smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[P@@]([O-])(O)[C@@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000001891231 561680118 /nfs/dbraw/zinc/68/01/18/561680118.db2.gz HIILOVHYWAEGDS-SVBPBHIXSA-N -2 0 513.538 5.030 1 0 KKAFRL CC[C@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000001485700 561675955 /nfs/dbraw/zinc/67/59/55/561675955.db2.gz AJPKIPJBVMYDNN-NFQMXDRXSA-N -2 0 533.650 5.158 1 0 KKAFRL CCCCc1nc(SCc2ccc(-c3ccccc3C(=O)[O-])cc2)nn1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000001536498 561676926 /nfs/dbraw/zinc/67/69/26/561676926.db2.gz OXHPFQCZNOBAGL-UHFFFAOYSA-N -2 0 577.706 7.692 1 0 KKAFRL O=C1C=C(c2cc(Br)c([O-])c(Br)c2)/C(=C/c2cc(Br)c([O-])c(Br)c2)O1 ZINC000001862538 561679866 /nfs/dbraw/zinc/67/98/66/561679866.db2.gz RQFYDYMMVXKTBY-BNNQUZSASA-N -2 0 595.863 6.129 1 0 KKAFRL COc1ccc(CCCCCCOc2ccc(C[C@H](O)c3cccc(C(=O)[O-])c3)nc2/C=C/C(=O)[O-])cc1 ZINC000003805167 561682669 /nfs/dbraw/zinc/68/26/69/561682669.db2.gz ULDKFHAEAGUNAW-ULJHPHNHSA-N -2 0 519.594 5.344 1 0 KKAFRL CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc([N-]S(=O)(=O)c3cccc4cccnc43)c2)C2CC2)c(=O)o1 ZINC000003815639 561682885 /nfs/dbraw/zinc/68/28/85/561682885.db2.gz UDNCOTKJZZVWPV-FWUCURJTSA-N -2 0 580.706 6.973 1 0 KKAFRL CCO[C@@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccc(/C(C)=C/COc4ccc(C[C@H](OCC)C(=O)[O-])cc4)cc3)cc2)cc1)C(=O)[O-] ZINC000003926356 561686811 /nfs/dbraw/zinc/68/68/11/561686811.db2.gz WBNNGLSTECFJOB-VJKJWSEFSA-N -2 0 678.822 8.383 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000003932534 561687776 /nfs/dbraw/zinc/68/77/76/561687776.db2.gz DKYQJTXTKSMTHK-FGLZHOHTSA-N -2 0 662.743 5.490 1 0 in-vitro KKAFRL O=c1oc2ccccc2c([O-])c1C(c1ccc(/C=C/c2ccccc2)cc1)c1c([O-])c2ccccc2oc1=O ZINC000005835035 561699067 /nfs/dbraw/zinc/69/90/67/561699067.db2.gz VNNIAOVTRWFYEW-CCEZHUSRSA-N -2 0 514.533 6.661 1 0 KKAFRL O=C(c1ccccc1)c1ccc(COc2ccc(C(c3c(=O)oc4ccccc4c3[O-])c3c(=O)oc4ccccc4c3[O-])cc2)cc1 ZINC000005842343 561699300 /nfs/dbraw/zinc/69/93/00/561699300.db2.gz BGQNUSVZARFIMD-UHFFFAOYSA-N -2 0 622.629 7.301 1 0 KKAFRL O=C([O-])CCCCCCCOc1ccc(NC(=O)C2=C([O-])CN(c3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000013440323 561712477 /nfs/dbraw/zinc/71/24/77/561712477.db2.gz PEQGYMXQLPTOBM-UHFFFAOYSA-N -2 0 521.397 5.595 1 0 KKAFRL O=C([O-])CCSC(SCCC(=O)[O-])c1cccc(CCCc2ccc3ccc(Cl)cc3n2)c1 ZINC000013728025 561725160 /nfs/dbraw/zinc/72/51/60/561725160.db2.gz WJJUYIKYSQYJIN-UHFFFAOYSA-N -2 0 504.073 6.478 1 0 KKAFRL CC[C@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc([N-]S(=O)(=O)c3cccnc3)c2)C2CC2)c(=O)o1 ZINC000014943355 561741480 /nfs/dbraw/zinc/74/14/80/561741480.db2.gz AQMCGYBGJJWMDS-PIKZIKFNSA-N -2 0 530.646 5.819 1 0 KKAFRL CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(=O)[O-])cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)[O-] ZINC000025984131 561764134 /nfs/dbraw/zinc/76/41/34/561764134.db2.gz RQBUQSJYJPOWOP-UODIDJSMSA-N -2 0 538.685 5.159 1 0 KKAFRL O=C(OCc1ccccc1)[C@@](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)(c1ccccc1)n1nnc2ccccc21 ZINC000025993397 561764907 /nfs/dbraw/zinc/76/49/07/561764907.db2.gz QAWXEOBACQVHDL-MUUNZHRXSA-N -2 0 563.497 5.388 1 0 KKAFRL CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Nc5cc(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])cc(O)c65)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000026499551 561795103 /nfs/dbraw/zinc/79/51/03/561795103.db2.gz AGIZTRWBPPVJAN-WKXDDWETSA-N -2 0 731.974 8.997 1 0 KKAFRL O=C([O-])c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2cccs2)nn1C[C@@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000026575490 561799132 /nfs/dbraw/zinc/79/91/32/561799132.db2.gz BJMVDHLIEILKHD-ZIAGYGMSSA-N -2 0 502.976 5.174 1 0 KKAFRL COc1ccccc1/C=C/CCCCOc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1CCC(=O)[O-] ZINC000026672726 561812873 /nfs/dbraw/zinc/81/28/73/561812873.db2.gz NCJSWPDWXXHXTF-RUDMXATFSA-N -2 0 502.563 5.904 1 0 KKAFRL CCCc1c(OCCCCCOc2cc(OCCCC(=O)[O-])ccc2CCC(=O)[O-])ccc2c1OCCC2=O ZINC000026727528 561816165 /nfs/dbraw/zinc/81/61/65/561816165.db2.gz NSTRSMPGOUMEOB-UHFFFAOYSA-N -2 0 542.625 5.493 1 0 KKAFRL COc1ccc(CCCCCCCCOc2ccc(CSc3cccc([N-]S(=O)(=O)C(F)(F)F)c3)nc2/C=C/C(=O)[O-])cc1 ZINC000027074251 561833996 /nfs/dbraw/zinc/83/39/96/561833996.db2.gz LSKLXRDETNUYTD-HTXNQAPBSA-N -2 0 652.757 7.704 1 0 KKAFRL CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C(C(=O)[O-])=C(C(=O)[O-])N1Cc1ccc(Cl)c(Cl)c1 ZINC000027075363 561834090 /nfs/dbraw/zinc/83/40/90/561834090.db2.gz VDQBVXYOYYYIBB-FQEVSTJZSA-N -2 0 538.811 5.895 1 0 KKAFRL CCCCCCc1nc(SCc2ccc(-c3ccccc3C(=O)[O-])cc2)nn1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000027207345 561846169 /nfs/dbraw/zinc/84/61/69/561846169.db2.gz HOGGUDKRHBALIP-UHFFFAOYSA-N -2 0 605.760 8.472 1 0 KKAFRL CCCCCCc1nc(S(=O)(=O)Cc2ccc(-c3ccccc3C(=O)[O-])cc2)nn1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000027207850 561846303 /nfs/dbraw/zinc/84/63/03/561846303.db2.gz QPLIYCWUUVDNTA-UHFFFAOYSA-N -2 0 637.758 7.154 1 0 KKAFRL O=C([O-])CCC/C=C(\c1ccc(CCN(CCC(=O)[O-])S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1 ZINC000027307093 561849768 /nfs/dbraw/zinc/84/97/68/561849768.db2.gz CPHBHPJSMLOFHV-MBAGFTIUSA-N -2 0 557.068 5.130 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC2CCCCCC2)cc(C(=O)[O-])c1 ZINC000027432634 561859551 /nfs/dbraw/zinc/85/95/51/561859551.db2.gz QEMXANBBCKMRJT-XBOJWVAOSA-N -2 0 713.831 6.359 1 0 KKAFRL C[C@@H](NC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000027433086 561859612 /nfs/dbraw/zinc/85/96/12/561859612.db2.gz ZSBILCJGARFODW-ZOUYSXDOSA-N -2 0 675.782 5.382 1 0 KKAFRL O=C([O-])CCCCCN(CCCC1CCCCC1)S(=O)(=O)/C=C/c1ccc(NC(=O)[C@@H]2CC=C(C(C(=O)[O-])C(=O)[O-])CC2)cc1 ZINC000027525111 561865882 /nfs/dbraw/zinc/86/58/82/561865882.db2.gz TVJLQUUMWUESAE-LQUAAPKLSA-N -3 0 646.803 5.745 1 0 KKAFRL CCCCC/C=C/c1ccc(C/C=C\[C@@H](SCc2ccc(C(=O)[O-])cc2OC)[C@@H](O)CCCC(=O)[O-])cc1 ZINC000027742514 561882579 /nfs/dbraw/zinc/88/25/79/561882579.db2.gz RHBXPSLRIOYCOA-GLJGQTIUSA-N -2 0 540.722 7.003 1 0 KKAFRL CCCCCCOc1ccc(C/C=C\[C@@H](SCc2ccc(C(=O)[O-])cc2OC)[C@@H](O)CCCC(=O)[O-])cc1 ZINC000027754058 561883473 /nfs/dbraw/zinc/88/34/73/561883473.db2.gz KGOKWCKBROKIKI-CWSGUDATSA-N -2 0 544.710 6.369 1 0 KKAFRL CC(=C\C(=O)[O-])/C(=C/CCc1ccc(C23CC4CC(CC(C4)C2)C3)c(OCc2cc(F)cc(F)c2)c1)c1cccc(C(=O)[O-])c1 ZINC000027885916 561889585 /nfs/dbraw/zinc/88/95/85/561889585.db2.gz LRKHPMNZHBLCAS-OQVBITEGSA-N -2 0 612.713 8.757 1 0 KKAFRL O=C([O-])c1ccccc1[C@H](c1cc(Br)c([O-])c(Br)c1)c1ccc(Br)c([O-])c1Br ZINC000028008268 561895980 /nfs/dbraw/zinc/89/59/80/561895980.db2.gz UEWLSRJNAUUMPJ-INIZCTEOSA-N -3 0 635.928 7.026 1 0 KKAFRL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(NC(=O)c3ccccc3)cc2)Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)cc1 ZINC000028528724 561933289 /nfs/dbraw/zinc/93/32/89/561933289.db2.gz VTXUWEZRZAQYNG-UHFFFAOYSA-N -3 0 660.588 5.020 1 0 KKAFRL CC(C)(C)c1ccc(SC(C)(C)Sc2cc(C(C)(C)C)c(OCC(=O)[O-])c(C(C)(C)C)c2)c(C(C)(C)C)c1OCC(=O)[O-] ZINC000028638878 561942386 /nfs/dbraw/zinc/94/23/86/561942386.db2.gz MLUIKWGKBOPVNM-UHFFFAOYSA-N -2 0 632.929 9.424 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000028713631 561954121 /nfs/dbraw/zinc/95/41/21/561954121.db2.gz HPTCFCREEHCWMI-BXXSUYNYSA-N -2 0 536.775 7.061 1 0 KKAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](C[P@@](=O)([O-])O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000028756865 561956608 /nfs/dbraw/zinc/95/66/08/561956608.db2.gz KKBOHNYRLUVWLZ-JACBCRMKSA-N -2 0 505.592 5.402 1 0 KKAFRL O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028760251 561957848 /nfs/dbraw/zinc/95/78/48/561957848.db2.gz XIYLRLVVCIVYNV-RUHGTMQNSA-N -2 0 644.661 5.129 1 0 KKAFRL CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000028761080 561957988 /nfs/dbraw/zinc/95/79/88/561957988.db2.gz AWDVWUQBYLGBCA-SSBOKUKZSA-N -2 0 594.645 5.371 1 0 KKAFRL CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000028761352 561958087 /nfs/dbraw/zinc/95/80/87/561958087.db2.gz MWZGFNQPOBKFOJ-SSBOKUKZSA-N -2 0 594.645 5.226 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028761919 561958269 /nfs/dbraw/zinc/95/82/69/561958269.db2.gz WWTBZEKOSBFBEM-SAUDROSCSA-N -2 0 667.699 5.904 1 0 in-vitro KKAFRL Cc1cc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc(C)c1O[C@H](Cc1ccccc1)C(=O)[O-] ZINC000029051578 561994506 /nfs/dbraw/zinc/99/45/06/561994506.db2.gz AVPDMDYSILSESY-JGCGQSQUSA-N -2 0 687.796 5.751 1 0 KKAFRL C[C@@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@H]1C(=O)[O-] ZINC000029238357 562009947 /nfs/dbraw/zinc/00/99/47/562009947.db2.gz CXDSZFRIMJUZKT-MDJAPQQWSA-N -3 0 708.676 5.048 1 0 KKAFRL O=C([O-])CCCC[C@@H](/C=C\Cc1ccc(OCCCCOc2ccccc2)cc1)Sc1ccc(C(=O)[O-])cc1 ZINC000029310895 562012109 /nfs/dbraw/zinc/01/21/09/562012109.db2.gz GVIMCEBGNASKLU-QGCBFQIUSA-N -2 0 548.701 7.527 1 0 KKAFRL CC(C)(c1ccc(/C(=C\CCCCC(=O)[O-])c2cccnc2)cc1)[C@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c2ccccc2O)O1 ZINC000029345731 562016236 /nfs/dbraw/zinc/01/62/36/562016236.db2.gz MWLRATIOXKPXKT-ZVRDNIFASA-N -2 0 613.751 7.683 1 0 KKAFRL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(NC(=O)[C@H](Cc2cccs2)n2cccc2C(=O)[O-])cc1 ZINC000029417423 562023270 /nfs/dbraw/zinc/02/32/70/562023270.db2.gz KJSPIKRRLLGFEA-NRFANRHFSA-N -2 0 555.056 5.609 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](OC(=O)COCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000029550213 562030777 /nfs/dbraw/zinc/03/07/77/562030777.db2.gz VMILUZTZBYEMRC-IWNKNFECSA-N -2 0 572.783 6.886 1 0 KKAFRL CC(C)(CC(=O)[O-])CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C ZINC000029553152 562031595 /nfs/dbraw/zinc/03/15/95/562031595.db2.gz RRSVWLBREHQZBN-ACUXKTMBSA-N -2 0 598.865 8.676 1 0 KKAFRL O=C([O-])CCCc1cn(CC(=O)[O-])c2c1cccc2/C=C/c1ccc(OCCCCOc2ccccc2)cc1 ZINC000034638460 562039388 /nfs/dbraw/zinc/03/93/88/562039388.db2.gz NTBXOFAJPMVAEU-SAPNQHFASA-N -2 0 527.617 6.542 1 0 KKAFRL O=C1OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c([O-])c(Br)c2)c2cccc3cccc1c32 