 40 0 KKABRL O=C([O-])c1ccc(C(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(=O)c4ccc(Cl)c(N5C(=O)c6ccc(C(=O)c7ccc(C(=O)[O-])cc7)cc6C5=O)c4)cc2)C3=O)cc1 ZINC000150348010 571460980 /nfs/dbraw/zinc/46/09/80/571460980.db2.gz HBBCPOIYSIGCFZ-UHFFFAOYSA-N -2 0 803.135 7.031 40 0 KKABRL O=S(=O)([O-])c1cc2c(cc1Nc1ccccc1)Oc1c(Cl)c3c(c(Cl)c1=N2)Oc1cc(Nc2ccccc2)c(S(=O)(=O)[O-])cc1N=3 ZINC000150349967 571461668 /nfs/dbraw/zinc/46/16/68/571461668.db2.gz NXBSDRRWOSDDDG-UHFFFAOYSA-N -2 0 697.534 7.088 40 0 KKABRL CC(C)(C)OC(=O)N[C@](CCC(=O)[O-])(Cc1ccccc1)C(=O)N[C@@](CCC(=O)[O-])(Cc1ccccc1)C(=O)OCc1ccccc1 ZINC000150399809 571477844 /nfs/dbraw/zinc/47/78/44/571477844.db2.gz AGWFXYIMLBJQMD-XDSPJLLDSA-N -2 0 646.737 5.063 40 0 KKABRL O=C([O-])CCC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(NC(=O)CCC(=O)[O-])cc4)cc3)cc2)cc1 ZINC000150401605 571478409 /nfs/dbraw/zinc/47/84/09/571478409.db2.gz YZUNTVQDIMLREL-UHFFFAOYSA-N -2 0 632.647 5.711 40 0 KKABRL O=c1c(C(c2c(=O)n(-c3cccc(C(F)(F)F)c3)[n-]c2-c2ccccc2)c2ccccc2O)c(-c2ccccc2)[n-]n1-c1cccc(C(F)(F)F)c1 ZINC000150524277 571520262 /nfs/dbraw/zinc/52/02/62/571520262.db2.gz UCKSGMXHRMVAAH-HKBQPEDESA-N -2 0 712.650 9.314 40 0 KKABRL Cc1cc(C)cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1 ZINC000224317333 571520514 /nfs/dbraw/zinc/52/05/14/571520514.db2.gz VKOCEYVTUGLEHZ-JWQCQUIFSA-N -2 0 513.575 5.532 40 0 KKABRL O=C([O-])CCCCCC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(=O)CCCCCC(=O)[O-])cc1OCCOCCO2 ZINC000155415090 571529547 /nfs/dbraw/zinc/52/95/47/571529547.db2.gz LXJPVGJWWATQOT-UHFFFAOYSA-N -2 0 644.714 5.384 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(F)cc3)o2)c1 ZINC000224413542 571540827 /nfs/dbraw/zinc/54/08/27/571540827.db2.gz BJAUUDQHGFYJSE-GOTSBHOMSA-N -2 0 503.511 5.054 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)c1 ZINC000224478004 571555247 /nfs/dbraw/zinc/55/52/47/571555247.db2.gz JNBJHKRGQTZSQS-PKTZIBPZSA-N -2 0 519.966 5.569 40 0 KKABRL Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1Br ZINC000224941917 571632262 /nfs/dbraw/zinc/63/22/62/571632262.db2.gz MOBDCDVWODKIHI-ZEQRLZLVSA-N -2 0 578.444 5.986 40 0 KKABRL CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1OC ZINC000225199135 571657157 /nfs/dbraw/zinc/65/71/57/571657157.db2.gz XAYZTXLLQXFUJL-RRPNLBNLSA-N -2 0 586.626 5.272 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC4CCCC4)cc3)o2)c1 ZINC000225380470 571747784 /nfs/dbraw/zinc/74/77/84/571747784.db2.gz RVEWFVFLHAJLOO-IZLXSDGUSA-N -2 0 569.639 6.237 40 0 KKABRL CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000225559197 571921046 /nfs/dbraw/zinc/92/10/46/571921046.db2.gz KZTCAQWWXRDJEM-VSGBNLITSA-N -2 0 584.654 5.302 40 0 KKABRL CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000225559101 571921228 /nfs/dbraw/zinc/92/12/28/571921228.db2.gz KZTCAQWWXRDJEM-NSOVKSMOSA-N -2 0 584.654 5.302 40 0 KKABRL Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000225580295 571940098 /nfs/dbraw/zinc/94/00/98/571940098.db2.gz PGACVXRYSAGUNF-SVBPBHIXSA-N -2 0 570.627 5.048 40 0 KKABRL O=c1c(C(c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c2ccc(Cl)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000247812807 572245404 /nfs/dbraw/zinc/24/54/04/572245404.db2.gz BLXDHYHPSODNRV-MAGSOHPQSA-N -2 0 595.102 7.558 40 0 KKABRL COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C(=O)[O-])o1 ZINC000408630696 572286500 /nfs/dbraw/zinc/28/65/00/572286500.db2.gz AIVQDFODWUYKBP-UUASQNMZSA-N -2 0 531.757 5.387 40 0 KKABRL COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)C(=O)[O-])o1 ZINC000408630812 572286608 /nfs/dbraw/zinc/28/66/08/572286608.db2.gz BHPOMHRPXRCJOD-UUYOSTAYSA-N -2 0 538.965 5.894 40 0 KKABRL CCn1c(S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631404 572287410 /nfs/dbraw/zinc/28/74/10/572287410.db2.gz DSVCUTKPKNTRGX-UCQKPKSFSA-N -2 0 535.578 5.467 40 0 KKABRL COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408631944 572288125 /nfs/dbraw/zinc/28/81/25/572288125.db2.gz NMGJIIVYBPMXRP-JJFYIABZSA-N -2 0 602.452 6.291 40 0 KKABRL CCn1c(S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632260 572288630 /nfs/dbraw/zinc/28/86/30/572288630.db2.gz IFOSGEOWVXDKBU-UCQKPKSFSA-N -2 0 535.578 5.467 40 0 KKABRL COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C(=O)[O-])n[nH]1 ZINC000408632883 572289413 /nfs/dbraw/zinc/28/94/13/572289413.db2.gz UPQLXKOQFLWFKC-JJFYIABZSA-N -2 0 616.877 6.391 40 0 KKABRL CCn1c(S/C(=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633681 572290441 /nfs/dbraw/zinc/29/04/41/572290441.db2.gz ONBBULOJRLWCID-MYYYXRDXSA-N -2 0 561.616 5.477 40 0 KKABRL O=C([O-])/C(=C/c1cc(I)c([O-])c(I)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634781 572291795 /nfs/dbraw/zinc/29/17/95/572291795.db2.gz UMWGMBGSSABULT-QPEQYQDCSA-N -2 0 626.597 5.523 40 0 KKABRL COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408635309 572292452 /nfs/dbraw/zinc/29/24/52/572292452.db2.gz YZRATVICRDMFEN-XKZIYDEJSA-N -2 0 537.981 5.629 40 0 KKABRL O=C([O-])C(=Cc1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408635299 572292457 /nfs/dbraw/zinc/29/24/57/572292457.db2.gz YUINLICBJJPVOI-ZDLGFXPLSA-N -2 0 502.335 5.955 40 0 KKABRL CC(=O)[C@@H](N=Nc1cc(S(=O)(=O)[O-])c(-c2cc(C)c(N=N[C@@H](C(C)=O)C(=O)Nc3ccccc3)cc2S(=O)(=O)[O-])cc1C)C(=O)Nc1ccccc1 ZINC000095832024 1069688385 /nfs/dbraw/zinc/68/83/85/1069688385.db2.gz ZXMBRABNRTUDRI-CMMFWBQSSA-N -2 0 748.796 5.824 40 0 KKABRL CC(=O)c1cccc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[n-]n(-c4ccccc4)c3=O)o2)c1 ZINC000108423131 1069718159 /nfs/dbraw/zinc/71/81/59/1069718159.db2.gz HWZIXMYHJLLJIP-UHFFFAOYSA-N -2 0 544.611 6.729 40 0 KKABRL CCCOc1ccc(Br)cc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423245 1069719183 /nfs/dbraw/zinc/71/91/83/1069719183.db2.gz ZTOGCJJFSBPPBF-UHFFFAOYSA-N -2 0 573.491 6.818 40 0 KKABRL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OCCC(C)C ZINC000108423306 1069720439 /nfs/dbraw/zinc/72/04/39/1069720439.db2.gz IFGKTCNDVYHBKH-UHFFFAOYSA-N -2 0 552.675 6.700 40 0 KKABRL CCCCCCO[C@H]1C=CC=C[C@@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408736945 1070951132 /nfs/dbraw/zinc/95/11/32/1070951132.db2.gz FCAHGESHPRPTJC-NSOVKSMOSA-N -2 0 538.692 6.926 40 0 KKABRL CCn1c2ccccc2c2cc(C(Cc3c([O-])c4ccccc4oc3=O)Cc3c([O-])c4ccccc4oc3=O)ccc21 ZINC000584906211 1070980980 /nfs/dbraw/zinc/98/09/80/1070980980.db2.gz CARRGAMWEWZWEH-UHFFFAOYSA-N -2 0 557.602 7.007 40 0 KKABRL CCCCO[C@H]1C=CC=C[C@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408736884 1071553666 /nfs/dbraw/zinc/55/36/66/1071553666.db2.gz BMUKYULUWDZTLS-FTJBHMTQSA-N -2 0 510.638 6.145 40 0 KKABRL Cn1c([O-])c(C(c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409073589 1072074750 /nfs/dbraw/zinc/07/47/50/1072074750.db2.gz QLJZHLPHXGJFHI-UHFFFAOYSA-N -2 0 765.333 6.222 40 0 KKABRL Cn1c([O-])c(C(c2cc(Br)c(OCc3cccc4ccccc43)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409068413 1072111235 /nfs/dbraw/zinc/11/12/35/1072111235.db2.gz ALTNDJJGIFKDPQ-UHFFFAOYSA-N -2 0 746.503 6.069 