ZINC000034801980 562041671 /nfs/dbraw/zinc/04/16/71/562041671.db2.gz RJTQNRRVLFIIEV-UHFFFAOYSA-N -2 0 683.972 7.763 1 0 KKAFRL CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[P@@](=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000034803322 562042570 /nfs/dbraw/zinc/04/25/70/562042570.db2.gz XCDDZYYFVMHRNL-MVJMVNGASA-N -3 0 597.774 7.501 1 0 KKAFRL O=C([O-])CCCCN1c2ccc(I)cc2C(=O)N([C@H](C(=O)[O-])c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)C1=O ZINC000038377638 562071512 /nfs/dbraw/zinc/07/15/12/562071512.db2.gz JFDPWVMFHFOLFW-DQEYMECFSA-N -2 0 681.310 6.209 1 0 KKAFRL CC(C)(C(=O)[O-])[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CC(=O)[O-] ZINC000045286742 562660184 /nfs/dbraw/zinc/66/01/84/562660184.db2.gz UCCQVJRIXILWAE-VRGYXOPPSA-N -3 0 502.692 6.638 1 0 KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCO4)cc(-c3cncnc3)c2)c1CCC(=O)[O-] ZINC000049777819 562680582 /nfs/dbraw/zinc/68/05/82/562680582.db2.gz FRDONAYSGBGPJH-UHFFFAOYSA-N -2 0 626.706 6.982 1 0 KKAFRL O=C([O-])c1cccc(Cc2ccc3ccn(Cn4ccc5ccc(Cc6cccc(C(=O)[O-])c6)cc54)c3c2)c1 ZINC000049792495 562684391 /nfs/dbraw/zinc/68/43/91/562684391.db2.gz RGCLGVKWXBMOHJ-UHFFFAOYSA-N -2 0 514.581 6.680 1 0 KKAFRL CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](OP(=O)([O-])[O-])CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](OP(=O)([O-])[O-])CC1(C)C ZINC000049937008 562694933 /nfs/dbraw/zinc/69/49/33/562694933.db2.gz JNVAOXRVXYBACB-RGZFRNHPSA-N -4 0 728.844 10.637 1 0 KKAFRL CCO[C@H](C)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5[C@@H](C)OCC)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C ZINC000058492182 562698216 /nfs/dbraw/zinc/69/82/16/562698216.db2.gz OZTOXRKKCCOPAL-DNQXCXABSA-N -2 0 654.808 8.333 1 0 KKAFRL CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2cccc(C(=O)NCCOP(=O)([O-])[O-])c2)c(C(F)(F)F)n1 ZINC000058591476 562700481 /nfs/dbraw/zinc/70/04/81/562700481.db2.gz MOHAQKYPACPOPP-UHFFFAOYSA-N -2 0 717.465 7.240 1 0 KKAFRL C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](C=C(c4cccc5cc(S(=O)(=O)[O-])ccc54)c4cccc5cc(S(=O)(=O)[O-])ccc54)CC[C@]3(C)[C@H]1CC2 ZINC000058689312 562701561 /nfs/dbraw/zinc/70/15/61/562701561.db2.gz WOLMSEBXGFMHAO-YTGNEASBSA-N -2 0 698.947 9.967 1 0 KKAFRL CCc1cc2c(cc1Cn1c3ccc(O[C@H](C)CC)cc3c(=O)c(Cc3cccc(C(=O)[O-])c3)c1C(=O)[O-])OCO2 ZINC000064539294 562707519 /nfs/dbraw/zinc/70/75/19/562707519.db2.gz BLQQLPGJOJAEKZ-GOSISDBHSA-N -2 0 557.599 5.505 1 0 KKAFRL 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562737577 /nfs/dbraw/zinc/73/75/77/562737577.db2.gz JFAAIPMIDGMKNH-UHFFFAOYSA-N -2 0 581.474 5.752 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000082157755 562740994 /nfs/dbraw/zinc/74/09/94/562740994.db2.gz ZNSZIDSFZCBJQV-UHFFFAOYSA-N -2 0 547.029 5.099 1 0 KKAFRL O=S(=O)([N-]c1nc([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)nc(-c2ccc3c(c2)OCO3)n1)c1ccc(Cl)cc1Cl ZINC000082158209 562741073 /nfs/dbraw/zinc/74/10/73/562741073.db2.gz GWLDJFSVYBVEDP-UHFFFAOYSA-N -2 0 649.321 5.483 1 0 KKAFRL CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)[O-])cc2Cl)c([N-]S(=O)(=O)c2ccc(OC(F)(F)F)cc2Cl)c1 ZINC000082178588 562741788 /nfs/dbraw/zinc/74/17/88/562741788.db2.gz MHMBCAVCBHRSAH-UHFFFAOYSA-N -2 0 653.434 6.780 1 0 KKAFRL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cc4cccc(CN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)[O-])cn7C6CC6)CC5)c4)CC3)c(F)cc2c1=O ZINC000095541382 562756054 /nfs/dbraw/zinc/75/60/54/562756054.db2.gz HNUOERZBCISYFI-UHFFFAOYSA-N -2 0 764.830 5.305 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCc2cccc3ccccc32)cc(C(=O)[O-])c1 ZINC000095542016 562756436 /nfs/dbraw/zinc/75/64/36/562756436.db2.gz CORWQTZBWVHZCQ-UHGGYNMSSA-N -2 0 743.816 6.742 1 0 KKAFRL O=C([O-])CNC(=O)[C@H](CSC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000095550491 562760233 /nfs/dbraw/zinc/76/02/33/562760233.db2.gz RMCMELVMNFUWTF-NOCHOARKSA-N -2 0 751.814 5.126 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)OCC(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C[C@H](O)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000095604704 562781142 /nfs/dbraw/zinc/78/11/42/562781142.db2.gz UALHZBYBFPAPTK-CICRNZGNSA-N -2 0 630.819 6.163 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095609786 562783983 /nfs/dbraw/zinc/78/39/83/562783983.db2.gz BNFRIDBZBVFJIR-LBQBKNEFSA-N -2 0 765.907 6.995 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](Cc2cccc(F)c2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095614677 562786793 /nfs/dbraw/zinc/78/67/93/562786793.db2.gz VCPZYDDOAIWVJT-JYRAZCNUSA-N -2 0 769.870 6.744 1 0 KKAFRL O=C([O-])C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)[O-])cc3)c(C(=O)Nc3ccc(Oc4ccc(SC(F)(F)F)cc4)cc3)c2)cc1 ZINC000095615270 562787224 /nfs/dbraw/zinc/78/72/24/562787224.db2.gz JJANBXHKBYNLKS-UHFFFAOYSA-N -2 0 745.684 8.036 1 0 KKAFRL Cc1noc(-c2ccc([C@@](C/C=C/c3ccccc3)(Cc3ccc(C(F)(F)P(=O)([O-])[O-])cc3)C(=O)c3ccc(F)cc3)cc2)n1 ZINC000096210476 562792758 /nfs/dbraw/zinc/79/27/58/562792758.db2.gz PESRLXVHZYZSRI-QZZOOQDFSA-N -2 0 632.575 7.878 1 0 KKAFRL CCOC(=O)c1c2cc(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)c(OC)cc2oc1COc1cc2c(cc1OC)oc(C)c2C(=O)[O-] ZINC000096906815 562798911 /nfs/dbraw/zinc/79/89/11/562798911.db2.gz LHIIIPWGAXHWGP-UHFFFAOYSA-N -2 0 798.728 6.651 1 0 KKAFRL CCOC([O-])=C1C(CC)=Nc2ccccc2N=C1NS(=O)(=O)c1cc(Br)ccc1Br ZINC000101587247 562811386 /nfs/dbraw/zinc/81/13/86/562811386.db2.gz XIOCLADQZPNKDP-ZZEZOPTASA-N -2 0 557.264 5.522 1 0 KKAFRL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc(F)cc3F)c1)C1CC1)CCCCCC2 ZINC000102241025 562812980 /nfs/dbraw/zinc/81/29/80/562812980.db2.gz VRNDIPGFILKTTR-DEOSSOPVSA-N -2 0 515.578 5.625 1 0 KKAFRL Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c[nH]4)c3)cc2)c1 ZINC000116233791 562829292 /nfs/dbraw/zinc/82/92/92/562829292.db2.gz KZMZULNQNICDLE-QFIPXVFZSA-N -2 0 575.553 5.008 1 0 KKAFRL O=C([O-])CC[C@H](NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)Nc1cccc(CC(=O)[O-])c1 ZINC000144496376 562836271 /nfs/dbraw/zinc/83/62/71/562836271.db2.gz OUZMHHWAGJCAFA-PMERELPUSA-N -2 0 564.638 5.569 1 0 KKAFRL O=C([O-])CCCCCN(CCCC1CCCCC1)S(=O)(=O)/C=C/c1ccc(NC(=O)[C@H]2CC[C@@H](C(C(=O)[O-])C(=O)[O-])CC2)cc1 ZINC000150621093 562848875 /nfs/dbraw/zinc/84/88/75/562848875.db2.gz GCYPWUBBUANHMX-RPQDXPNCSA-N -3 0 648.819 5.825 1 0 KKAFRL CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCC(=O)[O-])C[C@@H](C(=O)[O-])[C@@H]2C(=O)[O-])CC=C1C ZINC000169320849 562856497 /nfs/dbraw/zinc/85/64/97/562856497.db2.gz GHKZSARBXIREPT-CMNMFIDDSA-N -3 0 544.685 5.501 1 0 KKAFRL COc1cc(CC(=O)[O-])ccc1Oc1ccc2[nH]c(C(C)(C)C)cc2c1[N-]S(=O)(=O)c1ccc(Cl)cc1Cl ZINC000169348399 562862184 /nfs/dbraw/zinc/86/21/84/562862184.db2.gz VNRRJWVPTHYLKI-UHFFFAOYSA-N -2 0 577.486 7.001 1 0 KKAFRL COc1cc(CC(=O)[O-])ccc1Oc1ccc2[nH]c(CC(C)C)cc2c1[N-]S(=O)(=O)c1ccc(Cl)cc1Cl ZINC000169348398 562862206 /nfs/dbraw/zinc/86/22/06/562862206.db2.gz IMGRPMCGQQLJQW-UHFFFAOYSA-N -2 0 577.486 6.902 1 0 KKAFRL C[C@@H](C(=O)[O-])N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c([N-]S(=O)(=O)c3ccc(F)cc3)cccc2C1=O ZINC000219059669 562877961 /nfs/dbraw/zinc/87/79/61/562877961.db2.gz XAEPMFMCFFIZDH-FUMQJTLXSA-N -2 0 666.650 5.122 1 0 in-vitro KKAFRL C[C@](CSC[C@](C)(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1)(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1 ZINC000299839577 562888234 /nfs/dbraw/zinc/88/82/34/562888234.db2.gz SOPGAHAYYKJJGQ-AQOUDTPCSA-N -2 0 566.675 6.267 1 0 KKAFRL C[C@H](CCCOS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](OS(=O)(=O)[O-])C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C ZINC000299839647 562888248 /nfs/dbraw/zinc/88/82/48/562888248.db2.gz ZCWKNXXOGQTVLP-QXKARQELSA-N -2 0 522.726 5.069 1 0 KKAFRL COc1ccc(-c2oc3c(CC=C(C)C)c(OCCCOC(=O)CCC(=O)[O-])cc([O-])c3c(=O)c2OCCCOC(=O)CCC(=O)[O-])cc1 ZINC000473089835 562897495 /nfs/dbraw/zinc/89/74/95/562897495.db2.gz MJNLTKIIPMLVQO-UHFFFAOYSA-N -3 0 684.691 5.037 1 0 KKAFRL O=C([O-])CN(c1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc21)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000473105936 562898217 /nfs/dbraw/zinc/89/82/17/562898217.db2.gz UPOQLFVGZWOMQY-UHFFFAOYSA-N -2 0 722.594 5.197 1 0 KKAFRL Cc1c(F)cccc1CCCCOc1ccc(/C=C/c2cccc3c(CCCC(=O)[O-])cn(CC(=O)[O-])c32)cc1 ZINC000473247413 562904967 /nfs/dbraw/zinc/90/49/67/562904967.db2.gz CTNCLMQKMHDOHK-SAPNQHFASA-N -2 0 543.635 7.153 1 0 KKAFRL COc1ccccc1CCCCOc1ccc(/C=C/c2cccc3c(CCCC(=O)[O-])c(C)n(CC(=O)[O-])c32)cc1 ZINC000473247513 562904984 /nfs/dbraw/zinc/90/49/84/562904984.db2.gz DVCMDMWEEGUIIT-KNTRCKAVSA-N -2 0 555.671 7.022 1 0 KKAFRL Cc1c(CCCC(=O)[O-])c2cccc(/C=C/c3ccc(OCCCCc4c(F)c(F)cc(F)c4F)cc3)c2n1CC(=O)[O-] ZINC000473249738 562905132 /nfs/dbraw/zinc/90/51/32/562905132.db2.gz YIJIMJTXVAUESP-SDNWHVSQSA-N -2 0 597.605 7.570 1 0 KKAFRL C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@@H]1CCCCc1ccccc1)C(C)(C)C)c1ccc(OP(=O)([O-])[O-])cc1 ZINC000653790110 562912537 /nfs/dbraw/zinc/91/25/37/562912537.db2.gz FPYAOAVHVBFNRA-HDSBLIRPSA-N -2 0 556.640 5.496 1 0 KKAFRL [O-]c1c(Cl)ccc(CCc2cc(Cl)c(O)c(-c3cc(CCc4ccc(Cl)c([O-])c4Cl)cc(Cl)c3O)c2)c1Cl ZINC000029490879 565107182 /nfs/dbraw/zinc/10/71/82/565107182.db2.gz TXXVDUPOVDOCGE-UHFFFAOYSA-N -4 0 633.182 9.667 1 0 biogenic,in-vitro KKAFRL 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 ZINC000100777808 571825609 /nfs/dbraw/zinc/82/56/09/571825609.db2.gz IDGXIXSKISLYAC-HDUZKFNJSA-N -2 0 502.692 5.269 1 0 endogenous,in-man KKAFRL CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCc2ccccc2)cc1 ZINC000026651957 541109521 /nfs/dbraw/zinc/10/95/21/541109521.db2.gz LIVYNLRHJYRIKB-UDSGCDDHSA-N -2 0 599.749 8.216 1 0 KKAFRL CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc([N-]S(=O)(=O)c3cccnc3)c2)C2CC2)c(=O)o1 ZINC000003815646 561682872 /nfs/dbraw/zinc/68/28/72/561682872.db2.gz AQMCGYBGJJWMDS-KMRXNPHXSA-N -2 0 530.646 5.819 1 0 KKAFRL CCCCc1nc(Cl)c(CC(=O)[O-])n1Cc1ccc(NC(=O)[C@H](Cc2cccs2)n2cccc2C(=O)[O-])cc1 ZINC000003915483 