40 0 KKABRL COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000409104922 1072352156 /nfs/dbraw/zinc/35/21/56/1072352156.db2.gz LFZNYJBWVPTGNI-UHFFFAOYSA-N -2 0 653.182 5.206 40 0 KKABRL CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc(Br)cc1 ZINC000409104118 1072357563 /nfs/dbraw/zinc/35/75/63/1072357563.db2.gz DTFSLFLXNLJOSW-UHFFFAOYSA-N -2 0 696.045 5.205 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(I)c1OCc1ccc(Cl)cc1 ZINC000409371563 1072648580 /nfs/dbraw/zinc/64/85/80/1072648580.db2.gz HQUBQLZHFDPBSU-UHFFFAOYSA-N -2 0 747.033 8.911 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000409371609 1072649250 /nfs/dbraw/zinc/64/92/50/1072649250.db2.gz ITTYPDWWHQRPHA-UHFFFAOYSA-N -2 0 655.582 8.960 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2cn(-c3ccccc3)nc2-c2cccs2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409371473 1072649624 /nfs/dbraw/zinc/64/96/24/1072649624.db2.gz IXGBWXZRRVUZLZ-UHFFFAOYSA-N -2 0 584.705 7.589 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)cc1 ZINC000409371462 1072649712 /nfs/dbraw/zinc/64/97/12/1072649712.db2.gz IXDWAZCYDOVIFU-UHFFFAOYSA-N -2 0 863.321 9.770 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(OCc3ccccc3Cl)cc2)cc1 ZINC000409369844 1072657457 /nfs/dbraw/zinc/65/74/57/1072657457.db2.gz ZXMSONROVSHRMX-UHFFFAOYSA-N -2 0 577.084 7.907 40 0 KKABRL CCOC(=O)c1cc(-c2ccc(C(c3c(=O)[nH][n-]c3-c3ccc(C)cc3)c3c(=O)[nH][n-]c3-c3ccc(C)cc3)o2)ccc1Cl ZINC000409369632 1072657507 /nfs/dbraw/zinc/65/75/07/1072657507.db2.gz SMGSAEMYZANGJB-UHFFFAOYSA-N -2 0 609.082 7.765 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Br)c1O ZINC000409369413 1072659736 /nfs/dbraw/zinc/65/97/36/1072659736.db2.gz MSXSTZZVEWVTDI-UHFFFAOYSA-N -2 0 561.436 6.152 40 0 KKABRL COC(=O)COc1c(Cl)cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1OC ZINC000409368475 1072664860 /nfs/dbraw/zinc/66/48/60/1072664860.db2.gz XQPCRJBDVBUAQA-UHFFFAOYSA-N -2 0 589.048 5.889 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(I)c1OCc1ccc(Cl)cc1 ZINC000409368092 1072667144 /nfs/dbraw/zinc/66/71/44/1072667144.db2.gz NFYNHBZZWOAANY-UHFFFAOYSA-N -2 0 733.006 8.521 40 0 KKABRL COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C(=O)[O-])o1 ZINC000408635149 195483591 /nfs/dbraw/zinc/48/35/91/195483591.db2.gz ZKAIXHOMYMVXJC-UUYOSTAYSA-N -2 0 538.965 5.894 40 0 KKABRL Cc1cccc(C(=O)[O-])c1NC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4c(C)cccc4C(=O)[O-])cc3C2=O)cc1 ZINC000003142019 552294677 /nfs/dbraw/zinc/29/46/77/552294677.db2.gz YPCIBGUSRQFALJ-UHFFFAOYSA-N -2 0 577.549 5.005 40 0 KKABRL CCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1 ZINC000095851079 553713957 /nfs/dbraw/zinc/71/39/57/553713957.db2.gz HCPYVPARJNWQLE-FOCLMDBBSA-N -2 0 796.896 6.558 40 0 KKABRL O=C(/C=C/c1ccco1)Nc1ccc(-c2ccc(NC(=O)/C=C/c3ccco3)c(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000026607726 553819709 /nfs/dbraw/zinc/81/97/09/553819709.db2.gz CFJZKGYARMZUTK-MKICQXMISA-N -2 0 512.474 5.240 40 0 KKABRL Cc1c2cc3[nH]c(cc4[nH]c(cc5nc(cc(n2)c1[C@@H](C)O)c(C)c5[C@H](C)O)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C ZINC000058614726 554365006 /nfs/dbraw/zinc/36/50/06/554365006.db2.gz KFKRXESVMDBTNQ-UXHICEINSA-N -2 0 598.700 6.245 40 0 in-vitro KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000100530516 554410381 /nfs/dbraw/zinc/41/03/81/554410381.db2.gz BKZJQMSDNFMIRC-UHFFFAOYSA-N -2 0 621.535 7.608 40 0 KKABRL O=C([O-])c1ccc(OCCCc2ccc(OCCCCOc3ccccc3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)[O-])C2)c1 ZINC000064857647 554517895 /nfs/dbraw/zinc/51/78/95/554517895.db2.gz GKPAULTWHHPIHX-BDYUSTAISA-N -2 0 589.685 6.008 40 0 in-vitro KKABRL O=C([O-])c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@@H]2CCC[C@H](C(=O)[O-])C2)c1 ZINC000064859491 554518765 /nfs/dbraw/zinc/51/87/65/554518765.db2.gz HRJWSEPIRZRGCL-AHKZPQOWSA-N -2 0 595.733 6.278 40 0 in-vitro KKABRL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccc(Cl)cc1Cl ZINC000100930909 554527146 /nfs/dbraw/zinc/52/71/46/554527146.db2.gz CQKHJPSJMNBZNB-NSOVKSMOSA-N -2 0 561.513 7.388 40 0 KKABRL O=c1c(C(c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c2ccc(O)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100950220 554537230 /nfs/dbraw/zinc/53/72/30/554537230.db2.gz JUSWRGOHBMWWSN-CZNDPXEESA-N -2 0 576.656 6.610 40 0 KKABRL O=c1c(C(c2cccs2)c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100950211 554537279 /nfs/dbraw/zinc/53/72/79/554537279.db2.gz ZFWTWGGDGOPAKF-JUTDQTOTSA-N -2 0 566.686 6.966 40 0 KKABRL Cc1ccc(C(c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100950214 554537302 /nfs/dbraw/zinc/53/73/02/554537302.db2.gz FAJYIJCCLDRAFF-KKLWWLSJSA-N -2 0 574.684 7.213 40 0 KKABRL O=c1c(C(c2cccs2)c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100950212 554537313 /nfs/dbraw/zinc/53/73/13/554537313.db2.gz ZFWTWGGDGOPAKF-CONSDPRKSA-N -2 0 566.686 6.966 40 0 KKABRL COc1ccc(C(c2c(C)[n-]n(-c3ccc(Cl)c(Cl)c3)c2=O)c2c(C)[n-]n(-c3ccc(Cl)c(Cl)c3)c2=O)cc1 ZINC000100982630 554547928 /nfs/dbraw/zinc/54/79/28/554547928.db2.gz SRXXFUYTEUWSFF-UHFFFAOYSA-N -2 0 604.321 7.888 40 0 KKABRL CCOc1cc(C(c2c(=O)n(C)[n-]c2-c2ccccc2)c2c(=O)n(C)[n-]c2-c2ccccc2)cc(Br)c1OCC ZINC000101602534 554804262 /nfs/dbraw/zinc/80/42/62/554804262.db2.gz UAVCDKPKLBTJOA-DEOSSOPVSA-N -2 0 603.517 6.227 40 0 KKABRL Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Br)cc2)c1=O)c1ccccc1 ZINC000101620061 554808643 /nfs/dbraw/zinc/80/86/43/554808643.db2.gz DJXZXKNKWNPWKQ-RUZDIDTESA-N -2 0 594.307 6.379 40 0 KKABRL O=c1[nH]c2c(cccc2-c2ccccc2)c([O-])c1[C@H](c1cccc(Br)c1)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000150343511 565201111 /nfs/dbraw/zinc/20/11/11/565201111.db2.gz DFWXIEXTXIJSGM-PMERELPUSA-N -2 0 641.521 7.853 40 0 biogenic,in-vitro KKABRL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)cc1 ZINC000105727461 571408378 /nfs/dbraw/zinc/40/83/78/571408378.db2.gz DKHPUPLMOMXUAJ-UHFFFAOYSA-N -2 0 614.145 6.128 40 0 KKABRL 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 ZINC000150344959 571459699 /nfs/dbraw/zinc/45/96/99/571459699.db2.gz YSVWPWZNJHNJLO-CUPIEXAXSA-N -2 0 656.779 7.709 40 0 KKABRL O=C([O-])C[C@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383294 571467675 /nfs/dbraw/zinc/46/76/75/571467675.db2.gz DFKHYOVXCDTUOR-IOLBBIBUSA-N -2 0 720.891 7.706 40 0 KKABRL COc1cc(C(=O)Nc2ccc(C)cc2C(=O)[O-])ccc1OC(=O)c1ccc(C(=O)Oc2ccc(C(=O)Nc3ccc(C)cc3C(=O)[O-])cc2OC)cc1 ZINC000150436385 571496186 /nfs/dbraw/zinc/49/61/86/571496186.db2.gz GKOXNMOZFSMYFC-UHFFFAOYSA-N -2 0 732.698 6.660 40 0 KKABRL COc1cc(C(c2c(=O)n(-c3ccccc3Cl)[n-]c2-c2ccccc2)c2c(=O)n(-c3ccccc3Cl)[n-]c2-c2ccccc2)ccc1O ZINC000150522896 571520116 /nfs/dbraw/zinc/52/01/16/571520116.db2.gz UHUUJHFYYIOJTQ-JGCGQSQUSA-N -2 0 675.572 8.592 40 0 KKABRL O=c1c(C(c2c(=O)n(-c3ccc(Cl)c(Cl)c3)[n-]c2-c2ccccc2)c2ccccc2)c(-c2ccccc2)[n-]n1-c1ccc(Cl)c(Cl)c1 ZINC000150523537 571520347 /nfs/dbraw/zinc/52/03/47/571520347.db2.gz QYTYQASLXDTSPK-WJOKGBTCSA-N -2 0 698.437 10.185 40 0 