561684722 /nfs/dbraw/zinc/68/47/22/561684722.db2.gz RRILHMYNJAITNO-QHCPKHFHSA-N -2 0 569.083 5.538 1 0 KKAFRL CC(C)(CS(=O)(=O)c1ccc(OC(=O)C(C)(C)c2ccc(C(C)(C)C(=O)Oc3ccc(S(=O)(=O)CC(C)(C)C(=O)[O-])cc3)cc2)cc1)C(=O)[O-] ZINC000003919565 561685560 /nfs/dbraw/zinc/68/55/60/561685560.db2.gz HVXFLNJFYRWDQU-UHFFFAOYSA-N -2 0 730.854 5.222 1 0 KKAFRL CCCc1c(OCCCCCCc2cccc(OCCCCCC(=O)[O-])c2CCC(=O)[O-])ccc2c1OCCC2=O ZINC000003930411 561687262 /nfs/dbraw/zinc/68/72/62/561687262.db2.gz KLENIMLYAFNVOB-UHFFFAOYSA-N -2 0 568.707 6.827 1 0 investigational KKAFRL CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1 ZINC000003936317 561688626 /nfs/dbraw/zinc/68/86/26/561688626.db2.gz PNOGMVDDWILAMR-ZYADHFCISA-N -2 0 678.782 7.096 1 0 in-vivo KKAFRL O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)(Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)c1ccccc1 ZINC000004426013 561695033 /nfs/dbraw/zinc/69/50/33/561695033.db2.gz IZDWSIZSMHRZPZ-UHFFFAOYSA-N -4 0 636.471 6.747 1 0 KKAFRL CCCn1nc(C(C)C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2[N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000013761014 561727801 /nfs/dbraw/zinc/72/78/01/561727801.db2.gz BARKOWFBIDDPTB-UHFFFAOYSA-N -2 0 509.550 5.634 1 0 KKAFRL CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C(C(=O)[O-])=C(C(=O)[O-])N1Cc1ccc(Cl)cc1 ZINC000013553499 561718445 /nfs/dbraw/zinc/71/84/45/561718445.db2.gz HLZIBEFSFJTJJG-HXUWFJFHSA-N -2 0 504.366 5.242 1 0 KKAFRL COc1ccc(CCCCCCOc2ccc(C[C@@H](O)c3cccc(C(=O)[O-])c3)nc2/C=C/C(=O)[O-])cc1 ZINC000013833518 561733874 /nfs/dbraw/zinc/73/38/74/561733874.db2.gz ULDKFHAEAGUNAW-NBSJPRBISA-N -2 0 519.594 5.344 1 0 KKAFRL C[C@@H](NC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1 ZINC000026149748 561767532 /nfs/dbraw/zinc/76/75/32/561767532.db2.gz NBRLADMQSZWKGO-CNDZOEFASA-N -2 0 546.422 6.196 1 0 KKAFRL CC[C@H](c1cc(Br)c([O-])c(Br)c1)[C@H](CC)c1cc(Br)c([O-])c(Br)c1 ZINC000025965690 561763103 /nfs/dbraw/zinc/76/31/03/561763103.db2.gz DQKVXTQTHINZKZ-VXGBXAGGSA-N -2 0 585.956 7.835 1 0 KKAFRL CS(=O)(=O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 ZINC000025990527 561764739 /nfs/dbraw/zinc/76/47/39/561764739.db2.gz XTVJCIYMMNRSNG-UHFFFAOYSA-N -2 0 672.639 5.576 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(c2nc3ccccc3s2)n2nnc3ccccc32)cc1 ZINC000025993069 561764819 /nfs/dbraw/zinc/76/48/19/561764819.db2.gz GHQSTVDLTPVSRM-UHFFFAOYSA-N -4 0 706.551 6.724 1 0 KKAFRL C[C@H](NC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1 ZINC000026145475 561767116 /nfs/dbraw/zinc/76/71/16/561767116.db2.gz NBRLADMQSZWKGO-SAWYMBPVSA-N -2 0 546.422 6.196 1 0 KKAFRL CC(C)c1nc2c(c(-c3ccc(F)cc3)c1CO[P@](=O)([O-])C[C@H](O)CC(=O)[O-])CCCc1ccccc1-2 ZINC000026718860 561814759 /nfs/dbraw/zinc/81/47/59/561814759.db2.gz MZCZXPHMOGJQBJ-OAQYLSRUSA-N -2 0 527.529 5.704 1 0 in-vitro KKAFRL CC(C)(CC(=O)[O-])CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C ZINC000026834680 561823803 /nfs/dbraw/zinc/82/38/03/561823803.db2.gz WJGLDKHFNURFAW-RKYJYMAMSA-N -2 0 600.881 8.755 1 0 KKAFRL COc1ccc(CCCCCCCCOc2ccc(C[S@](=O)Cc3cccc(C(=O)[O-])c3)nc2/C=C/C(=O)[O-])cc1 ZINC000026994224 561832916 /nfs/dbraw/zinc/83/29/16/561832916.db2.gz JXYQZDHNEDWVDH-AWUOTSEWSA-N -2 0 579.715 6.297 1 0 KKAFRL CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C(C(=O)[O-])=C(C(=O)[O-])N1Cc1cccc(Cl)c1Cl ZINC000027078731 561834666 /nfs/dbraw/zinc/83/46/66/561834666.db2.gz SBPRAASUBVBZQV-LJQANCHMSA-N -2 0 538.811 5.895 1 0 KKAFRL CC(=O)N[C@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(=O)[O-] ZINC000027100744 561838741 /nfs/dbraw/zinc/83/87/41/561838741.db2.gz URRKGBLRIVECAH-JGCGQSQUSA-N -3 0 719.747 5.551 1 0 KKAFRL O=C([O-])c1ccccc1-c1ccc(CSc2nc(Cc3ccccc3)n(Cc3ccc(-c4ccccc4C(=O)[O-])cc3)n2)cc1 ZINC000027204266 561845521 /nfs/dbraw/zinc/84/55/21/561845521.db2.gz IYLBFEYEBBUUTN-UHFFFAOYSA-N -2 0 611.723 7.940 1 0 KKAFRL C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)Cc1ccc2ccccc2c1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000027415742 561857046 /nfs/dbraw/zinc/85/70/46/561857046.db2.gz XUBKOYZKDGNWKT-MMTVBGGISA-N -2 0 682.592 5.451 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(COc2ccccc2OCc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)cc1 ZINC000027521446 561864022 /nfs/dbraw/zinc/86/40/22/561864022.db2.gz HIVGGGVVHSLAJP-UHFFFAOYSA-N -4 0 550.334 5.299 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(COc2cccc(OCc3ccc(C(F)(F)P(=O)([O-])[O-])cc3)c2)cc1 ZINC000027523039 561864739 /nfs/dbraw/zinc/86/47/39/561864739.db2.gz SOHGLUNYGSGUIP-UHFFFAOYSA-N -4 0 550.334 5.299 1 0 KKAFRL O=C([O-])c1ccc2ccc(/C=C/c3cc(O)cc(/C=C/c4ccc5ccc(C(=O)[O-])c(O)c5n4)c3)nc2c1O ZINC000027524234 561865553 /nfs/dbraw/zinc/86/55/53/561865553.db2.gz OATRQTNJVGIPHU-FACPPWRESA-N -2 0 520.497 5.637 1 0 KKAFRL CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1C[C@H](C(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)C[C@@]1(CC(=O)[O-])C(=O)[O-] ZINC000028005004 561895329 /nfs/dbraw/zinc/89/53/29/561895329.db2.gz RTQOTLXSWFFPLS-RRYVTPFOSA-N -2 0 706.836 8.021 1 0 KKAFRL CC(C)Cc1ccc([C@@](C)(CCCCC(=O)CCCC[C@](C)(C(=O)[O-])c2ccc(CC(C)C)cc2)C(=O)[O-])cc1 ZINC000028456767 561923928 /nfs/dbraw/zinc/92/39/28/561923928.db2.gz WJDKTFQIPMJCGR-HJWAMQHWSA-N -2 0 550.780 8.158 1 0 KKAFRL CC(C)(C)c1ccc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C(C)(C)C)c1OC[C@H](O)CN(CC(=O)[O-])CC(=O)[O-] ZINC000028635702 561941129 /nfs/dbraw/zinc/94/11/29/561941129.db2.gz XKWSVDBYEJJHPM-HSZRJFAPSA-N -2 0 706.024 8.414 1 0 KKAFRL O=C([O-])COc1c(Br)c(-c2cccc(NCC3CCN(C(=O)Nc4ccccc4Cl)CC3)c2)sc1C(=O)[O-] ZINC000028711564 561952085 /nfs/dbraw/zinc/95/20/85/561952085.db2.gz KREWQXMKBWYIBM-UHFFFAOYSA-N -2 0 622.925 6.349 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H]2Cc3ccccc3CCN2C(=O)c2cc3nc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000028757209 561956719 /nfs/dbraw/zinc/95/67/19/561956719.db2.gz FXRDZPXWVAOCCW-IZBKOMFZSA-N -2 0 689.769 5.154 1 0 KKAFRL CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000028761348 561958111 /nfs/dbraw/zinc/95/81/11/561958111.db2.gz MWZGFNQPOBKFOJ-YTCPBCGMSA-N -2 0 594.645 5.226 1 0 KKAFRL CC(C)c1c(S(=O)(=O)[N-]c2cccc(O)c2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000029037720 561988680 /nfs/dbraw/zinc/98/86/80/561988680.db2.gz LAGMRFZEFTXAGD-KAYWLYCHSA-N -2 0 628.694 5.707 1 0 KKAFRL CC(C)c1c(S(=O)(=O)[N-]c2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000029037744 561988732 /nfs/dbraw/zinc/98/87/32/561988732.db2.gz HLYOYBVEFIOLMM-KAYWLYCHSA-N -2 0 594.705 5.862 1 0 KKAFRL C[C@H]([C@@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@H]1C(=O)[O-] ZINC000029248113 562010884 /nfs/dbraw/zinc/01/08/84/562010884.db2.gz CXDSZFRIMJUZKT-SQEVKNNPSA-N -3 0 708.676 5.048 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2ccc(OCCOc3ccc(/C(=C\CCCCC(=O)[O-])c4cccnc4)cc3)cc2)O[C@@H]1c1ccccc1O ZINC000029392859 562017782 /nfs/dbraw/zinc/01/77/82/562017782.db2.gz XLOJERAZKPXCAW-AUTNGVDOSA-N -2 0 707.820 8.536 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2cccc(COc3ccc(/C(=C\CCCCC(=O)[O-])c4cccnc4)cc3)c2)O[C@@H]1c1ccccc1O ZINC000029393165 562017965 /nfs/dbraw/zinc/01/79/65/562017965.db2.gz ONMMXKXXAUYKAY-MQVAFMCZSA-N -2 0 677.794 8.657 1 0 KKAFRL O=C([O-])CCNC(=O)[C@H](Cc1ccc(-c2nccs2)cc1)C[C@@H](Cc1ccc(-c2nccs2)cc1)C(=O)[O-] ZINC000029410073 562021500 /nfs/dbraw/zinc/02/15/00/562021500.db2.gz IWPUQZBZQQVKRL-DHIUTWEWSA-N -2 0 549.674 5.017 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6ccccc6C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000042803903 562088470 /nfs/dbraw/zinc/08/84/70/562088470.db2.gz KYMKGVZEPKQMPS-RDDJMYFXSA-N -2 0 590.845 9.156 1 0 KKAFRL CC(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000042804677 562088949 /nfs/dbraw/zinc/08/89/49/562088949.db2.gz CLSGALVBCPGUPI-QGCYDVEPSA-N -2 0 562.791 6.015 1 0 KKAFRL O=C(c1c(-c2ccc(O)cc2)oc2c1c([O-])cc1c2C(=O)C[C@@H](c2ccc(O)cc2)O1)c1ccc(O)cc1[O-] ZINC000085762853 560066831 /nfs/dbraw/zinc/06/68/31/560066831.db2.gz VYUVLJWXZLJZFE-QHCPKHFHSA-N -2 0 524.481 5.565 1 0 biogenic,in-vitro KKAFRL O=C([O-])c1cc(/C=C/c2ccc(/C=C/c3cc(C(=O)[O-])c(O)c(-c4ccco4)c3)cc2)cc(-c2ccco2)c1O ZINC000044358761 562655391 /nfs/dbraw/zinc/65/53/91/562655391.db2.gz AORZNOBBYQUISM-WGDLNXRISA-N -2 0 534.520 7.355 1 0 KKAFRL CCCCn1ccc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc21 ZINC000049599955 562665006 /nfs/dbraw/zinc/66/50/06/562665006.db2.gz INOISBVWZZMOQX-KJAVYUGBSA-N -2 0 718.851 6.764 1 0 KKAFRL CCCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049679003 562668728 /nfs/dbraw/zinc/66/87/28/562668728.db2.gz XHJCNCYKISVRJE-UHFFFAOYSA-N -2 0 595.501 6.142 1 0 KKAFRL CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)[O-])c2)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049679950 562669064 /nfs/dbraw/zinc/66/90/64/562669064.db2.gz ZWZLMGICNGKAAR-UHFFFAOYSA-N -2 0 557.839 5.617 1 0 KKAFRL C[C@@H](NC(=O)[C@@](C)(Cc1cn(C(=O)c2ccccc2COP(=O)([O-])[O-])c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1 ZINC000049853569 562688987 /nfs/dbraw/zinc/68/89/87/562688987.db2.gz VWOOPIQBVBCTNY-GWEXNCIJSA-N -2 0 709.692 6.790 1 0 KKAFRL CC(C)C(C)(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000049898384 562692523 /nfs/dbraw/zinc/69/25/23/562692523.db2.gz OMVMXVQXKFNILT-SSTUUGERSA-N -3 0 716.978 6.164 1 0 KKAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(OC(=O)c3ccc(C(=O)[O-])cc3C(=O)[O-])c(C)c(C)c2O1 ZINC000064436899 562705202 /nfs/dbraw/zinc/70/52/02/562705202.db2.gz CVWIAUQETUSHNG-NEDVUTBDSA-N -2 0 616.795 9.511 1 0 KKAFRL C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](C)[C@@H](C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000071315938 562717752 /nfs/dbraw/zinc/71/77/52/562717752.db2.gz VQXOENUGRZAGGX-RBXGHZQFSA-N -2 0 504.708 6.415 1 0 KKAFRL CCc1oc2cc([O-])c(Br)cc2c1C(=O)c1cc(Br)c([O-])c(Br)c1 ZINC000071318761 562718648 /nfs/dbraw/zinc/71/86/48/562718648.db2.gz PWXOHBHYWAQZIE-UHFFFAOYSA-N -2 0 518.983 5.925 1 0 KKAFRL C/C(=C\Cc1c(C)c(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-])CCC[C@@H](C)CCC[C@H](C)CCCC(C)C