KKABRL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4cccc(C)c4C)c3)cc2)n1 ZINC000215975354 571590249 /nfs/dbraw/zinc/59/02/49/571590249.db2.gz GEWUBTYDUQTBGI-UHFFFAOYSA-N -2 0 600.122 5.218 40 0 KKABRL Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000224685828 571603832 /nfs/dbraw/zinc/60/38/32/571603832.db2.gz HXTLOVPXNYNPFE-KYJUHHDHSA-N -2 0 591.645 7.016 40 0 KKABRL Cc1ccccc1Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000224685924 571603863 /nfs/dbraw/zinc/60/38/63/571603863.db2.gz HXTLOVPXNYNPFE-XZWHSSHBSA-N -2 0 591.645 7.016 40 0 KKABRL Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)cc2)cc1 ZINC000224719860 571610065 /nfs/dbraw/zinc/61/00/65/571610065.db2.gz FOYYGRZVQKKMRB-KYJUHHDHSA-N -2 0 591.645 7.016 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)c1 ZINC000224882802 571626337 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572289576 /nfs/dbraw/zinc/28/95/76/572289576.db2.gz IFNFFKUXOHHUNW-BKUYFWCQSA-N -2 0 508.939 5.885 40 0 KKABRL COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C(=O)[O-])o2)c1 ZINC000408633633 572290391 /nfs/dbraw/zinc/29/03/91/572290391.db2.gz OGSWSOKFAHHWKT-MTJSOVHGSA-N -2 0 508.508 5.238 40 0 KKABRL COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(I)c([O-])c(I)c2)C(=O)[O-])o1 ZINC000408633974 572290853 /nfs/dbraw/zinc/29/08/53/572290853.db2.gz QNUGJPSBCUPMLD-NSIKDUERSA-N -2 0 656.623 5.531 40 0 KKABRL COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000408634159 572291063 /nfs/dbraw/zinc/29/10/63/572291063.db2.gz PTZFZBBTNFTLSG-MTJSOVHGSA-N -2 0 511.939 5.985 40 0 KKABRL COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C(=O)[O-])o2)c1 ZINC000408634261 572291228 /nfs/dbraw/zinc/29/12/28/572291228.db2.gz SWGFOPFIWKFSLN-JAIQZWGSSA-N -2 0 528.926 5.583 40 0 KKABRL CCn1c(S/C(=C\c2cc(Br)cc(Cl)c2[O-])C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634475 572291499 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/nfs/dbraw/zinc/71/73/50/1069717350.db2.gz QZDYJLVUDCNNTK-UHFFFAOYSA-N -2 0 581.470 7.289 40 0 KKABRL CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000104841047 1069714798 /nfs/dbraw/zinc/71/47/98/1069714798.db2.gz MIEGDMIQQQRLOZ-RUZDIDTESA-N -2 0 610.708 5.554 40 0 KKABRL CCOC(=O)c1ccc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[n-]n(-c4ccccc4)c3=O)o2)cc1 ZINC000108423071 1069717889 /nfs/dbraw/zinc/71/78/89/1069717889.db2.gz TVBBWNJJKSUBGB-UHFFFAOYSA-N -2 0 574.637 6.703 40 0 KKABRL CCCCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OCC ZINC000108423266 1069719353 /nfs/dbraw/zinc/71/93/53/1069719353.db2.gz XBXCXFXDGWIXJB-UHFFFAOYSA-N -2 0 552.675 6.844 40 0 KKABRL COc1cccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)c1OCc1ccccc1Cl ZINC000108423352 1069720106 /nfs/dbraw/zinc/72/01/06/1069720106.db2.gz QGBXMSUXNIPDDW-UHFFFAOYSA-N -2 0 607.110 7.507 40 0 KKABRL CCCC[C@H](CC)C[C@H](C(=O)[O-])[C@](O)(C(=O)[O-])C(C[C@@H](CC)CCCC)(C[C@@H](CC)CCCC)C(=O)[O-] ZINC000604971568 1069784756 /nfs/dbraw/zinc/78/47/56/1069784756.db2.gz OCJMTWHSOUTVMO-OPXFDBJMSA-N -3 0 528.771 7.393 40 0 KKABRL Cn1c([O-])c(C(c2cc(Br)c(OCc3ccc(Br)cc3)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409074982 1070487636 /nfs/dbraw/zinc/48/76/36/1070487636.db2.gz WCEXYIAQZWMJKO-UHFFFAOYSA-N -2 0 775.339 5.678 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409369104 1070892269 /nfs/dbraw/zinc/89/22/69/1070892269.db2.gz CKVDCDOCOSOVKE-UHFFFAOYSA-N -2 0 634.567 8.985 40 0 KKABRL CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1OCC ZINC000110708409 1071243467 /nfs/dbraw/zinc/24/34/67/1071243467.db2.gz IAIGDUUGLPRBQG-TVJQZGFISA-N -2 0 523.673 5.344 40 0 KKABRL CCCCOC1=CC[C@@H](C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)C=C1 ZINC000408737126 1071552585 /nfs/dbraw/zinc/55/25/85/1071552585.db2.gz KIAHRHMPAOKJGA-QHCPKHFHSA-N -2 0 510.638 6.495 40 0 KKABRL Cn1c([O-])c(C(c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409067925 1072115668 /nfs/dbraw/zinc/11/56/68/1072115668.db2.gz DTYNZZNODKGYDX-UHFFFAOYSA-N -2 0 730.888 5.569 40 0 KKABRL CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccccc1Cl ZINC000409090936 1072275957 /nfs/dbraw/zinc/27/59/57/1072275957.db2.gz RRIPRVINIJUPLB-UHFFFAOYSA-N -2 0 651.594 5.096 40 0 KKABRL CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc2ccccc2c1 ZINC000409101595 1072313459 /nfs/dbraw/zinc/31/34/59/1072313459.db2.gz WMCMGZHEKKDVHK-UHFFFAOYSA-N -2 0 667.209 5.596 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3cc(Cl)ccc3Cl)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409374541 1072638215 /nfs/dbraw/zinc/63/82/15/1072638215.db2.gz SEVSSRQMTXHYEM-UHFFFAOYSA-N -2 0 571.464 8.242 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccccc2OCc2ccccc2Cl)cc1 ZINC000409373690 1072641156 /nfs/dbraw/zinc/64/11/56/1072641156.db2.gz YYGRNFJJRJIEBC-UHFFFAOYSA-N -2 0 577.084 7.907 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Br)c1OC ZINC000409370852 1072652485 /nfs/dbraw/zinc/65/24/85/1072652485.db2.gz FBAMYEAHSUCGCI-UHFFFAOYSA-N -2 0 589.490 6.845 40 0 KKABRL COc1ccc2ccccc2c1C(c1c(=O)[nH][n-]c1-c1ccc(C)cc1)c1c(=O)[nH][n-]c1-c1ccc(C)cc1 ZINC000409369245 1072660405 /nfs/dbraw/zinc/66/04/05/1072660405.db2.gz IXMSHAMFJNYLOH-UHFFFAOYSA-N -2 0 516.601 6.837 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(I)c1O ZINC000409369043 1072661034 /nfs/dbraw/zinc/66/10/34/1072661034.db2.gz YVFMKHDQAIPSMY-UHFFFAOYSA-N -2 0 608.436 5.994 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Cl)c1OCC(=O)[O-] ZINC000409368948 1072661933 /nfs/dbraw/zinc/66/19/33/1072661933.db2.gz UIAQVLISADTJSI-UHFFFAOYSA-N -3 0 575.021 5.800 40 0 KKABRL Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(Cl)cc(Cl)c4)cc3)ccc2Cl)c1 ZINC000409409837 1072808886 /nfs/dbraw/zinc/80/88/86/1072808886.db2.gz JEVONDINCQVWFJ-UHFFFAOYSA-N -2 0 638.982 7.118 40 0 KKABRL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4cc(C)cc(C)c4)c3)cc2)c1 ZINC000409409697 1072809278 /nfs/dbraw/zinc/80/92/78/1072809278.db2.gz QDCMNNOVJIPXLB-UHFFFAOYSA-N -2 0 609.726 5.483 40 0 KKABRL COc1cccc(C)c1C(=O)O[C@H]1[C@@H](C)O[C@@H](O[C@@H]2CCC[C@@H]3[C@@H]2C=C[C@@H]2CCCCC=C[C@@H]4C=C(C(=O)[O-])[C@H](C)C[C@@]45OC(=O)C(=C5[O-])OC(=O)[C@]32C)C[C@H]1O ZINC000958322879 1072833683 /nfs/dbraw/zinc/83/36/83/1072833683.db2.gz LFHJFVMNBDWRFW-SWTBYLBYSA-N -2 0 790.903 6.424 40 0 KKABRL C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@H]3CC=C3[C@H]5CC(C)(C)CC[C@]5(C(=O)[O-])CC[C@]34C(=O)[O-])C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000067903150 290719105 /nfs/dbraw/zinc/71/91/05/290719105.db2.gz SBEFEKWSETYQKS-NSBAUPHESA-N -2 0 632.835 5.150 40 0 biogenic,in-vitro KKABRL COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C(=O)[O-])o1 ZINC000408634533 195480781 /nfs/dbraw/zinc/48/07/81/195480781.db2.gz VXBVNFWJFQOCHG-JAIQZWGSSA-N -2 0 512.927 5.883 40 0 KKABRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@H]2[C@]1(C)O ZINC000105687604 291983787 /nfs/dbraw/zinc/98/37/87/291983787.db2.gz UIEGOKVPCRANSU-NYNRCBLUSA-N -2 0 502.692 5.269 40 0 biogenic,in-vitro KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(=O)CCCCCCCCC(=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000016607628 553569064 /nfs/dbraw/zinc/56/90/64/553569064.db2.gz ZYPSFKRXKMIEEW-VSGBNLITSA-N -2 0 514.626 5.323 40 0 KKABRL O=C([O-])/C(=C/C=C\c1ccccc1)c1csc(-c2nc(/C(=C/C=C/c3ccccc3)C(=O)[O-])cs2)n1 ZINC000017211886 553590705 /nfs/dbraw/zinc/59/07/05/553590705.db2.gz UJBUSAZATHWVAW-TWQCUEQUSA-N -2 0 512.612 6.629 40 0 KKABRL O=C([O-])[C@H](Cc1ccc([P@@](=O)([O-])OCc2ccccc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000071788170 553638021 /nfs/dbraw/zinc/63/80/21/553638021.db2.gz SUZIBVOZBLUGME-LJAQVGFWSA-N -2 0 557.539 5.249 40 0 KKABRL CC1(C)c2c(ccc3ccccc23)N(CCCCS(=O)(=O)[O-])/C1=C/C=C/CC/C=C/[C@H]1N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c2C1(C)C ZINC000094303276 553696358 /nfs/dbraw/zinc/69/63/58/553696358.db2.gz HUZZMRHBMWEDFU-PBOQYDKASA-N -2 0 757.031 9.370 40 0 in-vitro KKABRL O=C([O-])c1cc(Nc2ccc(C(Cl)(c3ccccc3)c3ccc(Nc4ccc(Cl)c(C(=O)[O-])c4)cc3)cc2)ccc1Cl ZINC000042804764 554296342 /nfs/dbraw/zinc/29/63/42/554296342.db2.gz XBBQRUDAAHWPBS-UHFFFAOYSA-N -2 0 617.916 9.408 40 0 KKABRL Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(/C=C/c4ccc(NC(=O)c5ccc(N)cc5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2)cc1 ZINC000049781180 554325987 /nfs/dbraw/zinc/32/59/87/554325987.db2.gz MBAYXHSGMOCFTK-OWOJBTEDSA-N -2 0 727.777 5.272 40 0 KKABRL Cc1ccc(N(c2ccc(C(=O)[O-])s2)c2ccc(N(c3ccc(C(=O)[O-])s3)c3ccc(C)cc3)cc2)cc1 ZINC000059608294 554410822 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O=C([O-])c1cc(NC(=O)c2cc(Sc3c(F)c(F)c(F)c(F)c3F)c3ccccc3c2[O-])cc(C(=O)[O-])c1 ZINC000100988511 554549106 /nfs/dbraw/zinc/54/91/06/554549106.db2.gz PEBZMEIBNGDWPF-UHFFFAOYSA-N -3 0 549.429 6.041 40 0 KKABRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1O ZINC000101528280 554794324 /nfs/dbraw/zinc/79/43/24/554794324.db2.gz GVQLTUCACZGIMJ-RUZDIDTESA-N -2 0 521.404 5.866 40 0 KKABRL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1ccc(Cl)cc1Cl ZINC000101622828 554810350 /nfs/dbraw/zinc/81/03/50/554810350.db2.gz BCKSNOJYFXKLQR-ZCYQVOJMSA-N -2 0 541.385 6.642 40 0 KKABRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1Cl ZINC000102835916 555079993 /nfs/dbraw/zinc/07/99/93/555079993.db2.gz OHLKCWIXGUVFRA-RUZDIDTESA-N -2 0 539.850 6.814 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccccc2)cc1 ZINC000103759529 555471061 /nfs/dbraw/zinc/47/10/61/555471061.db2.gz DVMHMHMAQWSCLQ-UHFFFAOYSA-N -2 0 556.622 6.485 40 0 KKABRL COC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4[C@](C)(O)[C@H](C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CC(=O)[O-] ZINC000514288224 560035415 /nfs/dbraw/zinc/03/54/15/560035415.db2.gz XHIZTTHXBFOZAS-UYOZBLBJSA-N -2 0 532.718 5.697 40 0 biogenic,in-vitro KKABRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@](C)(CC(=O)[O-])[C@@H](C(C)(C)C(=O)[O-])CC[C@]43C)[C@@H]2[C@]1(C)O ZINC000238769440 560040686 /nfs/dbraw/zinc/04/06/86/560040686.db2.gz BGDQNRGNCKACFK-FIBOWBAFSA-N -3 0 518.691 5.609 40 0 biogenic,in-vitro KKABRL O=C([O-])/C(=C/c1c(O)ccc2ccccc21)c1csc(-c2nc(/C(=C/c3c(O)ccc4ccccc43)C(=O)[O-])cs2)n1 ZINC000104292269 571378496 /nfs/dbraw/zinc/37/84/96/571378496.db2.gz ZELYVHCGBCDGKF-NQGGHMMCSA-N -2 0 592.654 7.235 40 0 KKABRL O=C([O-])/C(=C\c1c(O)ccc2ccccc21)c1csc(-c2nc(/C(=C/c3c(O)ccc4ccccc43)C(=O)[O-])cs2)n1 ZINC000104292276 571378501 /nfs/dbraw/zinc/37/85/01/571378501.db2.gz ZELYVHCGBCDGKF-GACBQCINSA-N -2 0 592.654 7.235 40 0 KKABRL Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)ccc2C)c1 ZINC000108343496 571423518 /nfs/dbraw/zinc/42/35/18/571423518.db2.gz SUNFABPAPIYLIX-UHFFFAOYSA-N -2 0 567.664 5.605 40 0 KKABRL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1 ZINC000109074218 571428300 /nfs/dbraw/zinc/42/83/00/571428300.db2.gz MZHFITXQLUYUJT-UHFFFAOYSA-N -2 0 600.118 5.819 40 0 KKABRL CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 ZINC000109606973 571429501 /nfs/dbraw/zinc/42/95/01/571429501.db2.gz OCRZDTRVJUBPPH-UHFFFAOYSA-N -2 0 565.673 5.248 40 0 KKABRL Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1c(C)[n-]n(-c2nc(-c3ccccc3O)cs2)c1=O)c1ccc(O)cc1 ZINC000150360597 571463746 /nfs/dbraw/zinc/46/37/46/571463746.db2.gz COXHWHBVKXTTJI-ULJKERAFSA-N -2 0 650.742 6.212 40 0 KKABRL CCc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000224349731 571527930 /nfs/dbraw/zinc/52/79/30/571527930.db2.gz ZKNYFZJMPXDGQO-LOSJGSFVSA-N -2 0 513.575 5.478 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)c1 ZINC000224477957 571555210 /nfs/dbraw/zinc/55/52/10/571555210.db2.gz JNBJHKRGQTZSQS-DHIUTWEWSA-N -2 0 519.966 5.569 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Cl)cc3)o2)c1 ZINC000224478092 571555309 /nfs/dbraw/zinc/55/53/09/571555309.db2.gz JNBJHKRGQTZSQS-GOTSBHOMSA-N -2 0 519.966 5.569 40 0 KKABRL CCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000223835099 571558793 /nfs/dbraw/zinc/55/87/93/571558793.db2.gz UNGJNJGUOUGDPY-LOSJGSFVSA-N -2 0 529.574 5.314 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Oc4ccccc4)cc3)o2)c1 ZINC000224651609 571595576 /nfs/dbraw/zinc/59/55/76/571595576.db2.gz LUVGSOCEWIAGFN-FQLXRVMXSA-N -2 0 577.618 6.707 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Oc4ccccc4)cc3)o2)c1 ZINC000224651653 571595627 /nfs/dbraw/zinc/59/56/27/571595627.db2.gz LUVGSOCEWIAGFN-WDYNHAJCSA-N -2 0 577.618 6.707 40 0 KKABRL CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)cc2Cl)CC1 ZINC000224999764 571637918 /nfs/dbraw/zinc/63/79/18/571637918.db2.gz BADSVORSRWLKOG-WDYNHAJCSA-N -2 0 617.127 6.805 40 0 KKABRL CCn1c(S/C(=C\c2cc(Cl)cc(Br)c2[O-])C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631257 572287271 /nfs/dbraw/zinc/28/72/71/572287271.db2.gz CQTRTUGVGIWUKZ-NVNXTCNLSA-N -2 0 515.216 5.958 40 0 KKABRL COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C(=O)[O-])n[nH]1 ZINC000408631793 572288054 /nfs/dbraw/zinc/28/80/54/572288054.db2.gz LNUPWXIIGXRJOX-JAIQZWGSSA-N -2 0 511.943 5.618 40 0 KKABRL O=C([O-])COc1c(Cl)cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1Cl ZINC000408632976 572289588 /nfs/dbraw/zinc/28/95/88/572289588.db2.gz IJTFWKHLGHUYKX-AUWJEWJLSA-N -2 0 501.731 5.378 40 0 KKABRL CCn1c(S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633167 572289834 /nfs/dbraw/zinc/28/98/34/572289834.db2.gz LXTUCZVDKAURON-BKUYFWCQSA-N -2 0 509.971 6.103 40 0 KKABRL O=C([O-])/C(=C/c1cc(Br)c([O-])c(I)c1)Sc1nc2ccccc2o1 ZINC000408634608 572291621 /nfs/dbraw/zinc/29/16/21/572291621.db2.gz SIHXVBIEGMFTQJ-QPEQYQDCSA-N -2 0 518.126 5.118 40 0 KKABRL COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)cc(Cl)c2[O-])C(=O)[O-])o1 ZINC000408634670 572291690 /nfs/dbraw/zinc/29/16/90/572291690.db2.gz WILUBIFPYXBWPF-RZNTYIFUSA-N -2 0 518.172 5.738 40 0 KKABRL CCn1c(S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634695 572291721 /nfs/dbraw/zinc/29/17/21/572291721.db2.gz WNZKAYKATNDVPB-XKZIYDEJSA-N -2 0 555.996 5.812 40 0 KKABRL O=C([O-])/C(=C/c1ccc(-c2ccc(C(=O)[O-])c(Cl)c2)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408635218 572292287 /nfs/dbraw/zinc/29/22/87/572292287.db2.gz YJCHWXNVMWMTMY-ZDLGFXPLSA-N -2 0 503.319 6.219 40 0 KKABRL CCCCOc1ccc(-c2nc(-c3ccc(OCCCC)cc3[O-])nc(-c3ccc(OCCCC)cc3[O-])n2)c([O-])c1 ZINC000100019729 1069694877 /nfs/dbraw/zinc/69/48/77/1069694877.db2.gz BOYPAYBWCQZOGC-UHFFFAOYSA-N -3 0 573.690 7.526 40 0 KKABRL Cc1cccc(-n2c(Cc3nnc(SCC(=O)Nc4ccc(C(=O)[O-])cc4)n3-c3cccc(C)c3)nnc2SCC(=O)Nc2ccc(C(=O)[O-])cc2)c1 ZINC000098048983 1069694914 /nfs/dbraw/zinc/69/49/14/1069694914.db2.gz MWULYUNEVWLDOS-UHFFFAOYSA-N -2 0 748.847 5.914 40 0 KKABRL CCCCOc1ccc(Cl)cc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000101139780 1069699661 /nfs/dbraw/zinc/69/96/61/1069699661.db2.gz BFTQVGLXANNUPJ-UHFFFAOYSA-N -2 0 543.067 7.099 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2ccc(C(=O)OCC(C)C)cc2)o1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423057 1069717838 /nfs/dbraw/zinc/71/78/38/1069717838.db2.gz XTRGYYFZRLAKNC-UHFFFAOYSA-N -2 0 602.691 7.339 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2cccc3ccccc32)o1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423139 1069718669 /nfs/dbraw/zinc/71/86/69/1069718669.db2.gz IMPSLUAHJKUWID-UHFFFAOYSA-N -2 0 552.634 7.679 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cc(Br)ccc1OC(C)C ZINC000108423237 1069719527 /nfs/dbraw/zinc/71/95/27/1069719527.db2.gz GJGHGUJXVLLVRI-UHFFFAOYSA-N -2 0 573.491 6.816 40 0 KKABRL CCCC[C@@H](CC)CC(C[C@H](CC)CCCC)(C(=O)[O-])[C@](O)(C(=O)[O-])[C@H](C[C@@H](CC)CCCC)C(=O)[O-] ZINC000604971566 1069784808 /nfs/dbraw/zinc/78/48/08/1069784808.db2.gz OCJMTWHSOUTVMO-CBNRRCCMSA-N -3 0 528.771 7.393 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1 ZINC000409371400 1070894669 /nfs/dbraw/zinc/89/46/69/1070894669.db2.gz ITHUYDNXASWTSS-UHFFFAOYSA-N -2 0 655.980 8.670 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1 ZINC000409372846 1070896042 /nfs/dbraw/zinc/89/60/42/1070896042.db2.gz RKQSXNPJLSYFER-UHFFFAOYSA-N -2 0 690.425 9.323 40 0 KKABRL O=c1oc2ccccc2c([O-])c1CC(Cc1c([O-])c2ccccc2oc1=O)c1ccc(Cl)c(Cl)c1 ZINC000584906270 1070980967 /nfs/dbraw/zinc/98/09/67/1070980967.db2.gz NKROGPSLFXYQFA-UHFFFAOYSA-N -2 0 509.341 6.186 40 0 KKABRL CCCC(=O)c1c([O-])c(Cc2c(O)c(Cc3c([O-])c(C)c(OC)c(C(=O)CCC)c3O)c([O-])c(C(=O)[C@H](C)CC)c2O)c(O)c(C)c1OC ZINC000085487125 1071129594 /nfs/dbraw/zinc/12/95/94/1071129594.db2.gz BVLHMPZMQVWDGX-MRXNPFEDSA-N -3 0 682.763 6.636 40 0 biogenic,in-vitro KKABRL CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1OCC ZINC000110708405 1071243330 /nfs/dbraw/zinc/24/33/30/1071243330.db2.gz IAIGDUUGLPRBQG-RWZYYMRUSA-N -2 0 523.673 5.344 40 0 KKABRL CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1OCC ZINC000110708813 1071244446 /nfs/dbraw/zinc/24/44/46/1071244446.db2.gz IMCHWIUMUHBVPJ-XNRJHPMHSA-N -2 0 537.700 5.732 40 0 KKABRL Cc1ccc(NC(=O)N=c2[n-]nc(-c3ccccc3)s2)cc1NC(=O)N=c1[n-]nc(-c2ccccc2)s1 ZINC000408718392 1071509669 /nfs/dbraw/zinc/50/96/69/1071509669.db2.gz WMURUEUFYZLZJZ-UHFFFAOYSA-N -2 0 528.623 5.164 40 0 KKABRL CCCCCO[C@H]1C=CC=C[C@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408737137 1071552706 /nfs/dbraw/zinc/55/27/06/1071552706.db2.gz KUNYLSCIUKBRKB-SXOMAYOGSA-N -2 0 524.665 6.536 40 0 KKABRL Cn1c([O-])c(C(c2cc(Cl)c(OCc3ccccc3Cl)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409076010 1072054653 /nfs/dbraw/zinc/05/46/53/1072054653.db2.gz WJFKBEVRFKEUPC-UHFFFAOYSA-N -2 0 686.437 5.460 40 0 KKABRL Cn1c([O-])c(C(c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409099759 1072324975 /nfs/dbraw/zinc/32/49/75/1072324975.db2.gz LKZHDZWGUPNDTF-UHFFFAOYSA-N -2 0 676.431 6.004 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(C)c(Br)c2)cc1 ZINC000409371952 1072647100 /nfs/dbraw/zinc/64/71/00/1072647100.db2.gz NAZUSYGAGJMBBL-UHFFFAOYSA-N -2 0 529.438 6.746 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccc(F)cc3)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409368599 1072663666 /nfs/dbraw/zinc/66/36/66/1072663666.db2.gz DHAGDXOHDUGKDU-UHFFFAOYSA-N -2 0 520.564 7.074 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cccc(OCc3ccccc3Cl)c2)cc1 ZINC000409368686 1072664361 /nfs/dbraw/zinc/66/43/61/1072664361.db2.gz HWPQNEZXONCVOT-UHFFFAOYSA-N -2 0 577.084 7.907 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cccc(I)c2)cc1 ZINC000409368365 1072665474 /nfs/dbraw/zinc/66/54/74/1072665474.db2.gz ZSRSWSLNYUNTPH-UHFFFAOYSA-N -2 0 562.411 6.280 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000409367855 1072667700 /nfs/dbraw/zinc/66/77/00/1072667700.db2.gz MUCDWRYWOYCFPY-UHFFFAOYSA-N -2 0 676.000 9.223 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(OC(C)C)ccc3ccccc32)cc1 ZINC000409367619 1072669387 /nfs/dbraw/zinc/66/93/87/1072669387.db2.gz GEWLGWAKXAZYMM-UHFFFAOYSA-N -2 0 544.655 7.615 40 0 KKABRL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)c(C)c4)c3)cc2)c1 ZINC000409410396 1072804725 /nfs/dbraw/zinc/80/47/25/1072804725.db2.gz WJLMNEARKFQOCL-UHFFFAOYSA-N -2 0 630.144 5.828 40 0 KKABRL Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)c(C)c4)c3)cc2)c1 ZINC000409408965 1072813243 /nfs/dbraw/zinc/81/32/43/1072813243.db2.gz FLTPHAKNCDAEMW-UHFFFAOYSA-N -2 0 598.146 6.428 40 0 KKABRL O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(Oc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)cc1 ZINC001547139861 1073189534 /nfs/dbraw/zinc/18/95/34/1073189534.db2.gz FHIHXBGTHBFJNK-ZJZGAYNASA-N -2 0 508.571 5.138 40 0 KKABRL O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Oc2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)cc1 ZINC000004000835 1073200761 /nfs/dbraw/zinc/20/07/61/1073200761.db2.gz FHIHXBGTHBFJNK-LWSSLDFYSA-N -2 0 508.571 5.138 40 0 KKABRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@](C)(CC(=O)[O-])[C@H](C(C)(C)C(=O)[O-])CC[C@]43C)[C@@H]2[C@]1(C)O ZINC000139924159 291983784 /nfs/dbraw/zinc/98/37/84/291983784.db2.gz BGDQNRGNCKACFK-ZOLKJXHLSA-N -3 0 518.691 5.609 40 0 biogenic,in-vitro KKABRL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc2oc3ccc(S(=O)(=O)[N-]c4cc(C)ccc4OC)cc3c2c1 ZINC000005941772 552513976 /nfs/dbraw/zinc/51/39/76/552513976.db2.gz JFCKWJYPLBHQTG-UHFFFAOYSA-N -2 0 566.657 5.822 40 0 KKABRL O=S(=O)([N-]c1ccccc1C(F)(F)F)c1ccc2oc3ccc(S(=O)(=O)[N-]c4ccccc4C(F)(F)F)cc3c2c1 ZINC000005942096 552514472 /nfs/dbraw/zinc/51/44/72/552514472.db2.gz SYOJAJFFLLPOCH-UHFFFAOYSA-N -2 0 614.545 7.225 40 0 KKABRL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2C)c1=O)c1ccccc1Cl ZINC000016284878 553558617 /nfs/dbraw/zinc/55/86/17/553558617.db2.gz CKGVYFJWVYPNMR-VSGBNLITSA-N -2 0 527.068 6.735 40 0 KKABRL CCN1c2ccc(S(=O)(=O)[O-])cc2C(C)(C)/C1=C\C=C\C=C\C1=[N+](CCCCCC(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C ZINC000072131074 553642287 /nfs/dbraw/zinc/64/22/87/553642287.db2.gz HPICMEGAGMPYID-UHFFFAOYSA-O -2 0 657.831 6.015 40 0 in-vitro KKABRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CCC=C(c5cc(Cl)c(O)c(C(=O)[O-])c5)c5cc(Cl)c(O)c(C(=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095550543 553704162 /nfs/dbraw/zinc/70/41/62/553704162.db2.gz VOJOOGPALCATLT-DQHSIDFCSA-N -2 0 