ZINC000072266938 562733051 /nfs/dbraw/zinc/73/30/51/562733051.db2.gz GWPPODHQIFSQLZ-KSVLJPARSA-N -4 0 612.681 9.019 1 0 in-man KKAFRL O=C([O-])Cc1ccc(Oc2ccc(C(=O)NC3CCC3)cc2[N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000073258503 562737108 /nfs/dbraw/zinc/73/71/08/562737108.db2.gz YGOCLTXYZSTXHU-UHFFFAOYSA-N -2 0 583.877 6.149 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2F)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073280748 562737448 /nfs/dbraw/zinc/73/74/48/562737448.db2.gz FQUHAMWNANFROK-UHFFFAOYSA-N -2 0 569.438 5.883 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2ccc3c(c2)OC[C@@H]3CC(=O)[O-])c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073390232 562738567 /nfs/dbraw/zinc/73/85/67/562738567.db2.gz VAKABXSYVOUWBA-KRWDZBQOSA-N -2 0 593.485 6.067 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2ccc3c(CC(=O)[O-])c[nH]c3c2)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000082155092 562740451 /nfs/dbraw/zinc/74/04/51/562740451.db2.gz ZFLFAKSJIZMXBZ-UHFFFAOYSA-N -2 0 590.485 6.225 1 0 KKAFRL CCc1nc(-c2ccc(Oc3ccc(CC(=O)[O-])cc3OC)c([N-]S(=O)(=O)c3ccc(Cl)cc3Cl)c2)n[nH]1 ZINC000082155971 562740629 /nfs/dbraw/zinc/74/06/29/562740629.db2.gz OBEFYKNEADTVKA-UHFFFAOYSA-N -2 0 577.446 5.570 1 0 KKAFRL CCCc1nc(-c2ccc(Oc3ccc(CC(=O)[O-])cc3OC)c([N-]S(=O)(=O)c3ccc(Cl)cc3Cl)c2)n[nH]1 ZINC000082155976 562740631 /nfs/dbraw/zinc/74/06/31/562740631.db2.gz CUSNOTROPDHABX-UHFFFAOYSA-N -2 0 591.473 5.960 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000082158483 562741119 /nfs/dbraw/zinc/74/11/19/562741119.db2.gz TXUOHRIWXDQNGI-UHFFFAOYSA-N -2 0 547.029 5.099 1 0 KKAFRL COc1ccc(-c2oc3c(Cc4c([O-])c(OC)c(O)c5c(=O)c(OC)c(-c6ccc(OC)cc6)oc45)c(=O)c(OC)c([O-])c-3c(O)c2OC)cc1 ZINC000082158484 562741134 /nfs/dbraw/zinc/74/11/34/562741134.db2.gz PCEQWQQXZCRNCK-UHFFFAOYSA-N -2 0 700.649 5.698 1 0 KKAFRL O=C([O-])CCC/C=C/[C@H](c1ccccc1)c1c(O)c([C@H](/C=C/c2ccccc2)CCCC(=O)[O-])c(O)c2c1O[C@H](c1ccccc1)CC2=O ZINC000082164680 562741206 /nfs/dbraw/zinc/74/12/06/562741206.db2.gz HAZLNOUWLROAAU-RMALHMDASA-N -2 0 660.763 8.799 1 0 in-vitro KKAFRL O=C([O-])Cc1cc(Cl)c(Oc2ccc(C(=O)NC3CCC3)cc2[N-]S(=O)(=O)c2ccc(OC(F)(F)F)cc2Cl)cc1F ZINC000082178585 562741754 /nfs/dbraw/zinc/74/17/54/562741754.db2.gz KDAJEVLUTHBUOM-UHFFFAOYSA-N -2 0 651.418 6.534 1 0 KKAFRL C[C@@H]1CC[C@]2(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000084614722 562744410 /nfs/dbraw/zinc/74/44/10/562744410.db2.gz SOTWOXYDXFXGSR-BTXIHYSISA-N -2 0 585.826 6.439 1 0 KKAFRL O=C(Nc1cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)c1)c1cccc(Cl)c1 ZINC000095539524 562755103 /nfs/dbraw/zinc/75/51/03/562755103.db2.gz OIXHRRSKCGRQCL-UHFFFAOYSA-N -2 0 730.176 6.897 1 0 KKAFRL O=C(Nc1cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)c1)c1ccc(Cl)cc1 ZINC000095539554 562755141 /nfs/dbraw/zinc/75/51/41/562755141.db2.gz DXAATECSMMLSOI-UHFFFAOYSA-N -2 0 730.176 6.897 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095541841 562756368 /nfs/dbraw/zinc/75/63/68/562756368.db2.gz MKFFMCQAFDKOJG-MXQQJCOMSA-N -2 0 757.928 7.333 1 0 KKAFRL CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@@H](S(=O)(=O)[O-])[C@@H]2C3=O ZINC000095564124 562764196 /nfs/dbraw/zinc/76/41/96/562764196.db2.gz VYZBIJXUFDJCGJ-GSFZQXJCSA-N -2 0 710.842 6.186 1 0 KKAFRL CC(C)CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCc2ccccc2)[C@@](O)(CC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 ZINC000095595696 562776778 /nfs/dbraw/zinc/77/67/78/562776778.db2.gz OWDUGWQMXYVVPH-NLLVJBMUSA-N -3 0 667.796 5.229 1 0 KKAFRL O=C(Nc1cccc2cc(S(=O)(=O)[O-])ccc21)c1cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)c1 ZINC000095608009 562783293 /nfs/dbraw/zinc/78/32/93/562783293.db2.gz ZPEKAAMNUZIGFQ-UHFFFAOYSA-N -3 0 825.855 6.643 1 0 KKAFRL CC(C)CCOc1c2cccc1Cc1cc(CCCOP(=O)([O-])[O-])cc(c1O)Cc1cccc(c1OCCC(C)C)Cc1cc(CCCOP(=O)([O-])[O-])cc(c1O)C2 ZINC000095613060 562786038 /nfs/dbraw/zinc/78/60/38/562786038.db2.gz NOXLDPMWSQCGFB-UHFFFAOYSA-N -4 0 840.884 8.708 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](Cc2ccccc2Cl)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095614274 562786518 /nfs/dbraw/zinc/78/65/18/562786518.db2.gz SDPWFVFEJJRZQI-XGPUXZPRSA-N -2 0 786.325 7.258 1 0 KKAFRL CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@@H](O)[C@]2(O)C3=O ZINC000096903673 562797991 /nfs/dbraw/zinc/79/79/91/562797991.db2.gz DDHIBLNIKXAEPQ-VGEKEGQLSA-N -2 0 662.776 5.405 1 0 KKAFRL O=c1cc(C(CC2CC2)CC2CC2)oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c2ccccn2)c1)C1CC1 ZINC000100044651 562806369 /nfs/dbraw/zinc/80/63/69/562806369.db2.gz JTRAHTOCFOHECC-HHHXNRCGSA-N -2 0 520.651 5.767 1 0 KKAFRL O=c1cc(C(CC2CC2)CC2CC2)oc([O-])c1[C@H](c1cccc(NS(=O)(=O)c2ccccc2)c1)C1CC1 ZINC000101258654 562810082 /nfs/dbraw/zinc/81/00/82/562810082.db2.gz VFFLYJLYWKMAOD-NDEPHWFRSA-N -2 0 519.663 6.372 1 0 KKAFRL COc1ccc([N-]C(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)[N-]c3ccc(OC)cc3)n2)cc1 ZINC000103291091 562824218 /nfs/dbraw/zinc/82/42/18/562824218.db2.gz UOHZOTLWBNNGCZ-UHFFFAOYSA-N -2 0 580.786 6.919 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000103295021 562824453 /nfs/dbraw/zinc/82/44/53/562824453.db2.gz BOBKRMCZDBZVBN-KYGGLHOJSA-N -2 0 585.826 6.583 1 0 KKAFRL Cc1c(CCCC(=O)[O-])c2cccc(/C=C/c3ccc(OCCCCc4c(F)cc(F)c(F)c4F)cc3)c2n1CC(=O)[O-] ZINC000114185859 562827940 /nfs/dbraw/zinc/82/79/40/562827940.db2.gz ANIDECMVXLMTSQ-SDNWHVSQSA-N -2 0 597.605 7.570 1 0 KKAFRL C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@@H](C=C(c4cccc5cc(S(=O)(=O)[O-])ccc54)c4cccc5cc(S(=O)(=O)[O-])ccc54)CC[C@]3(C)[C@H]1CC2 ZINC000150519398 562843472 /nfs/dbraw/zinc/84/34/72/562843472.db2.gz WOLMSEBXGFMHAO-RHWVXXCSSA-N -2 0 698.947 9.967 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C=C(c5cccc6cc(S(=O)(=O)[O-])ccc65)c5cccc6cc(S(=O)(=O)[O-])ccc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150519349 562843473 /nfs/dbraw/zinc/84/34/73/562843473.db2.gz YQMICINKOUDQLL-AOGOKGHESA-N -2 0 811.163 12.656 1 0 KKAFRL O=C([O-])CCCCCN(CCCC1CCCCC1)S(=O)(=O)/C=C/c1ccc(NC(=O)[C@H]2CC[C@H](C(C(=O)[O-])C(=O)[O-])CC2)cc1 ZINC000150538684 562844073 /nfs/dbraw/zinc/84/40/73/562844073.db2.gz GCYPWUBBUANHMX-IQELZUOLSA-N -3 0 648.819 5.825 1 0 KKAFRL O=C(NC(=O)N(SN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1c(F)cccc1F ZINC000150584600 562845756 /nfs/dbraw/zinc/84/57/56/562845756.db2.gz LLNNWKXKDNCWAP-UHFFFAOYSA-N -2 0 651.425 7.526 1 0 KKAFRL 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)OC)O2)O[C@H]1/C=C/C(C)=C/C(=O)[O-] ZINC000169291412 562851924 /nfs/dbraw/zinc/85/19/24/562851924.db2.gz FYVPTZVSNWAOJK-LSJFOBATSA-N -2 0 674.828 6.220 1 0 KKAFRL CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000169297893 562852628 /nfs/dbraw/zinc/85/26/28/562852628.db2.gz WBHAMVHLRVKJRH-UDJIZGSHSA-N -3 0 674.897 5.138 1 0 KKAFRL COc1cc(C(c2c([O-])c3cc(Cl)ccc3oc2=O)c2c([O-])c3cc(Cl)ccc3oc2=O)cc(OC)c1OC ZINC000169341253 562860813 /nfs/dbraw/zinc/86/08/13/562860813.db2.gz DHIXPFVCHDROHG-UHFFFAOYSA-N -2 0 571.365 5.823 1 0 KKAFRL O=C([O-])c1cccc(Cn2ccc3cc(-c4ccc5ccn(Cc6cccc(C(=O)[O-])c6)c5c4)ccc32)c1 ZINC000169348516 562862283 /nfs/dbraw/zinc/86/22/83/562862283.db2.gz MGHLKJRPDQKPOI-UHFFFAOYSA-N -2 0 500.554 6.756 1 0 KKAFRL 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)CCC(=O)[O-])O2)O[C@H]1/C=C/C(C)=C/C(=O)[O-] ZINC000169362836 562864288 /nfs/dbraw/zinc/86/42/88/562864288.db2.gz WSUXQDZOWKEYKK-IUMVRLRASA-N -3 0 662.817 6.355 1 0 KKAFRL O=C([O-])CCCN1C[C@H](C(=O)[N-]S(=O)(=O)c2ccccc2)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000197369248 562872608 /nfs/dbraw/zinc/87/26/08/562872608.db2.gz LONMDBXVFTVIML-JGCGQSQUSA-N -2 0 671.772 5.278 1 0 KKAFRL C[C@H]([C@@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)C[C@H](CC(=O)[O-])C(=O)[O-] ZINC000199257492 562872925 /nfs/dbraw/zinc/87/29/25/562872925.db2.gz FGBJHPNBIPVZKR-UDECZERGSA-N -2 0 634.685 6.880 1 0 KKAFRL C[C@H]([C@H](C/C=C/c1ccc2ccccc2c1)c1ccc(Cl)cc1)N(Cc1ccc2ccccc2c1)C(=O)C[C@H](CC(=O)[O-])C(=O)[O-] ZINC000199738625 562873091 /nfs/dbraw/zinc/87/30/91/562873091.db2.gz MJKVUARLHSYAFA-RWVBOMECSA-N -2 0 634.172 8.816 1 0 KKAFRL COc1ccc(NC(=O)c2nc(-c3cccc4ccccc43)sc2Cc2ccc(OP(=O)([O-])[O-])cc2)cc1 ZINC000230816572 562881163 /nfs/dbraw/zinc/88/11/63/562881163.db2.gz KHXRAQQMWIFUMD-UHFFFAOYSA-N -2 0 546.541 6.287 1 0 KKAFRL O=C([O-])CCC/C=C/[C@H](c1ccccc1)c1c(O)c([C@H](/C=C/c2ccccc2)CCCC(=O)[O-])c(O)c2c1O[C@@H](c1ccccc1)CC2=O ZINC000238764956 562881220 /nfs/dbraw/zinc/88/12/20/562881220.db2.gz HAZLNOUWLROAAU-IRUQHHEPSA-N -2 0 660.763 8.799 1 0 in-vitro KKAFRL CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)[O-])cc2Cl)c([N-]S(=O)(=O)c2ccc(C3(O)CC3)cc2Cl)c1 ZINC000299853619 562891170 /nfs/dbraw/zinc/89/11/70/562891170.db2.gz NBKJFYDDZXLIQP-UHFFFAOYSA-N -2 0 625.502 5.862 1 0 KKAFRL O=C([O-])c1cc(-c2ccc(C(=S)NCc3ccc(-c4ccc(C(=O)[O-])o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 ZINC000299863699 562893924 /nfs/dbraw/zinc/89/39/24/562893924.db2.gz POUUEODRHCAGGO-UHFFFAOYSA-N -2 0 626.905 7.621 1 0 KKAFRL O=C([O-])c1cc(-c2ccc(CNC(=S)c3ccc(-c4nn[nH]n4)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 ZINC000299866498 562894671 /nfs/dbraw/zinc/89/46/71/562894671.db2.gz VYNWLYGZBSRGNF-UHFFFAOYSA-N -2 0 550.431 5.190 1 0 KKAFRL O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccc(-c2cn(Cc3ccccc3)nn2)cc1[O-])c1ccc(-c2cn(Cc3ccccc3)nn2)cc1[O-] ZINC000299868543 562895113 /nfs/dbraw/zinc/89/51/13/562895113.db2.gz RRWPVUIMNIGLRK-UHFFFAOYSA-N -2 0 824.512 8.906 1 0 KKAFRL CO[C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/CC/C(C)=C/C(N)=O)[C@H]1O[C@]2(C[C@H](O)[C@H](C)[C@H](C/C=C/c3coc(C)n3)O2)C(C)(C)[C@H]1OP(=O)([O-])[O-] ZINC000377812856 562896047 /nfs/dbraw/zinc/89/60/47/562896047.db2.gz GNMWTNFLWQSTKW-NULOEKPDSA-N -2 0 782.909 5.275 1 0 KKAFRL COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@H]21)[C@@H]1[C@H]3[C@@H](OC(=O)CCC(=O)[O-])CC[C@@H]1OC(=O)CCC(=O)[O-] ZINC000473247515 562904973 /nfs/dbraw/zinc/90/49/73/562904973.db2.gz DVFZQXUDCNHQJG-CWJNHHCWSA-N -2 