767.875 12.750 40 0 KKABRL CSc1ccc([C@@H](c2c([O-])c3cccc(-c4ccccc4)c3[nH]c2=O)c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)cc1 ZINC000100249338 554261942 /nfs/dbraw/zinc/26/19/42/554261942.db2.gz FFMUDKAAAYNVQQ-HKBQPEDESA-N -2 0 608.719 7.813 40 0 biogenic,in-vitro KKABRL CCc1ccc([C@@H](c2c([O-])c3cccc(-c4ccccc4)c3[nH]c2=O)c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)cc1 ZINC000100249325 554261970 /nfs/dbraw/zinc/26/19/70/554261970.db2.gz FEOUZTHPXRJPIX-YTTGMZPUSA-N -2 0 590.679 7.653 40 0 biogenic,in-vitro KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000100535438 554412094 /nfs/dbraw/zinc/41/20/94/554412094.db2.gz YKROLTSVPUWONV-ILBGXUMGSA-N -2 0 505.405 6.364 40 0 KKABRL O=C([O-])c1ccc(OCCCc2ccc(OCCCCOc3ccccc3)cc2)c(C(=O)N[C@@H]2CCC[C@H](C(=O)[O-])C2)c1 ZINC000064857644 554517992 /nfs/dbraw/zinc/51/79/92/554517992.db2.gz GKPAULTWHHPIHX-AHKZPQOWSA-N -2 0 589.685 6.008 40 0 in-vitro KKABRL O=C([O-])c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@@H](C(=O)[O-])C2)c1 ZINC000064859507 554518773 /nfs/dbraw/zinc/51/87/73/554518773.db2.gz HRJWSEPIRZRGCL-VPUSJEBWSA-N -2 0 595.733 6.278 40 0 in-vitro KKABRL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccc(Cl)cc1Cl ZINC000100930911 554527213 /nfs/dbraw/zinc/52/72/13/554527213.db2.gz CQKHJPSJMNBZNB-ULJKERAFSA-N -2 0 561.513 7.388 40 0 KKABRL 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 ZINC000067910381 554536238 /nfs/dbraw/zinc/53/62/38/554536238.db2.gz PUOQHFWXBKTHST-KYZABVTDSA-N -2 0 632.835 5.006 40 0 biogenic,in-vitro KKABRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1O ZINC000101528285 554794588 /nfs/dbraw/zinc/79/45/88/554794588.db2.gz GVQLTUCACZGIMJ-VWLOTQADSA-N -2 0 521.404 5.866 40 0 KKABRL CCOc1ccc(C(c2c(C)[n-]n(-c3nc4ccccc4[nH]3)c2=O)c2c(C)[n-]n(-c3nc4ccccc4[nH]3)c2=O)cc1OC ZINC000101602689 554804515 /nfs/dbraw/zinc/80/45/15/554804515.db2.gz WIMGXRDRCGELOW-MUUNZHRXSA-N -2 0 590.644 5.014 40 0 KKABRL Cc1ccc(-n2[n-]c(-c3ccccc3)c(C(c3ccco3)c3c(-c4ccccc4)[n-]n(-c4ccc(C)cc4)c3=O)c2=O)cc1 ZINC000101620265 554808814 /nfs/dbraw/zinc/80/88/14/554808814.db2.gz LBJBFNQPBLWWFG-WJOKGBTCSA-N -2 0 578.672 7.781 40 0 KKABRL CCOc1ccc(C(c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000103721392 555465034 /nfs/dbraw/zinc/46/50/34/555465034.db2.gz MPWWQLHSOXAGLK-UHFFFAOYSA-N -2 0 604.710 8.382 40 0 KKABRL O=C(Nc1ccc(C(=O)Nc2cc(S(=O)(=O)[O-])cc3cccc(S(=O)(=O)[O-])c32)cc1)Nc1ccc(C(=O)Nc2cc(S(=O)(=O)[O-])cc3cccc(S(=O)(=O)[O-])c32)cc1 ZINC000169329909 562858579 /nfs/dbraw/zinc/85/85/79/562858579.db2.gz DWBAHHYYHHUONJ-UHFFFAOYSA-N -4 0 870.874 5.128 40 0 KKABRL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccccn4)cc3)ccc2Cl)c(C)c1 ZINC000139690513 571453522 /nfs/dbraw/zinc/45/35/22/571453522.db2.gz HPORDHJIWWZCQB-UHFFFAOYSA-N -2 0 571.080 5.206 40 0 KKABRL Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccnc4)cc3)ccc2Cl)c1 ZINC000139743729 571453953 /nfs/dbraw/zinc/45/39/53/571453953.db2.gz FXXDIWSBJMWBAY-UHFFFAOYSA-N -2 0 571.080 5.206 40 0 KKABRL CCn1c2cccc(S(=O)(=O)[O-])c2c2cc3c(cc21)Oc1c(Cl)c2c(c(Cl)c1=N3)Oc1cc3c(cc1N=2)c1c(c(S(=O)(=O)[O-])ccc1S(=O)(=O)[O-])n3CC ZINC000150349972 571461593 /nfs/dbraw/zinc/46/15/93/571461593.db2.gz FCKZCWDUAYYRIT-UHFFFAOYSA-N -3 0 829.674 7.103 40 0 KKABRL O=C([O-])C[C@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383293 571467679 /nfs/dbraw/zinc/46/76/79/571467679.db2.gz DFKHYOVXCDTUOR-ZAQUEYBZSA-N -2 0 720.891 7.706 40 0 KKABRL O=C([O-])c1cccc(N2C(=O)c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc6c(c5)C(=O)N(c5cccc(C(=O)[O-])c5)C6=O)cc4)cc3C2=O)c1 ZINC000150397698 571477020 /nfs/dbraw/zinc/47/70/20/571477020.db2.gz NJIURMOLMBPCEL-UHFFFAOYSA-N -2 0 696.580 5.123 40 0 KKABRL CCN(CC)c1ccc(C(c2c(C)[n-]n(-c3ccc(Cl)c(C(=O)[O-])c3)c2=O)c2c(C)[n-]n(-c3ccc(Cl)c(C(=O)[O-])c3)c2=O)c(OC)c1 ZINC000150399624 571477600 /nfs/dbraw/zinc/47/76/00/571477600.db2.gz MQINUAGKDQSXAY-VMPREFPWSA-N -4 0 694.572 6.406 40 0 KKABRL CCOC(=O)N[C@@H](c1ccc([C@H](NC(=O)OCC)[P@](=O)([O-])NC23CC4CC(CC(C4)C2)C3)cc1)[P@](=O)([O-])NC12CC3CC(CC(C3)C1)C2 ZINC000150408901 571481160 /nfs/dbraw/zinc/48/11/60/571481160.db2.gz QBJSHEKLIWKGAC-IFPLPTTHSA-N -2 0 706.758 6.664 40 0 KKABRL CCOC(=O)N[C@H](c1ccc([C@@H](NC(=O)OCC)[P@](=O)([O-])NC23CC4CC(CC(C4)C2)C3)cc1)[P@](=O)([O-])NC12CC3CC(CC(C3)C1)C2 ZINC000150408898 571481174 /nfs/dbraw/zinc/48/11/74/571481174.db2.gz QBJSHEKLIWKGAC-DDGBZLRMSA-N -2 0 706.758 6.664 40 0 KKABRL COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)c(C)c4)c3)cc2)c(OC)c1 ZINC000150425388 571489675 /nfs/dbraw/zinc/48/96/75/571489675.db2.gz VFGONEVWNFLCQD-UHFFFAOYSA-N -2 0 630.144 5.828 40 0 KKABRL Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1C ZINC000224282324 571512767 /nfs/dbraw/zinc/51/27/67/571512767.db2.gz GZAHWKBCPIUYAT-DQEYMECFSA-N -2 0 513.575 5.532 40 0 KKABRL Cc1cc(C)cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1 ZINC000224317189 571520422 /nfs/dbraw/zinc/52/04/22/571520422.db2.gz VKOCEYVTUGLEHZ-DQEYMECFSA-N -2 0 513.575 5.532 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)c1 ZINC000224446913 571548030 /nfs/dbraw/zinc/54/80/30/571548030.db2.gz KFWDCLFYHMAIDG-PKTZIBPZSA-N -2 0 503.511 5.054 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3F)o2)c1 ZINC000224446945 571548050 /nfs/dbraw/zinc/54/80/50/571548050.db2.gz KFWDCLFYHMAIDG-XZOQPEGZSA-N -2 0 503.511 5.054 40 0 KKABRL CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)cc2Cl)CC1 ZINC000224999796 571637927 /nfs/dbraw/zinc/63/79/27/571637927.db2.gz BADSVORSRWLKOG-URLMMPGGSA-N -2 0 617.127 6.805 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)c1 ZINC000225056779 571642740 /nfs/dbraw/zinc/64/27/40/571642740.db2.gz OZYZYPRPIHJOOS-FTJBHMTQSA-N -2 0 542.617 5.213 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)COc4ccccc4)cc3)o2)c1 ZINC000225085894 571645898 /nfs/dbraw/zinc/64/58/98/571645898.db2.gz FSTJCTHTGYGGCF-IOWSJCHKSA-N -2 0 634.670 5.933 40 0 KKABRL COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1NC(=O)C(C)(C)C ZINC000225114693 571648814 /nfs/dbraw/zinc/64/88/14/571648814.db2.gz MPAQLPZYADBOLA-KAYWLYCHSA-N -2 0 614.680 5.908 40 0 KKABRL 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MRDSGRIZMOBXPE-UHFFFAOYSA-N -2 0 621.137 7.897 40 0 KKABRL CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000409074707 1070487586 /nfs/dbraw/zinc/48/75/86/1070487586.db2.gz UVUAURDEGFJKIW-UHFFFAOYSA-N -2 0 730.490 5.858 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000409370851 1070894419 /nfs/dbraw/zinc/89/44/19/1070894419.db2.gz CAQWMNKHRKSFNE-UHFFFAOYSA-N -2 0 641.555 8.569 40 0 KKABRL CCCCO[C@@H]1C=CC=C[C@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408736883 1070951108 /nfs/dbraw/zinc/95/11/08/1070951108.db2.gz BMUKYULUWDZTLS-CLJLJLNGSA-N -2 0 510.638 6.145 40 0 KKABRL Cn1c([O-])c(C(c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409073578 1072074382 /nfs/dbraw/zinc/07/43/82/1072074382.db2.gz QKBDLTNOZZXPBL-UHFFFAOYSA-N -2 0 720.882 6.113 40 0 KKABRL CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000409094513 1072246871 /nfs/dbraw/zinc/24/68/71/1072246871.db2.gz DLRSDCIHFWPVSM-UHFFFAOYSA-N -2 0 686.039 5.749 40 0 KKABRL Cc1cccc(COc2c(Cl)cc(C(c3c([O-])n(C)c(=S)n(C)c3=O)c3c([O-])n(C)c(=S)n(C)c3=O)cc2Cl)c1 ZINC000409099417 1072325786 /nfs/dbraw/zinc/32/57/86/1072325786.db2.gz SFYZUIXSALEGIZ-UHFFFAOYSA-N -2 0 621.568 5.006 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)ccc1OC ZINC000409373039 1072643528 /nfs/dbraw/zinc/64/35/28/1072643528.db2.gz VVCIXKXAPRBGHU-UHFFFAOYSA-N -2 0 510.594 6.082 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000409372556 1072644984 /nfs/dbraw/zinc/64/49/84/1072644984.db2.gz MMSVJXNPCDRBKO-UHFFFAOYSA-N -2 0 686.006 8.679 40 0 KKABRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccccc1 ZINC000409372223 1072646023 /nfs/dbraw/zinc/64/60/23/1072646023.db2.gz MDJGPCBCKYTQFF-UHFFFAOYSA-N -2 0 665.588 8.415 40 0 KKABRL COc1ccc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1Br ZINC000409371884 1072648237 /nfs/dbraw/zinc/64/82/37/1072648237.db2.gz JHWSHSJXFXNEKG-UHFFFAOYSA-N -2 0 545.437 6.446 40 0 KKABRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(I)c1OCc1ccccc1 ZINC000409370841 1072651894 /nfs/dbraw/zinc/65/18/94/1072651894.db2.gz DUCIEPIFZDAUOX-UHFFFAOYSA-N -2 0 698.561 7.867 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000409369265 1072660294 /nfs/dbraw/zinc/66/02/94/1072660294.db2.gz JHTQMSJDAHWMSB-UHFFFAOYSA-N -3 0 510.550 5.138 40 0 KKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc(Br)c(C)c(Br)c2)cc1 ZINC000409367796 1072668807 /nfs/dbraw/zinc/66/88/07/1072668807.db2.gz LAYSNGKXTOOUED-UHFFFAOYSA-N -2 0 608.334 7.508 40 0 KKABRL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)cc4C)c3)cc2)c1 ZINC000409411637 1072792753 /nfs/dbraw/zinc/79/27/53/1072792753.db2.gz YHKRFXKYHBDAFL-UHFFFAOYSA-N -2 0 630.144 5.828 40 0 KKABRL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)ccc4C)cc3)ccc2Cl)c(C)c1 ZINC000409410085 1072806939 /nfs/dbraw/zinc/80/69/39/1072806939.db2.gz TUYQVRJMNZJWRX-UHFFFAOYSA-N -2 0 598.146 6.428 40 0 KKABRL Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)ccc1Cl ZINC000409409767 1072808246 /nfs/dbraw/zinc/80/82/46/1072808246.db2.gz QXPOTMFVYVRUAV-UHFFFAOYSA-N -2 0 556.065 5.502 40 0 KKABRL O=C([O-])c1ccc2cc(-c3cc(-c4ccc5cc(C(=O)[O-])ccc5c4)cc(-c4ccc5cc(C(=O)[O-])ccc5c4)c3)ccc2c1 ZINC001542984517 1073174359 /nfs/dbraw/zinc/17/43/59/1073174359.db2.gz VTROUXWDAQESAI-UHFFFAOYSA-N -3 0 588.615 9.242 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)C2CCCc3ccccc32)cc1C(=O)[O-] ZINC001560403745 1073193519 /nfs/dbraw/zinc/19/35/19/1073193519.db2.gz OCFSOBDIRCMMIA-UHFFFAOYSA-N -3 0 564.570 6.132 40 0 KKABRL C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@H]6CC(C)(C)CC[C@]6(C(=O)[O-])CC[C@@]5(C(=O)[O-])[C@]4(C)CC[C@@H]3C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000067903146 290719107 /nfs/dbraw/zinc/71/91/07/290719107.db2.gz SBEFEKWSETYQKS-FWYMYVGJSA-N -2 0 632.835 5.150 40 0 biogenic,in-vitro KKABRL CCCCCC=C(c1cc(Br)cc(C(=O)[O-])c1O)c1cc(Br)cc(C(=O)[O-])c1O ZINC000001623086 551686467 /nfs/dbraw/zinc/68/64/67/551686467.db2.gz IARSWCANYUGHHQ-UHFFFAOYSA-N -2 0 528.193 6.031 40 0 KKABRL CCC[C@@H](C)c1cc(Cc2cc(Cl)cc(Cl)c2[O-])c(O)c(Cc2cc(Cl)cc(Cl)c2[O-])c1 ZINC000001700182 551689972 /nfs/dbraw/zinc/68/99/72/551689972.db2.gz CXRWSMYCZWHYIS-CYBMUJFWSA-N -2 0 514.276 8.502 40 0 KKABRL O=C([O-])c1cc(-c2ccc(-c3ccc(-c4cc(C(=O)[O-])c5cc(Cl)ccc5n4)cc3)cc2)nc2ccc(Cl)cc21 ZINC000001746217 551691852 /nfs/dbraw/zinc/69/18/52/551691852.db2.gz ZEOPXPXWHJXKQU-UHFFFAOYSA-N -2 0 565.412 8.487 40 0 in-vitro KKABRL COc1ccc(/C=C/CCCCOc2ccc(C(=O)c3cccc(C(=O)[O-])c3)cc2CCC(=O)[O-])cc1 ZINC000003780900 552418288 /nfs/dbraw/zinc/41/82/88/552418288.db2.gz SYZSSLLFRVDRHL-QPJJXVBHSA-N -2 0 502.563 5.904 40 0 in-vitro KKABRL [O-]c1c(Br)cc(-c2oc(-c3cc(Br)c([O-])c(Br)c3)c3ccccc32)cc1Br ZINC000004692422 552471962 /nfs/dbraw/zinc/47/19/62/552471962.db2.gz FYXQYPGKUZHMHS-UHFFFAOYSA-N -2 0 617.913 8.228 40 0 KKABRL O=C([O-])CCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCC(=O)[O-])cc1 ZINC000016400971 553562860 /nfs/dbraw/zinc/56/28/60/553562860.db2.gz HSWPXERUXGRQDC-UHFFFAOYSA-N -2 0 532.722 6.337 40 0 KKABRL C[C@H]1Cc2c(C(=O)[O-])c3ccccc3nc2/C(=C\c2ccc(/C=C3/C[C@@H](C)Cc4c(C(=O)[O-])c5ccccc5nc43)cc2)C1 ZINC000097981427 553993802 /nfs/dbraw/zinc/99/38/02/553993802.db2.gz KJTAGFPFPPXMOL-SMZXTBHXSA-N -2 0 580.684 8.425 40 0 KKABRL C[C@@H]1Cc2c(C(=O)[O-])c3ccccc3nc2/C(=C\c2ccc(/C=C3/C[C@H](C)Cc4c(C(=O)[O-])c5ccccc5nc43)cc2)C1 ZINC000097981429 553993806 /nfs/dbraw/zinc/99/38/06/553993806.db2.gz KJTAGFPFPPXMOL-CUVGDXRVSA-N -2 0 580.684 8.425 40 0 KKABRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@H]5CC[C@]43C)[C@@H]2[C@]1(C)O ZINC000038139696 554261146 /nfs/dbraw/zinc/26/11/46/554261146.db2.gz UIEGOKVPCRANSU-DPWOOWDSSA-N -2 0 502.692 5.269 40 0 biogenic,in-vitro KKABRL CCCCn1ncc(/C=C(\Cc2cc3c(cc2OC)OCO3)C(=O)[O-])c1-c1ccc(OC)cc1OCc1ccccc1C(=O)[O-] ZINC000040772053 554291445 /nfs/dbraw/zinc/29/14/45/554291445.db2.gz MCHCGWZNXSZKJY-OEAKJJBVSA-N -2 0 614.651 6.084 40 0 in-vitro KKABRL O=C([O-])c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@@H]2CCC[C@@H](C(=O)[O-])C2)c1 ZINC000064859504 554518758 /nfs/dbraw/zinc/51/87/58/554518758.db2.gz HRJWSEPIRZRGCL-XNMGPUDCSA-N -2 0 595.733 6.278 40 0 in-vitro KKABRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccc2c(c1)OCO2 ZINC000100927452 554524799 /nfs/dbraw/zinc/52/47/99/554524799.db2.gz BPAQZTOVPIYXGP-IQCGEYIDSA-N -2 0 549.414 5.884 40 0 KKABRL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccc(Cl)cc1Cl ZINC000100930912 554527113 /nfs/dbraw/zinc/52/71/13/554527113.db2.gz CQKHJPSJMNBZNB-VSGBNLITSA-N -2 0 561.513 7.388 40 0 KKABRL 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 ZINC000067910372 554536232 /nfs/dbraw/zinc/53/62/32/554536232.db2.gz PUOQHFWXBKTHST-SXCYJPQISA-N -2 0 632.835 5.006 40 0 biogenic,in-vitro KKABRL C[C@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@@]43C)[C@@H]2[C@@]1(C)O ZINC000067912570 554537586 /nfs/dbraw/zinc/53/75/86/554537586.db2.gz UIEGOKVPCRANSU-DYBOXTJVSA-N -2 0 502.692 5.269 40 0 biogenic,in-vitro KKABRL CCOc1cc(C(c2c(=O)n(C)[n-]c2-c2ccccc2)c2c(=O)n(C)[n-]c2-c2ccccc2)cc(Cl)c1OCC ZINC000101619940 554807996 /nfs/dbraw/zinc/80/79/96/554807996.db2.gz LLTJZFVIOHZXMH-DEOSSOPVSA-N -2 0 559.066 6.118 40 0 KKABRL O=c1c(C(c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)c2ccccc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000101620363 554809141 /nfs/dbraw/zinc/80/91/41/554809141.db2.gz HSTHPJOETBUJJP-WJOKGBTCSA-N -2 0 560.657 7.571 40 0 KKABRL Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4s3)cc2)cc1 ZINC000103537297 555436713 /nfs/dbraw/zinc/43/67/13/555436713.db2.gz RBOPVZQJTHXXBO-UHFFFAOYSA-N -2 0 549.699 6.182 40 0 KKABRL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OCc1ccc(C)cc1 ZINC000103721244 555465105 /nfs/dbraw/zinc/46/51/05/555465105.db2.gz RXINDAAQYVQQQK-UHFFFAOYSA-N -2 0 600.719 7.552 40 0 KKABRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@@]43C)[C@H]2[C@]1(C)O ZINC000248339989 