0 630.775 5.564 1 0 KKAFRL COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccccc3)C(=O)c3cc(C(F)(F)F)c(O)cc3O)cc2)cc1 ZINC000653756242 562911010 /nfs/dbraw/zinc/91/10/10/562911010.db2.gz VRIUJSRPMPNMSV-UHFFFAOYSA-N -2 0 564.560 6.244 1 0 KKAFRL C=CC1=C(C)C2=N[C@H]1CC1=N[C@@H](Cc3[nH]c(c(CCC(=O)[O-])c3C)C[C@@H]3N=C(C2)C(C)=C3CCC(=O)[O-])C(CCC(=O)[O-])=C1C ZINC000032787243 571744354 /nfs/dbraw/zinc/74/43/54/571744354.db2.gz QTGZHJUSEYHULR-CHQNGUEUSA-N -3 0 614.743 5.554 1 0 endogenous,in-man KKAFRL 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 ZINC000100777810 571825583 /nfs/dbraw/zinc/82/55/83/571825583.db2.gz IDGXIXSKISLYAC-GMLNBFQPSA-N -2 0 502.692 5.269 1 0 endogenous,in-man KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6ccc(C(=O)[O-])cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000042835053 581093126 /nfs/dbraw/zinc/09/31/26/581093126.db2.gz QXSWUKPNTZLCHU-RDDJMYFXSA-N -2 0 590.845 9.156 1 0 KKAFRL CCCCCC=C(c1cc(Br)c(O)c(C(=O)[O-])c1)c1cc(Br)c(O)c(C(=O)[O-])c1 ZINC000001626566 561677805 /nfs/dbraw/zinc/67/78/05/561677805.db2.gz MCXIPAVCAQQJAJ-UHFFFAOYSA-N -2 0 528.193 6.031 1 0 KKAFRL O=C([O-])COc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C(=O)[O-])c2c1 ZINC000003925296 561686423 /nfs/dbraw/zinc/68/64/23/561686423.db2.gz ISZHARSXKHHLKL-SANMLTNESA-N -2 0 570.602 5.172 1 0 KKAFRL CCCCc1nc(Cl)c(CCC(=O)[O-])n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)[O-])cc1 ZINC000003930384 561687243 /nfs/dbraw/zinc/68/72/43/561687243.db2.gz YLVSNFLPIJCHQR-SANMLTNESA-N -2 0 577.081 5.867 1 0 KKAFRL COc1ccc(CCCCCCCCOc2ccc(C[S@](=O)c3cccc(C(=O)[O-])c3)nc2C=CC(=O)[O-])cc1 ZINC000003930245 561687248 /nfs/dbraw/zinc/68/72/48/561687248.db2.gz HSUHPIDTBSIZDY-NTUCYIKDSA-N -2 0 565.688 6.156 1 0 KKAFRL COc1ccc(CCCCCCCCOc2ccc(CSCc3cccc(C(=O)[O-])c3)nc2/C=C/C(=O)[O-])cc1 ZINC000003932028 561687665 /nfs/dbraw/zinc/68/76/65/561687665.db2.gz QQUXZUFSDIOIFJ-HTXNQAPBSA-N -2 0 563.716 7.282 1 0 KKAFRL CCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@H]1C(=O)N(CCCC)Cc1ccc(Oc2ccccc2)cc1 ZINC000004217707 561694561 /nfs/dbraw/zinc/69/45/61/561694561.db2.gz GNPHAOQLHRZODS-ZQWQDMLBSA-N -2 0 706.836 7.876 1 0 in-vitro KKAFRL O=C([O-])c1cc(NC(=O)c2cc(-c3ccc4ccccc4c3)[nH]c2CC2CCCCCC2)cc(C(=O)[O-])c1 ZINC000013674664 561723931 /nfs/dbraw/zinc/72/39/31/561723931.db2.gz ZHAOOFZADLADEF-UHFFFAOYSA-N -2 0 510.590 6.997 1 0 KKAFRL CC(C)C[C@H](c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000014943453 561741736 /nfs/dbraw/zinc/74/17/36/561741736.db2.gz NFHZJXYEEPTVBN-RUZDIDTESA-N -2 0 546.689 6.531 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(C[C@](Cc2ccc(-c3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000014953448 561746670 /nfs/dbraw/zinc/74/66/70/561746670.db2.gz UTZGYWMRZLQRNA-MGBGTMOVSA-N -2 0 595.586 7.554 1 0 KKAFRL CC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(=O)[O-] ZINC000024633064 561762312 /nfs/dbraw/zinc/76/23/12/561762312.db2.gz URRKGBLRIVECAH-YTTGMZPUSA-N -3 0 719.747 5.551 1 0 in-vitro KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(C[C@](CCCc2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025992187 561764807 /nfs/dbraw/zinc/76/48/07/561764807.db2.gz DIGCHRPBTQFUGF-GDLZYMKVSA-N -2 0 547.542 6.668 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(C[C@](Cc2ccc(Br)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025996686 561765076 /nfs/dbraw/zinc/76/50/76/561765076.db2.gz VVHNEMAMQJWZGQ-MHZLTWQESA-N -2 0 598.384 6.650 1 0 KKAFRL CC(C)(C)OC(=O)N[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H]1CSc2ccccc2N(CCCC2CCCCC2)C1=O ZINC000026259747 561775336 /nfs/dbraw/zinc/77/53/36/561775336.db2.gz RVZHXPNDDJEABB-CLJLJLNGSA-N -2 0 661.758 5.578 1 0 KKAFRL O=C([O-])c1cc(C(F)(F)F)ccc1NC(=O)CCCCC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)[O-] ZINC000026578560 561803552 /nfs/dbraw/zinc/80/35/52/561803552.db2.gz WITPZEVRMWCTET-UHFFFAOYSA-N -2 0 520.382 5.258 1 0 KKAFRL CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[P@](=O)([O-])C[C@H](O)CC(=O)[O-])CCCc1ccccc1-2 ZINC000026671841 561812648 /nfs/dbraw/zinc/81/26/48/561812648.db2.gz PMISYJHQKIFUFF-JXVRESAISA-N -2 0 523.541 6.244 1 0 KKAFRL COc1cccc(/C=C/CCCCOc2ccc(C(=O)c3cccc(C(=O)[O-])c3)cc2CCC(=O)[O-])c1 ZINC000026725301 561815817 /nfs/dbraw/zinc/81/58/17/561815817.db2.gz VZRKUQSIGAVKKF-XBXARRHUSA-N -2 0 502.563 5.904 1 0 KKAFRL CC(C)=CCC[C@H](C)[C@@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C(F)(F)P(=O)([O-])[O-])cc1 ZINC000026726715 561816026 /nfs/dbraw/zinc/81/60/26/561816026.db2.gz WFMLLYPKYILQGR-DLLPINGYSA-N -2 0 643.712 7.280 1 0 KKAFRL CCCc1c(OCCCCCCc2cccc(OCCCC(=O)[O-])c2CCC(=O)[O-])ccc2c1CCCC2=O ZINC000026735810 561817516 /nfs/dbraw/zinc/81/75/16/561817516.db2.gz YUMFYDRUCVKAPN-UHFFFAOYSA-N -2 0 538.681 6.601 1 0 KKAFRL CCCCC/C=C/C/C=C/CCCCCCC=C(c1cccc2cc(S(=O)(=O)[O-])ccc21)c1cccc2cc(S(=O)(=O)[O-])ccc21 ZINC000026753143 561820111 /nfs/dbraw/zinc/82/01/11/561820111.db2.gz HUWPDJJDWCQUEF-AVQMFFATSA-N -2 0 660.898 10.342 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000026834890 561824013 /nfs/dbraw/zinc/82/40/13/561824013.db2.gz JHJJTSWMNRBFGS-KYQVNTFESA-N -2 0 572.827 8.119 1 0 KKAFRL COc1ccc(CCCCCCCCOc2ccc(CSCc3cccc(C(=O)[O-])c3)nc2CCC(=O)[O-])cc1 ZINC000026986309 561831963 /nfs/dbraw/zinc/83/19/63/561831963.db2.gz VTDWCJMFUAYBML-UHFFFAOYSA-N -2 0 565.732 7.201 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccccc2)cc(C(=O)[O-])c1 ZINC000027435178 561859995 /nfs/dbraw/zinc/85/99/95/561859995.db2.gz NXLOLLIJVLONMK-PIIQRYPBSA-N -2 0 737.853 6.735 1 0 KKAFRL CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc(C(=O)[O-])cn2)c1 ZINC000027523031 561864733 /nfs/dbraw/zinc/86/47/33/561864733.db2.gz JXVXKIYLTSMUSV-OXIVNLASSA-N -2 0 545.701 6.840 1 0 KKAFRL CC(C)CCCCN(CCCCCC(=O)[O-])S(=O)(=O)/C=C/c1ccc(NC(=O)[C@H]2CC=C(C(C(=O)[O-])C(=O)[O-])CC2)cc1 ZINC000027548456 561867516 /nfs/dbraw/zinc/86/75/16/561867516.db2.gz WBTQYTFVXBAKPZ-MONSYSNTSA-N -3 0 620.765 5.211 1 0 KKAFRL CCCCc1nnc(SCc2cccc(C(=O)[O-])c2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1 ZINC000027706691 561878943 /nfs/dbraw/zinc/87/89/43/561878943.db2.gz ZEWYRKQVLOPFOM-UHFFFAOYSA-N -2 0 544.633 5.610 1 0 KKAFRL O=C([O-])c1ccccc1[C@@H](c1cc(Br)c([O-])c(Br)c1)c1ccc(Br)c([O-])c1Br ZINC000028008264 561895941 /nfs/dbraw/zinc/89/59/41/561895941.db2.gz UEWLSRJNAUUMPJ-MRXNPFEDSA-N -3 0 635.928 7.026 1 0 KKAFRL CCCCC/C=C/C/C=C\C=C\C=C\[C@@H](Sc1ccc2c(=O)cc(C(=O)[O-])oc2c1)[C@H](O)CCCC(=O)[O-] ZINC000028244671 561910710 /nfs/dbraw/zinc/91/07/10/561910710.db2.gz HSUDRNXLIMNVIJ-FLHALIOTSA-N -2 0 540.678 6.763 1 0 KKAFRL CC(C)Cc1ccc([C@@](C)(CCCCC(=O)CCCC[C@@](C)(C(=O)[O-])c2ccc(CC(C)C)cc2)C(=O)[O-])cc1 ZINC000028456764 561923949 /nfs/dbraw/zinc/92/39/49/561923949.db2.gz WJDKTFQIPMJCGR-VSJLXWSYSA-N -2 0 550.780 8.158 1 0 KKAFRL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C(F)(F)P(=O)([O-])[O-])c(Br)c2)cc1 ZINC000028527620 561932580 /nfs/dbraw/zinc/93/25/80/561932580.db2.gz VYKLYBIUABMCLF-UHFFFAOYSA-N -3 0 704.464 5.049 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000028713630 561954124 /nfs/dbraw/zinc/95/41/24/561954124.db2.gz HPTCFCREEHCWMI-GTOFXWBISA-N -2 0 536.775 7.061 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H]2Cc3ccccc3CCCN2C(=O)c2cc3nc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000028756106 561956024 /nfs/dbraw/zinc/95/60/24/561956024.db2.gz GWUWNWCPCJCOPC-PRJZGXDSSA-N -2 0 703.796 5.544 1 0 KKAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[P@@](=O)([O-])O ZINC000028756659 561956410 /nfs/dbraw/zinc/95/64/10/561956410.db2.gz HHELCLHDYXLYEA-JACBCRMKSA-N -2 0 505.592 5.544 1 0 KKAFRL O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028760255 561957858 /nfs/dbraw/zinc/95/78/58/561957858.db2.gz XIYLRLVVCIVYNV-YZRKUJAWSA-N -2 0 644.661 5.129 1 0 KKAFRL CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000028760824 561958024 /nfs/dbraw/zinc/95/80/24/561958024.db2.gz IVJNQRXSUQUWRX-LQVFFPTPSA-N -2 0 594.645 5.226 1 0 KKAFRL O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028761916 561958284 /nfs/dbraw/zinc/95/82/84/561958284.db2.gz WWTBZEKOSBFBEM-PJBCETPJSA-N -2 0 667.699 5.904 1 0 KKAFRL CN1c2ccc([N-]S(=O)(=O)c3ccccc3C(F)(F)F)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C ZINC000028824167 561969163 /nfs/dbraw/zinc/96/91/63/561969163.db2.gz UJXBRDITCXYNQI-UHFFFAOYSA-N -2 0 661.746 8.804 1 0 KKAFRL CC(C)c1c(S(=O)(=O)[N-]c2cccc(C(N)=O)c2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000029037715 561988705 /nfs/dbraw/zinc/98/87/05/561988705.db2.gz ISGYEZYSDGYQME-KAYWLYCHSA-N -2 0 655.720 5.100 1 0 KKAFRL COC(=O)C(C)(C)[C@@H]1CC[C@@]2(C)C3=CC[C@@]4(C(=O)[O-])CCC(C)(C)C[C@H]4[C@]3(C)CC[C@@H]2[C@@]1(C)CC(=O)[O-] ZINC000029041856 561991207 /nfs/dbraw/zinc/99/12/07/561991207.db2.gz CFGMXWNECHFWQA-WIFTXTGDSA-N -2 0 516.719 6.727 1 0 KKAFRL O=C(Nc1cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)c1)c1ccncc1 ZINC000029050038 561994164 /nfs/dbraw/zinc/99/41/64/561994164.db2.gz DMMATGIFURWEBE-UHFFFAOYSA-N -2 0 696.719 5.638 1 0 KKAFRL C[C@H]([C@@H](C/C=C/c1nc2ccccc2o1)c1ccc(Cl)cc1)N(Cc1ccc2ccccc2c1)C(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000029249841 562011134 /nfs/dbraw/zinc/01/11/34/562011134.db2.gz OPDUZLOYSYAFSL-NPGMLMRZSA-N -2 0 625.121 7.804 1 0 KKAFRL O=C([O-])CCCC[C@H](/C=C\Cc1ccc(OCCCCOc2ccccc2)cc1)Sc1ccc(C(=O)[O-])cc1 ZINC000029310889 562012023 /nfs/dbraw/zinc/01/20/23/562012023.db2.gz GVIMCEBGNASKLU-VVGOFYCGSA-N -2 0 548.701 7.527 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](CCCCCOc2cc(C(=O)[O-])ccc2OCCn2ccnc2)O[C@@H]1c1ccccc1O ZINC000029391025 562017434 /nfs/dbraw/zinc/01/74/34/562017434.db2.gz WZHPQSFZCQITRW-ORBNUCGASA-N -2 0 608.688 5.847 1 0 KKAFRL CC(C)(CCCCOc1ccc(/C(=C\CCCCC(=O)[O-])c2cccnc2)cc1)[C@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c2ccccc2O)O1 ZINC000029395499 562018398 /nfs/dbraw/zinc/01/83/98/562018398.db2.gz ITAHOABBCLVCGE-FLJLBPKESA-N -2 0 685.858 8.981 1 0 KKAFRL O=C([O-])CCNC(=O)[C@H](Cc1ccc(Oc2ccccc2)cc1)C[C@@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)[O-] ZINC000029413763 562022354 /nfs/dbraw/zinc/02/23/54/562022354.db2.gz YVVRLTRKUBIADG-KAYWLYCHSA-N -2 0 567.638 6.354 1 0 KKAFRL O=C([O-])CCNC(=O)[C@@H](Cc1ccc(Oc2ccccc2)cc1)C[C@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)[O-] ZINC000029413771 562022386 /nfs/dbraw/zinc/02/23/86/562022386.db2.gz YVVRLTRKUBIADG-SVBPBHIXSA-N -2 0 567.638 6.354 1 0 KKAFRL O=C([O-])CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000029463650 562023513 /nfs/dbraw/zinc/02/35/13/562023513.db2.gz DWDVHKYYBWXMSS-JSOSNVBQSA-N -2 0 535.640 6.104 1 0 KKAFRL CCCCc1nc(-n2cccc2)c(C(=O)[O-])n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)[O-])cc1 ZINC000029470415 562025407 /nfs/dbraw/zinc/02/54/07/562025407.db2.gz GLOSNRHUTKBLFC-MHZLTWQESA-N -2 0 579.657 5.685 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)COCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000029550205 562030801 /nfs/dbraw/zinc/03/08/01/562030801.db2.gz VMILUZTZBYEMRC-VGBCDPHKSA-N -2 0 572.783 6.886 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000032022985 562036852 /nfs/dbraw/zinc/03/68/52/562036852.db2.gz LXIFWYMDNHORHK-ARYYYDKPSA-N -2 0 528.730 6.869 1 0 KKAFRL CC(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000042805770 562089248 /nfs/dbraw/zinc/08/92/48/562089248.db2.gz SRVLQXVRDXLVKM-WPAFHKMSSA-N -2 0 564.807 6.095 1 0 KKAFRL COc1cc(O)c2c(=O)cc(-c3ccc(Oc4c([O-])cc5oc(-c6ccc(O)cc6)cc(=O)c5c4[O-])cc3)oc2c1 ZINC000070454231 560048518 /nfs/dbraw/zinc/04/85/18/560048518.db2.gz YEMFTKDEHYFESW-UHFFFAOYSA-N -2 0 552.491 5.857 1 0 biogenic,in-vitro KKAFRL O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1cc(-c2ccccc2)no1)C[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000043312767 562647606 /nfs/dbraw/zinc/64/76/06/562647606.db2.gz ZPFSKFCSVXPMBD-PFESQZPFSA-N -2 0 711.708 5.784 1 0 in-vitro KKAFRL CC1(C)[C@@H]2CCC3=C(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]34C)[C@@]2(C)CC[C@@H]1OC(=O)CCC(=O)[O-] ZINC000044305352 562653425 /nfs/dbraw/zinc/65/34/25/562653425.db2.gz VTAFXQYPMVMMQD-BGJXVSPYSA-N -2 0 556.784 7.793 1 0 KKAFRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)COCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000044307580 562654049 /nfs/dbraw/zinc/65/40/49/562654049.db2.gz NMOQMDYIPHDFRZ-NLNDANQGSA-N -2 0 572.783 6.742 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](OC(=O)c6ccc(O)cc6)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1 ZINC000044359173 562655412 /nfs/dbraw/zinc/65/54/12/562655412.db2.gz LWRHKINOBJNENZ-MZCCJTIUSA-N -2 0 576.818 8.804 1 0 KKAFRL CCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049679651 562668986 /nfs/dbraw/zinc/66/89/86/562668986.db2.gz MZRFGQBGOKJKQT-UHFFFAOYSA-N -2 0 567.447 5.362 1 0 KKAFRL O=C([O-])c1cc(C(=O)[O-])c(C(=O)N(Cc2cccc(OC3CCOCC3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)[O-] ZINC000049757396 562676002 /nfs/dbraw/zinc/67/60/02/562676002.db2.gz BJLAFTFSXSLJSZ-NDEPHWFRSA-N -3 0 573.598 5.059 1 0 KKAFRL CC(C)CCOc1c2cccc1Cc1cc(CCC(=O)[O-])cc(c1O)Cc1cccc(c1OCCC(C)C)Cc1cc(CCC(=O)[O-])cc(c1O)C2 ZINC000049781893 562683082 /nfs/dbraw/zinc/68/30/82/562683082.db2.gz SRAMAGLNVFTHDR-UHFFFAOYSA-N -2 0 708.892 8.659 1 0 KKAFRL COc1ccc(-c2cc(OCCCCCCc3cccc(OCCCC(=O)[O-])c3CCC(=O)[O-])cc(-c3ccc(OC)cc3)c2)cc1 ZINC000049783729 562683179 /nfs/dbraw/zinc/68/31/79/562683179.db2.gz UAUGYZPHKFIFDW-UHFFFAOYSA-N -2 0 640.773 8.481 1 0 KKAFRL COc1ccc(-c2cc(OCCCCCCc3cccc(OCCCC(=O)[O-])c3CCC(=O)[O-])cc(-c3ccc4c(c3)OCO4)c2)cc1 ZINC000049792472 562684390 /nfs/dbraw/zinc/68/43/90/562684390.db2.gz CSQIMBNHQXZDCR-UHFFFAOYSA-N -2 0 654.756 8.201 1 0 KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCO4)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)[O-] ZINC000049792470 562684415 /nfs/dbraw/zinc/68/44/15/562684415.db2.gz ZSHBLZWJGIQZTM-UHFFFAOYSA-N -2 0 668.739 7.921 1 0 KKAFRL CCCCn1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc21 ZINC000049807335 562686370 /nfs/dbraw/zinc/68/63/70/562686370.db2.gz LLHDUTANGAJCLR-KJAVYUGBSA-N -2 0 718.851 6.764 1 0 KKAFRL CCCC[C@@]1(OC(=O)CCC(=O)[O-])CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/CO)O2)O[C@H]1/C=C/C(C)=C/C(=O)[O-] ZINC000049881864 562691193 /nfs/dbraw/zinc/69/11/93/562691193.db2.gz RHSVBGOFUGMJGR-ALXKAXIDSA-N -2 0 562.700 5.486 1 0 KKAFRL CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@H](OP(=O)([O-])[O-])CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]1C(C)=C[C@H](OP(=O)([O-])[O-])CC1(C)C ZINC000049937007 562694935 /nfs/dbraw/zinc/69/49/35/562694935.db2.gz JNVAOXRVXYBACB-XWUGOPFFSA-N -4 0 728.844 10.637 1 0 KKAFRL CCOCCO[C@H](C)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5[C@@H](C)OCCOCC)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C ZINC000058500054 562698249 /nfs/dbraw/zinc/69/82/49/562698249.db2.gz OJFHDHSQPFICKB-VSGBNLITSA-N -2 0 742.914 8.366 1 0 KKAFRL C[C@H](CCC=C(c1cc(Cl)c(O)c(C(=O)[O-])c1)c1cc(Cl)c(O)c(C(=O)[O-])c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C ZINC000058508714 562698382 /nfs/dbraw/zinc/69/83/82/562698382.db2.gz GZOZWCBVEHWIIA-VBWZYXDESA-N -2 0 683.713 10.698 1 0 KKAFRL C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@H](C)O ZINC000058542820 562699043 /nfs/dbraw/zinc/69/90/43/562699043.db2.gz YFPRKBHRSWJRBU-FQEVSTJZSA-N -2 0 580.685 6.834 1 0 KKAFRL O=C([O-])CCCCCN1C[C@@H](C(=O)[O-])Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000059626075 562702090 /nfs/dbraw/zinc/70/20/90/562702090.db2.gz AJWHKNGJIRLMHT-NDEPHWFRSA-N -2 0 560.647 5.638 1 0 KKAFRL O=C([O-])CCCN1C[C@H](C(=O)[O-])Oc2c(/C=C/c3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000059625315 562702106 /nfs/dbraw/zinc/70/21/06/562702106.db2.gz COQHJBPMCKLGJJ-ZUMFDBBVSA-N -2 0 515.606 5.776 1 0 KKAFRL CC(C)Cc1cc(-c2ccc(-c3ccc(CCC(=O)[O-])cc3CC(C)C)cc2Cc2ccccc2)ccc1OCC(=O)[O-] ZINC000070706296 562716495 /nfs/dbraw/zinc/71/64/95/562716495.db2.gz MOTQYJLKPNIITG-UHFFFAOYSA-N -2 0 578.749 8.489 1 0 KKAFRL C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)Cc5ccc(CC(=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000071316687 562717966 /nfs/dbraw/zinc/71/79/66/562717966.db2.gz MWPNOZUYGBMLKO-UQKKKMOBSA-N -2 0 552.752 6.928 1 0 KKAFRL O=C([O-])/C=C/c1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2Nc2ccc(/C=C/C(=O)[O-])cc2)cc1 ZINC000072108149 562721430 /nfs/dbraw/zinc/72/14/30/562721430.db2.gz OKWZITWYBWRNED-ACFHMISVSA-N -2 0 520.467 6.331 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=C2C1)C=C[C@H]1[C@@]3(C)CC[C@H]2C(C)(C)[C@@H](OS(=O)(=O)[O-])CC[C@]12C ZINC000072142656 562729586 /nfs/dbraw/zinc/72/95/86/562729586.db2.gz NXFKKVRHIZTYMJ-HLYSYWIOSA-N -2 0 534.759 6.981 1 0 in-vitro KKAFRL Cc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)[O-])cc4)ccc3COc3ccc(C(=O)C(=O)[O-])cc3)cc2)cc1 ZINC000072170194 562730259 /nfs/dbraw/zinc/73/02/59/562730259.db2.gz AHZGQOZFHMOLKZ-UHFFFAOYSA-N -2 0 659.647 6.732 1 0 KKAFRL COc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)[O-])cc4)ccc3COc3ccc(C(=O)C(=O)[O-])cc3)cc2)cc1 ZINC000072169791 562730278 /nfs/dbraw/zinc/73/02/78/562730278.db2.gz ILXJMAWMLISTID-UHFFFAOYSA-N -2 0 675.646 6.432 1 0 KKAFRL CCCCCCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)[O-])cc4)ccc3COc3ccc(C(=O)C(=O)[O-])cc3)cc2)cc1 ZINC000072169792 562730291 /nfs/dbraw/zinc/73/02/91/562730291.db2.gz BPNMNVUNRAEHAO-UHFFFAOYSA-N -2 0 729.782 8.547 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2Cl)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073276916 562737322 /nfs/dbraw/zinc/73/73/22/562737322.db2.gz MOJPFLPUPQZUFD-UHFFFAOYSA-N -2 0 585.893 6.397 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c([N-]S(=O)(=O)c2cccc(Cl)c2Cl)c1 ZINC000073292589 562737573 /nfs/dbraw/zinc/73/75/73/562737573.db2.gz YYOSPYIXDNDOEH-UHFFFAOYSA-N -2 0 581.474 5.752 1 0 KKAFRL O=C(CC(=O)Nc1cc(Br)c([O-])c(Br)c1)Nc1cc(Br)c([O-])c(Br)c1 ZINC000084415186 562743042 /nfs/dbraw/zinc/74/30/42/562743042.db2.gz ICKLCRKDAVUPDV-UHFFFAOYSA-N -2 0 601.871 5.115 1 0 KKAFRL CC(C)(C)c1ccc(S(=O)(=O)N2[C@H](C(=O)[O-])CC[C@H]2c2cccc([C@@H]3CC[C@@H](C(=O)[O-])N3S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 ZINC000082185774 562742366 /nfs/dbraw/zinc/74/23/66/562742366.db2.gz FHIHOXXPICFDHS-YDPTYEFTSA-N -2 0 696.888 6.240 1 0 KKAFRL CC(C)(C)c1ccc2c(c1)S(=O)(=O)[N-]c1ccccc1[N-]S(=O)(=O)c1cc(C(C)(C)C)ccc1OCCOCCOCCO2 ZINC000082190846 562742634 /nfs/dbraw/zinc/74/26/34/562742634.db2.gz MTEQHNZGDKUJAH-UHFFFAOYSA-N -2 0 646.828 5.688 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)C[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000095536705 562754047 /nfs/dbraw/zinc/75/40/47/562754047.db2.gz ICSDSFFBTUMVKX-NGINMKHWSA-N -2 0 743.797 7.571 1 0 KKAFRL O=C(Cc1cccc(Cl)c1)Nc1cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)c1 ZINC000095539509 562755091 /nfs/dbraw/zinc/75/50/91/562755091.db2.gz IHRLPBCOQQZIHA-UHFFFAOYSA-N -2 0 744.203 6.826 1 0 KKAFRL O=C([O-])c1cc2c(cc1S(=O)(=O)[O-])[C@H]1[C@@H]([C@@H]3[C@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl ZINC000095545396 562758046 /nfs/dbraw/zinc/75/80/46/562758046.db2.gz QCIIYEDWVXHYTF-ZJDINRGWSA-N -2 0 797.793 8.736 1 0 KKAFRL CCCCCC(=O)CCCCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095594878 562776538 /nfs/dbraw/zinc/77/65/38/562776538.db2.gz VMXBFLIBSAXSBI-BYVXVEJPSA-N -3 0 661.833 5.956 1 0 KKAFRL CCO[C@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccc(/C(C)=C/COc4ccc(C[C@@H](OCC)C(=O)[O-])cc4)cc3)cc2)cc1)C(=O)[O-] ZINC000095607650 562782987 /nfs/dbraw/zinc/78/29/87/562782987.db2.gz WBNNGLSTECFJOB-LDHUANSBSA-N -2 0 678.822 8.383 1 0 KKAFRL O=c1oc2ccccc2c([O-])c1C(c1cccc(C(c2c(=O)oc3ccccc3c2[O-])c2c(=O)oc3ccccc3c2[O-])c1)c1c(=O)oc2ccccc2c1[O-] ZINC000095610514 562784450 /nfs/dbraw/zinc/78/44/50/562784450.db2.gz QZBMFHIMCCLLEZ-UHFFFAOYSA-N -4 0 746.680 7.295 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095611522 562785084 /nfs/dbraw/zinc/78/50/84/562785084.db2.gz YONVEDXWZPYSCH-WDDFBYQGSA-N -2 0 765.907 6.995 1 0 KKAFRL COc1ccc(C[C@@H](NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1 ZINC000095611543 562785099 /nfs/dbraw/zinc/78/50/99/562785099.db2.gz AVKLNDGGPQGOGK-JYJPZHGPSA-N -2 0 781.906 6.614 1 0 KKAFRL CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](COc1ccc(Cc2cc(Cl)ccc2Cl)cc1)NC(=O)OC(C)(C)C ZINC000095612091 562785239 /nfs/dbraw/zinc/78/52/39/562785239.db2.gz OZQAXEUPPNJBGM-JSOSNVBQSA-N -2 0 774.695 5.807 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](Cc2ccccc2Cl)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095614272 562786497 /nfs/dbraw/zinc/78/64/97/562786497.db2.gz SDPWFVFEJJRZQI-KVCCYRDBSA-N -2 0 786.325 7.258 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCCc2c[nH]c3ccccc23)cc(C(=O)[O-])c1 ZINC000095614856 562786918 /nfs/dbraw/zinc/78/69/18/562786918.db2.gz RBJBIXWGJSLCGA-RZLAJJGHSA-N -2 0 746.820 6.113 1 0 KKAFRL CN(C(=O)N(C)c1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)[O-])c3)cc2c1)c1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)[O-])c3)cc2c1 ZINC000095615158 562787144 /nfs/dbraw/zinc/78/71/44/562787144.db2.gz SNBLOYXPRWCQIP-UHFFFAOYSA-N -2 0 807.690 7.990 1 0 KKAFRL CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O[C@@H](C)OP(=O)([O-])[O-])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 ZINC000095615848 562787570 /nfs/dbraw/zinc/78/75/70/562787570.db2.gz AJJKEMRLEZMXNL-MHDGFJJFSA-N -2 0 844.994 6.385 1 0 KKAFRL O=c1oc2ccccc2c([O-])c1C(c1cccc(C(c2c(=O)oc3ccccc3c2[O-])c2c(=O)oc3ccccc3c2[O-])c1)c1c(=O)oc2ccccc2c1[O-] ZINC000096902001 562797201 /nfs/dbraw/zinc/79/72/01/562797201.db2.gz NRVYMGXBZAQMHM-UHFFFAOYSA-N -4 0 746.680 7.295 1 0 KKAFRL O=c1oc2ccccc2c([O-])c1C(c1ccc2c(c1)Cc1ccccc1-2)c1c(=O)oc2ccccc2c1[O-] ZINC000100788512 562807940 /nfs/dbraw/zinc/80/79/40/562807940.db2.gz BVPLYGRRAAHKCO-UHFFFAOYSA-N -2 0 500.506 6.062 1 0 KKAFRL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc(Cl)cc3Cl)c1)C1CC1)CCCCCC2 ZINC000102226228 562812950 /nfs/dbraw/zinc/81/29/50/562812950.db2.gz NNNRJAWTWJSDSJ-XMMPIXPASA-N -2 0 548.488 6.654 1 0 KKAFRL COc1ccc(N(Cc2ccc(O[C@H](Cc3ccccc3)C(=O)[O-])cc2)C(=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000103285804 562823780 /nfs/dbraw/zinc/82/37/80/562823780.db2.gz UCPNENLFSCKRGG-MUUNZHRXSA-N -2 0 525.557 5.315 1 0 KKAFRL O=C(c1ccc(Oc2ccccc2)cc1)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(P(=O)([O-])[O-])cc1 ZINC000103300739 562824952 /nfs/dbraw/zinc/82/49/52/562824952.db2.gz SVCUVORFUQFTPH-UHFFFAOYSA-N -2 0 541.584 7.177 1 0 KKAFRL O=C([O-])CCCN1C[C@H](C(=O)[O-])Oc2c(NC(=O)c3ccc(OCCCCCc4ccccc4)cc3)cccc21 ZINC000136982790 562831344 /nfs/dbraw/zinc/83/13/44/562831344.db2.gz BYTUMFJCBKNJKZ-HHHXNRCGSA-N -2 0 546.620 5.248 1 0 KKAFRL C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](C=C(c5cccc6cc(S(=O)(=O)[O-])ccc65)c5cccc6cc(S(=O)(=O)[O-])ccc65)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000150519437 562843474 /nfs/dbraw/zinc/84/34/74/562843474.db2.gz DXJNAPCAKMPMMA-RRQCVMFRSA-N -2 0 714.946 8.938 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CCC=C(c5ccc(S(=O)(=O)[O-])cc5)c5ccc(S(=O)(=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150519331 562843490 /nfs/dbraw/zinc/84/34/90/562843490.db2.gz ZNDATZURHWOYKT-WVWOVRFUSA-N -2 0 739.097 11.129 1 0 KKAFRL CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCC(=O)[O-])C[C@@H](C(=O)[O-])[C@H]2C(=O)[O-])CC=C1C ZINC000169320851 562856507 /nfs/dbraw/zinc/85/65/07/562856507.db2.gz GHKZSARBXIREPT-RUGTXGTASA-N -3 0 544.685 5.501 1 0 KKAFRL O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccc(O)cc1[O-])c1ccc(O)cc1[O-] ZINC000224940164 562880699 /nfs/dbraw/zinc/88/06/99/562880699.db2.gz GJVYKJZHPIQLTD-UHFFFAOYSA-N -2 0 542.158 5.703 1 0 KKAFRL C[C@@H](C(=O)[O-])N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c([N-]S(=O)(=O)Cc3ccccc3)cccc2C1=O ZINC000299827356 562884137 /nfs/dbraw/zinc/88/41/37/562884137.db2.gz GGTDZKDVMHEIAP-BVFVYWQFSA-N -2 0 662.687 5.124 1 0 KKAFRL O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1[O-])c1c([O-])cccc1F ZINC000299856404 562891945 /nfs/dbraw/zinc/89/19/45/562891945.db2.gz BTQJZYKUYSWSLZ-UHFFFAOYSA-N -2 0 528.150 6.431 1 0 KKAFRL COc1ccc(-c2oc3c(CC=C(C)C)c(OCCCC(=O)[O-])cc([O-])c3c(=O)c2OCCCC(=O)[O-])cc1 ZINC000473110126 562898518 /nfs/dbraw/zinc/89/85/18/562898518.db2.gz VEFPBRYGOPZMPB-UHFFFAOYSA-N -3 0 540.565 5.170 1 0 KKAFRL O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)N(Cc4ccc(C(=O)[O-])cc4)C(=O)N3Cc3ccccc3)cc2)cc1 ZINC000473153080 562901905 /nfs/dbraw/zinc/90/19/05/562901905.db2.gz YHXFBIRZWQHTBY-RDRPBHBLSA-N -2 0 562.578 5.668 1 0 KKAFRL 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 ZINC000100777805 571825570 /nfs/dbraw/zinc/82/55/70/571825570.db2.gz IDGXIXSKISLYAC-VKUMMFMLSA-N -2 0 502.692 5.269 1 0 endogenous,in-man KKAFRL C[C@@]1(C(=O)[O-])CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]43C)[C@@H]2C1 ZINC000100777880 571826130 /nfs/dbraw/zinc/82/61/30/571826130.db2.gz CLXOLTFMHAXJST-XUPKZZPKSA-N -2 0 502.692 5.271 1 0 endogenous,in-man KKAFRL CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](COP(=O)([O-])[O-])Cc1ccc(OCc2ccccc2)cc1 ZINC000026651962 541109596 /nfs/dbraw/zinc/10/95/96/541109596.db2.gz LIVYNLRHJYRIKB-IAQDJFGCSA-N -2 0 599.749 8.216 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])[C@H](O)C[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@H](O)C[C@@](C)(C(=O)[O-])[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000095486243 291913786 /nfs/dbraw/zinc/91/37/86/291913786.db2.gz CPTMYSDQTPMWOM-YVSLLOPYSA-N -2 0 502.692 5.269 1 0 biogenic,in-vitro KKAFRL CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(Oc2ccc(C(=O)[O-])cc2)c1CCC(=O)[O-] ZINC000003917198 561685160 /nfs/dbraw/zinc/68/51/60/561685160.db2.gz GEFDIHZMVJQGHK-UHFFFAOYSA-N -2 0 574.601 7.116 1 0 KKAFRL O=C1OC(c2cc(Cl)c([O-])c(Cl)c2)(c2cc(Cl)c([O-])c(Cl)c2)c2cccc3cccc1c32 ZINC000013477125 561714805 /nfs/dbraw/zinc/71/48/05/561714805.db2.gz WXPVCIIURUJQKM-UHFFFAOYSA-N -2 0 506.168 7.327 1 0 KKAFRL CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C(C(=O)[O-])=C(C(=O)[O-])N1Cc1cccc(Cl)c1 ZINC000013553497 561718468 /nfs/dbraw/zinc/71/84/68/561718468.db2.gz IURYLAQQIAPHTE-HXUWFJFHSA-N -2 0 504.366 5.242 1 0 KKAFRL C/C(=C\CC/C(C)=C/COC(=O)/C=C/C(=O)[O-])CC/C=C(\C)CC/C=C(\C)COC(=O)/C=C/C(=O)[O-] ZINC000014654644 561739829 /nfs/dbraw/zinc/73/98/29/561739829.db2.gz AHOSPPOAEYRVLQ-WQNLBOQCSA-N -2 0 502.604 5.480 1 0 endogenous,in-man KKAFRL O=C([O-])COc1c(Br)c(-c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)sc1C(=O)[O-] ZINC000014955143 561747276 /nfs/dbraw/zinc/74/72/76/561747276.db2.gz UUTGESRRJSEYNX-UHFFFAOYSA-N -2 0 580.356 5.159 1 0 KKAFRL CC(C)c1nc([N-]c2nsc(-c3ccccc3)n2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000014978005 561752542 /nfs/dbraw/zinc/75/25/42/561752542.db2.gz MHPTUGAUOGKAGG-DDVDASKDSA-N -2 0 549.628 5.268 1 0 KKAFRL CC(C)c1c(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000024974037 561762578 /nfs/dbraw/zinc/76/25/78/561762578.db2.gz IYYNBGFAAGBIAX-KAYWLYCHSA-N -2 0 655.720 5.100 1 0 in-vitro KKAFRL CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)[O-])c(-c2ccc(Cl)cc2Cl)c1)C(=O)[O-] ZINC000025978957 561763667 /nfs/dbraw/zinc/76/36/67/561763667.db2.gz JXXHASBTGZBKFH-UHFFFAOYSA-N -2 0 511.442 7.200 1 0 KKAFRL O=C(c1ccccc1)[C@@](C/C=C/c1ccccc1)(Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)c1ccccc1 ZINC000025988604 561764457 /nfs/dbraw/zinc/76/44/57/561764457.db2.gz YXZIPKWVAWBGPL-NEUDONKMSA-N -2 0 532.523 7.381 1 0 KKAFRL NS(=O)(=O)c1ccccc1-c1ccc(C[C@](Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025993925 561764919 /nfs/dbraw/zinc/76/49/19/561764919.db2.gz RCYZJMHAZBYKMI-XIFFEERXSA-N -2 0 674.666 6.202 1 0 KKAFRL CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)ccc4[N-]S(=O)(=O)c4ccccc4C(=O)[O-])cc3)sc2c1 ZINC000026571114 561798161 /nfs/dbraw/zinc/79/81/61/561798161.db2.gz HLMHEVMWGKPZAF-UHFFFAOYSA-N -2 0 640.164 7.251 1 0 KKAFRL COc1ccc(CCCCCCOc2ccc(C(=O)c3cccc(C(=O)[O-])c3)cc2CCC(=O)[O-])cc1 ZINC000026665709 561811158 /nfs/dbraw/zinc/81/11/58/561811158.db2.gz PJLNKVKTLQFAOX-UHFFFAOYSA-N -2 0 504.579 5.824 1 0 KKAFRL COc1ccc(/C=C/CCCCOc2ccc(C(=O)c3cccc(C(=O)[O-])c3)cc2CCC(=O)[O-])c(OC)c1 ZINC000026673413 561813082 /nfs/dbraw/zinc/81/30/82/561813082.db2.gz YUUFEWYSKVLOLS-VMPITWQZSA-N -2 0 532.589 5.913 1 0 KKAFRL C[S@@](=O)c1ccc(/C=C/CCCCOc2ccc(C(=O)c3cccc(C(=O)[O-])c3)cc2CCC(=O)[O-])cc1 ZINC000026718547 561814693 /nfs/dbraw/zinc/81/46/93/561814693.db2.gz DKCYCURZFYCADF-VXVFUWOGSA-N -2 0 534.630 5.633 1 0 KKAFRL CS(=O)(=O)c1ccc(/C=C/CCCCOc2ccc(C(=O)c3cccc(C(=O)[O-])c3)cc2CCC(=O)[O-])cc1 ZINC000026725306 561815771 /nfs/dbraw/zinc/81/57/71/561815771.db2.gz WIQCCZJUMPFOPX-QPJJXVBHSA-N -2 0 550.629 5.299 1 0 KKAFRL O=S(=O)([O-])c1ccc2c(cccc2C(=CCCc2ccc3c(c2)CCc2ccccc2-3)c2cccc3cc(S(=O)(=O)[O-])ccc32)c1 ZINC000026815626 561820112 /nfs/dbraw/zinc/82/01/12/561820112.db2.gz LIFCWGJECGJEHN-UHFFFAOYSA-N -2 0 646.786 8.317 1 0 KKAFRL CCCC[C@@]1(OC(=O)CCC(=O)[O-])CC[C@]2(CC[C@H](C)[C@@H](CC[C@@H](C)CC[C@H](O)[C@@H](C)CCC(=O)[O-])O2)O[C@H]1CC[C@H](C)CC(=O)[O-] ZINC000027075752 561834234 /nfs/dbraw/zinc/83/42/34/561834234.db2.gz VTTBEARHTCMGDR-KGAYVNFTSA-N -3 0 670.881 6.963 1 0 KKAFRL O=C([O-])CCC/C=C(\c1ccc(CCN(Cc2ccc(C(=O)[O-])cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1 ZINC000027303372 561849250 /nfs/dbraw/zinc/84/92/50/561849250.db2.gz UYIFEFLIAAUJOU-RHZRYSSHSA-N -2 0 619.139 6.553 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000027427975 561858820 /nfs/dbraw/zinc/85/88/20/561858820.db2.gz VWBYYVYWBITGIF-PUCVUQGRSA-N -2 0 701.820 5.869 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H]2CCCN2C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000027435408 561859977 /nfs/dbraw/zinc/85/99/77/561859977.db2.gz VWBYYVYWBITGIF-KFVXJYSNSA-N -2 0 701.820 5.869 1 0 KKAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027520242 561863432 /nfs/dbraw/zinc/86/34/32/561863432.db2.gz QJPSKTJXHFWROK-SHSRKSKBSA-N -2 0 674.776 5.694 1 0 KKAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(C(C)C)cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027520572 561863646 /nfs/dbraw/zinc/86/36/46/561863646.db2.gz DUHJORWAUUKUQP-OIKPOIBNSA-N -2 0 640.759 5.150 1 0 KKAFRL