560036677 /nfs/dbraw/zinc/03/66/77/560036677.db2.gz UIEGOKVPCRANSU-DBXGICFTSA-N -2 0 502.692 5.269 40 0 biogenic,in-vitro KKABRL O=C(Nc1cccc(C(=O)Nc2ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3c2)c1)Nc1cccc(C(=O)Nc2ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3c2)c1 ZINC000169332064 562859101 /nfs/dbraw/zinc/85/91/01/562859101.db2.gz FUUDSJJZHDMBOP-UHFFFAOYSA-N -4 0 870.874 5.128 40 0 KKABRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(Br)cc1 ZINC000105518553 571407223 /nfs/dbraw/zinc/40/72/23/571407223.db2.gz SZSNTVMYLNIJEH-ZEQRLZLVSA-N -2 0 515.411 5.611 40 0 KKABRL Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc5ccccc54)cc3)ccc2Cl)c1 ZINC000107861140 571421416 /nfs/dbraw/zinc/42/14/16/571421416.db2.gz WRUHCAYGIYMNPX-UHFFFAOYSA-N -2 0 606.125 6.656 40 0 KKABRL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1 ZINC000109783369 571430077 /nfs/dbraw/zinc/43/00/77/571430077.db2.gz TWRMXOLQSRAFGL-UHFFFAOYSA-N -2 0 600.118 5.819 40 0 KKABRL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000150353842 571462868 /nfs/dbraw/zinc/46/28/68/571462868.db2.gz VCULWTPJRBYAFF-UHFFFAOYSA-N -2 0 657.148 6.696 40 0 KKABRL O=C([O-])C[C@@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383297 571467683 /nfs/dbraw/zinc/46/76/83/571467683.db2.gz DFKHYOVXCDTUOR-XRSDMRJBSA-N -2 0 720.891 7.706 40 0 KKABRL Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1C ZINC000224282410 571512681 /nfs/dbraw/zinc/51/26/81/571512681.db2.gz GZAHWKBCPIUYAT-LOSJGSFVSA-N -2 0 513.575 5.532 40 0 KKABRL CCCOc1c(Br)cc(C(c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)cc1OCC ZINC000150524300 571520312 /nfs/dbraw/zinc/52/03/12/571520312.db2.gz LSHBTVSTGHVTIB-DHUJRADRSA-N -2 0 741.686 9.521 40 0 KKABRL COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1Cl ZINC000224070626 571606192 /nfs/dbraw/zinc/60/61/92/571606192.db2.gz FHMVPQHEQXBJCQ-UIOOFZCWSA-N -2 0 594.045 5.594 40 0 KKABRL Cc1ccc(Oc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)cc2)cc1 ZINC000224720000 571610050 /nfs/dbraw/zinc/61/00/50/571610050.db2.gz FOYYGRZVQKKMRB-LOYHVIPDSA-N -2 0 591.645 7.016 40 0 KKABRL Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)cc2)cc1 ZINC000224719954 571610149 /nfs/dbraw/zinc/61/01/49/571610149.db2.gz FOYYGRZVQKKMRB-XZWHSSHBSA-N -2 0 591.645 7.016 40 0 KKABRL Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1F ZINC000224912052 571629123 /nfs/dbraw/zinc/62/91/23/571629123.db2.gz PPEDUDUIQHGDKK-DNQXCXABSA-N -2 0 517.538 5.363 40 0 KKABRL Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1F ZINC000224911924 571629168 /nfs/dbraw/zinc/62/91/68/571629168.db2.gz PPEDUDUIQHGDKK-ZEQRLZLVSA-N -2 0 517.538 5.363 40 0 KKABRL Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1Br ZINC000224941961 571632285 /nfs/dbraw/zinc/63/22/85/571632285.db2.gz MOBDCDVWODKIHI-RPWUZVMVSA-N -2 0 578.444 5.986 40 0 KKABRL COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1Cl ZINC000224971304 571635172 /nfs/dbraw/zinc/63/51/72/571635172.db2.gz WCEVPQGBXYWGIF-DNQXCXABSA-N -2 0 549.992 5.577 40 0 KKABRL CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1OC ZINC000225199058 571657140 /nfs/dbraw/zinc/65/71/40/571657140.db2.gz XAYZTXLLQXFUJL-SVBPBHIXSA-N -2 0 586.626 5.272 40 0 KKABRL CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000225355985 571716336 /nfs/dbraw/zinc/71/63/36/571716336.db2.gz MOERABHPLYLMLH-IZZNHLLZSA-N -2 0 543.601 5.702 40 0 KKABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OC4CCCC4)cc3)o2)c1 ZINC000225380533 571747690 /nfs/dbraw/zinc/74/76/90/571747690.db2.gz RVEWFVFLHAJLOO-NSOVKSMOSA-N -2 0 569.639 6.237 40 0 KKABRL Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000225580325 571940035 /nfs/dbraw/zinc/94/00/35/571940035.db2.gz PGACVXRYSAGUNF-SXOMAYOGSA-N -2 0 570.627 5.048 40 0 KKABRL Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1 ZINC000225637602 571989065 /nfs/dbraw/zinc/98/90/65/571989065.db2.gz YOLKGVDLONRZNG-IZLXSDGUSA-N -2 0 584.654 5.356 40 0 KKABRL 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-] ZINC000299888830 572142073 /nfs/dbraw/zinc/14/20/73/572142073.db2.gz ZESGNAJSBDILTB-YENYUULESA-N -3 0 660.801 6.131 40 0 KKABRL O=C([O-])[C@H](Cc1ccccc1)C[P@@](=O)([O-])[C@H]1CCCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000328987680 572147948 /nfs/dbraw/zinc/14/79/48/572147948.db2.gz IDWSLXUQIANLLK-BTYSJIOQSA-N -2 0 547.588 6.352 40 0 KKABRL CCn1c(S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408630709 572286485 /nfs/dbraw/zinc/28/64/85/572286485.db2.gz AKZMDFODJQTXCV-BKUYFWCQSA-N -2 0 509.971 6.103 40 0 KKABRL COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)c([O-])c(I)c2)C(=O)[O-])n[nH]1 ZINC000408631220 572287162 /nfs/dbraw/zinc/28/71/62/572287162.db2.gz GIELJLAWYKJCQF-NSIKDUERSA-N -2 0 608.639 5.424 40 0 KKABRL COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)C(=O)[O-])o2)c1 ZINC000408631949 572288329 /nfs/dbraw/zinc/28/83/29/572288329.db2.gz HJACCOMNJFCFIR-KSEXSDGBSA-N -2 0 534.546 5.249 40 0 KKABRL COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C(=O)[O-])n[nH]1 ZINC000408632852 572289395 /nfs/dbraw/zinc/28/93/95/572289395.db2.gz UGBJTANXFPTGRP-UUASQNMZSA-N -2 0 530.773 5.122 40 0 KKABRL CCn1c(S/C(=C\c2cc(Br)c([O-])c(Br)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633598 572290286 /nfs/dbraw/zinc/29/02/86/572290286.db2.gz OCHDWLRSVRAMMK-IDUWFGFVSA-N -2 0 585.274 5.431 40 0 KKABRL O=C([O-])C(=Cc1ccc(OCc2cccc(C(=O)[O-])c2)cc1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408633689 572290448 /nfs/dbraw/zinc/29/04/48/572290448.db2.gz LNRBKYHNNLIAPP-BKUYFWCQSA-N -2 0 507.955 5.620 40 0 KKABRL COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)[O-])n[nH]1 ZINC000408634288 572291225 /nfs/dbraw/zinc/29/12/25/572291225.db2.gz TXNRMZUSEUZQPD-GRSHGNNSSA-N -2 0 532.361 5.963 40 0 KKABRL CCn1c(S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634697 572291711 /nfs/dbraw/zinc/29/17/11/572291711.db2.gz WOJZTVOEEQALEC-HMAPJEAMSA-N -2 0 521.551 5.158 40 0 KKABRL O=C([O-])/C(=C/c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634836 572291922 /nfs/dbraw/zinc/29/19/22/572291922.db2.gz VIJJHLUMEDQBPC-ZDLGFXPLSA-N -2 0 503.319 6.219 40 0 KKABRL O=C([O-])C(=Cc1cc(Br)c([O-])c(I)c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408635017 572292090 /nfs/dbraw/zinc/29/20/90/572292090.db2.gz WNXNIFYVXDVXID-QPEQYQDCSA-N -2 0 578.613 5.416 40 0 KKABRL CCCOc1cc(C(=O)[O-])ccc1-c1nn(CCc2ccccc2)c(-c2cccc(OC)c2)c1CCC(=O)[O-] ZINC000257228280 572309015 /nfs/dbraw/zinc/30/90/15/572309015.db2.gz FTGZQEJZVRPGSH-UHFFFAOYSA-N -2 0 528.605 5.973 40 0 KKABRL CCCOc1cc(C(=O)[O-])ccc1-c1nn(CCc2ccccc2)c(-c2ccc(Br)cc2)c1CCC(=O)[O-] ZINC000257251371 572311189 /nfs/dbraw/zinc/31/11/89/572311189.db2.gz JQLXYEFINBZPLI-UHFFFAOYSA-N -2 0 577.475 6.727 40 0 KKABRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@@](C)(C(=O)[O-])[C@@H](O)[C@@H](O)C[C@@]43C)[C@H]2C1 ZINC000248332066 574412845 /nfs/dbraw/zinc/41/28/45/574412845.db2.gz IDGXIXSKISLYAC-GNNYXUTMSA-N -2 0 502.692 5.269 40 0 endogenous,in-man KKABRL