CC(C)(C)c1ccc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C(C)(C)C)c1OC[C@@H](O)CN(CC(=O)[O-])CC(=O)[O-] ZINC000028635700 561941161 /nfs/dbraw/zinc/94/11/61/561941161.db2.gz XKWSVDBYEJJHPM-QHCPKHFHSA-N -2 0 706.024 8.414 1 0 KKAFRL CC(C)(C)c1cc(SC(C)(C)Sc2ccc(C(C)(C)C)c(OCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c2C(C)(C)C)cc(C(C)(C)C)c1O ZINC000028638875 561942417 /nfs/dbraw/zinc/94/24/17/561942417.db2.gz WHIHZOTUBJKJBC-SANMLTNESA-N -2 0 704.008 9.016 1 0 KKAFRL O=C([O-])COc1c(Br)c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccc(Cl)cc4)CC3)c2)sc1C(=O)[O-] ZINC000028711552 561952002 /nfs/dbraw/zinc/95/20/02/561952002.db2.gz CWDWNOPXQHKDTA-UHFFFAOYSA-N -2 0 643.965 5.399 1 0 KKAFRL O=C([O-])COc1c(Br)c(-c2cccc(NC3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)c2)sc1C(=O)[O-] ZINC000028711553 561952036 /nfs/dbraw/zinc/95/20/36/561952036.db2.gz TYMUGKGQQMRQDI-UHFFFAOYSA-N -2 0 643.965 5.399 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cc3nc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000028755135 561955367 /nfs/dbraw/zinc/95/53/67/561955367.db2.gz XGWDXYFPQNVUIN-KQHLWHNISA-N -2 0 675.742 5.111 1 0 KKAFRL O=C([O-])/C=C/COc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4nc(-c5ccc(F)cc5)c(-c5ccc(F)cc5)nc4c3)C(=O)[O-])c2c1 ZINC000028879879 561976546 /nfs/dbraw/zinc/97/65/46/561976546.db2.gz VXZZXSUXBPDQPB-BETCCXDHSA-N -2 0 648.622 6.169 1 0 KKAFRL Nc1cccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc12 ZINC000028965286 561984881 /nfs/dbraw/zinc/98/48/81/561984881.db2.gz XMGJCAVOTGORLY-ODWHQZAISA-N -2 0 688.781 5.744 1 0 KKAFRL O=C(Nc1cccc2cc(S(=O)(=O)[O-])ccc21)c1cc(NC(=O)C2CCCCC2)cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)c1 ZINC000029050389 561994251 /nfs/dbraw/zinc/99/42/51/561994251.db2.gz OTECXAXZUROVNA-UHFFFAOYSA-N -2 0 701.779 6.510 1 0 KKAFRL O=C([O-])[C@@H]1[C@@H]2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3C(=O)c3ccccc3[C@@H]2[C@@H]1C(=O)[O-] ZINC000029208911 562005544 /nfs/dbraw/zinc/00/55/44/562005544.db2.gz KCRIBTBBBIPKHG-LNRXMEIDSA-N -2 0 534.408 6.218 1 0 KKAFRL C[C@@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@H]1C(=O)[O-] ZINC000029248498 562011010 /nfs/dbraw/zinc/01/10/10/562011010.db2.gz CXDSZFRIMJUZKT-GZHAQUORSA-N -3 0 708.676 5.048 1 0 KKAFRL O=C([O-])C[C@H](/C=C\Cc1ccc(OCCCCOc2ccccc2)cc1)Sc1ccc(C(=O)[O-])cc1 ZINC000029319301 562012870 /nfs/dbraw/zinc/01/28/70/562012870.db2.gz HUASUSJNYPHLQH-IPZUVAALSA-N -2 0 506.620 6.357 1 0 KKAFRL CC(=O)O[C@H](CCOC(=O)C[C@@H](OC(=O)CCCCCCCCCCOc1ccccc1)C(=O)O[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C)Cc1ccccc1 ZINC000029336282 562014434 /nfs/dbraw/zinc/01/44/34/562014434.db2.gz MYDLGGFUYAJGCE-BHVQYELWSA-N -2 0 728.832 6.093 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2ccc(CCOc3ccc(/C(=C\CCCCC(=O)[O-])c4cccnc4)cc3)cc2)O[C@@H]1c1ccccc1O ZINC000029393162 562017976 /nfs/dbraw/zinc/01/79/76/562017976.db2.gz CYLNUDJRNOPMBL-CDHABOQKSA-N -2 0 691.821 8.699 1 0 KKAFRL O=C([O-])CCNC(=O)[C@@H](Cc1ccc(Oc2ccccc2)cc1)C[C@@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)[O-] ZINC000029413766 562022378 /nfs/dbraw/zinc/02/23/78/562022378.db2.gz YVVRLTRKUBIADG-RRPNLBNLSA-N -2 0 567.638 6.354 1 0 KKAFRL CC[C@@H](CS[C@@H](CCc1ccccc1C(=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-] ZINC000036268392 562052441 /nfs/dbraw/zinc/05/24/41/562052441.db2.gz RVWMQMVTYOTHNP-WRONEBCDSA-N -2 0 564.103 7.683 1 0 KKAFRL O=C([O-])c1ccc(-c2ccc(Cl)cc2COc2ccc(-c3nc4cc(C(=O)[O-])ccc4n3C3CCCCC3)cc2)cc1 ZINC000036350450 562058241 /nfs/dbraw/zinc/05/82/41/562058241.db2.gz KCQLAJFCUNNGOR-UHFFFAOYSA-N -2 0 581.068 8.504 1 0 KKAFRL COc1ccc(-c2cc(=O)c3c([O-])c(Oc4ccc(-c5cc(=O)c6c(O)cc([O-])cc6o5)cc4)c(OC)cc3o2)cc1 ZINC000085491596 560075205 /nfs/dbraw/zinc/07/52/05/560075205.db2.gz XLXOFHHXAZAIHM-UHFFFAOYSA-N -2 0 566.518 6.160 1 0 biogenic,in-vitro KKAFRL C[C@@]1(c2ccc(OCC(=O)[O-])cc2)c2cc(C(=O)[O-])sc2C(=O)c2c1c1ccccc1n2Cc1ccccc1 ZINC000043649205 562650575 /nfs/dbraw/zinc/65/05/75/562650575.db2.gz YRJMJZROVJCAPF-WJOKGBTCSA-N -2 0 537.593 5.811 1 0 KKAFRL COc1cc(/C=C/c2cc(C(=O)[O-])c(O)c(-c3ccco3)c2)ccc1/C=C/c1cc(C(=O)[O-])c(O)c(-c2ccco2)c1 ZINC000044305104 562653330 /nfs/dbraw/zinc/65/33/30/562653330.db2.gz LWSNCRFHOHTPEU-RXUIJTJXSA-N -2 0 564.546 7.364 1 0 KKAFRL O=P([O-])([O-])OCc1nc2cc(-c3ncccc3C(F)(F)F)ccc2c(Nc2ccc(C(F)(F)F)cc2)n1 ZINC000044359541 562655481 /nfs/dbraw/zinc/65/54/81/562655481.db2.gz HFFHDPHGORWKBE-UHFFFAOYSA-N -2 0 544.348 6.082 1 0 KKAFRL C[C@H](CC[C@H](C)C(C)(C)C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])C[C@]4(C)[C@@]3(C)CC[C@]12C ZINC000049649357 562667889 /nfs/dbraw/zinc/66/78/89/562667889.db2.gz CNQBHNPFQACBNN-FBYDZSGNSA-N -3 0 702.951 5.918 1 0 KKAFRL CCNC(=O)c1ccc(Oc2ccc(C(=O)[O-])cc2OC)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049679645 562668950 /nfs/dbraw/zinc/66/89/50/562668950.db2.gz ZIUDTBKQKWMUPM-UHFFFAOYSA-N -2 0 539.393 5.043 1 0 KKAFRL COc1cc(CC(=O)[O-])ccc1Oc1ccc(C(=O)NCC(C)C)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1Cl ZINC000049694568 562669511 /nfs/dbraw/zinc/66/95/11/562669511.db2.gz XYKYMHFXRVVCDR-UHFFFAOYSA-N -2 0 581.474 5.608 1 0 KKAFRL CCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2F)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049694875 562669934 /nfs/dbraw/zinc/66/99/34/562669934.db2.gz KBTNDCCUHFIUHH-UHFFFAOYSA-N -2 0 541.384 5.102 1 0 KKAFRL O=C([O-])[C@H](Cc1ccc(Cl)c(Br)c1)NC(=O)c1ccc(Br)cc1[N-]S(=O)(=O)c1cccc2nccnc21 ZINC000049723271 562673140 /nfs/dbraw/zinc/67/31/40/562673140.db2.gz WGLBHEKCPCUEDT-FQEVSTJZSA-N -2 0 668.751 5.035 1 0 KKAFRL CC1(C)[C@@H]2CCC3=C(CC[C@@]4(C)[C@@H]5C[C@](C)(COC(=O)c6ccccc6C(=O)[O-])CC[C@]5(C)CC[C@]34C)[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1C(=O)[O-] ZINC000049823154 562687059 /nfs/dbraw/zinc/68/70/59/562687059.db2.gz VSSNDHWILHZUKU-PIUIUORVSA-N -2 0 738.962 10.411 1 0 KKAFRL Cn1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc21 ZINC000049853612 562689015 /nfs/dbraw/zinc/68/90/15/562689015.db2.gz OIGBRZDZOWDPQG-YXTVTTSWSA-N -2 0 676.770 5.501 1 0 KKAFRL CCO[C@H](C)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5[C@H](C)OCC)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C ZINC000049872017 562689703 /nfs/dbraw/zinc/68/97/03/562689703.db2.gz OZTOXRKKCCOPAL-RPWUZVMVSA-N -2 0 654.808 8.333 1 0 KKAFRL O=C1O/C(=C\c2cc(Br)c([O-])c(Br)c2)C(c2cc(Br)c([O-])c(Br)c2)=C1Cl ZINC000049902687 562693377 /nfs/dbraw/zinc/69/33/77/562693377.db2.gz QALGWZXDASWFJJ-BASWHVEKSA-N -2 0 630.308 6.696 1 0 KKAFRL CCC(C)(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000049889559 562692197 /nfs/dbraw/zinc/69/21/97/562692197.db2.gz XUMJIMYIZJLITA-OUKZDXSJSA-N -3 0 702.951 5.918 1 0 in-vitro KKAFRL C[C@@H](/C=C/CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)CC/C=C/[C@@H](C)CCCc3ccccc3)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)CCCc1ccccc1 ZINC000049899556 562693207 /nfs/dbraw/zinc/69/32/07/562693207.db2.gz HPNWHOBVFZEFCZ-CZJDESEVSA-N -3 0 722.828 5.099 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](C=C(c5cccc(S(=O)(=O)[O-])c5)c5cccc(S(=O)(=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000058601891 562700826 /nfs/dbraw/zinc/70/08/26/562700826.db2.gz AHNNAQSBYDOXDX-WRZMEXMUSA-N -2 0 711.043 10.349 1 0 KKAFRL O=C([O-])CCCCCN1C[C@H](C(=O)[O-])Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000059626079 562702091 /nfs/dbraw/zinc/70/20/91/562702091.db2.gz AJWHKNGJIRLMHT-MUUNZHRXSA-N -2 0 560.647 5.638 1 0 KKAFRL CCc1cc2c(cc1Cn1c3ccc(OCC(C)C)cc3c(=O)c(Cc3cccc(C(=O)[O-])c3)c1C(=O)[O-])OCO2 ZINC000064513129 562706325 /nfs/dbraw/zinc/70/63/25/562706325.db2.gz ASYDIUHFIWWNJR-UHFFFAOYSA-N -2 0 557.599 5.363 1 0 KKAFRL CCCCCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)[O-])c1)c(C(=O)[O-])n2Cc1cc2c(cc1CC)OCO2 ZINC000064527302 562706863 /nfs/dbraw/zinc/70/68/63/562706863.db2.gz UKUDNNUJALQAMV-UHFFFAOYSA-N -2 0 571.626 5.897 1 0 KKAFRL CC(C)Cc1cc(CCC(=O)[O-])ccc1-c1ccc(-c2ccc(OCC(=O)[O-])c(Cc3ccccc3)c2)c(Cc2ccccc2)c1 ZINC000070706310 562716485 /nfs/dbraw/zinc/71/64/85/562716485.db2.gz FJHSPDMWUOLOQG-UHFFFAOYSA-N -2 0 612.766 8.881 1 0 KKAFRL CC(C)C(/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000072128687 562726256 /nfs/dbraw/zinc/72/62/56/562726256.db2.gz ZWIWIZWZKQFDCL-OHVGJZEWSA-N -3 0 700.935 5.550 1 0 KKAFRL Cc1ccccc1Oc1ccc(NC(=O)c2cc(COc3ccc(C(=O)C(=O)[O-])cc3)ccc2COc2ccc(C(=O)C(=O)[O-])cc2)cc1 ZINC000072169804 562730264 /nfs/dbraw/zinc/73/02/64/562730264.db2.gz NTJHTMDUQOSEJE-UHFFFAOYSA-N -2 0 659.647 6.732 1 0 KKAFRL O=C([O-])C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)[O-])cc3)c(C(=O)Nc3ccc(Oc4ccc(F)cc4F)cc3)c2)cc1 ZINC000072170180 562730270 /nfs/dbraw/zinc/73/02/70/562730270.db2.gz BRCOBCQGTAMLJC-UHFFFAOYSA-N -2 0 681.600 6.702 1 0 KKAFRL CCCCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)[O-])cc4)ccc3COc3ccc(C(=O)C(=O)[O-])cc3)cc2)cc1 ZINC000072169808 562730279 /nfs/dbraw/zinc/73/02/79/562730279.db2.gz MJSCCOSZGJAQLS-UHFFFAOYSA-N -2 0 701.728 7.766 1 0 KKAFRL COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c([O-])c(Cl)c2)c2cccc(OCC(=O)[O-])c2)cc1OC ZINC000084713035 562750856 /nfs/dbraw/zinc/75/08/56/562750856.db2.gz YMTLETVSDCPFQG-IZZNHLLZSA-N -2 0 682.575 5.640 1 0 KKAFRL COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c([O-])c1Oc1ccc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc1 ZINC000085509408 562753141 /nfs/dbraw/zinc/75/31/41/562753141.db2.gz PTKBMDRXKOIHCA-UHFFFAOYSA-N -2 0 552.491 5.857 1 0 biogenic,in-vitro KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(C[C@@](Cc2ccc(C(F)(F)P(=O)([O-])[O-])c(Br)c2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000095540430 562755719 /nfs/dbraw/zinc/75/57/19/562755719.db2.gz SLWJGFJPTJPJCI-HHHXNRCGSA-N -4 0 728.370 6.877 1 0 KKAFRL O=C([O-])c1cc(NS(=O)(=O)c2ccc3ccc(NCCNc4ccc5ccc(S(=O)(=O)Nc6ccc(Cl)c(C(=O)[O-])c6)cc5c4)cc3c2)ccc1Cl ZINC000095541581 562756209 /nfs/dbraw/zinc/75/62/09/562756209.db2.gz WMTLYJDOBBLFFT-UHFFFAOYSA-N -2 0 779.680 7.822 1 0 KKAFRL O=C([O-])c1ccccc1C(=O)NCC[C@@H](Oc1c(Br)cc(-c2ccc(-c3c4ccccc4sc3Cc3ccccc3)cc2)cc1Br)C(=O)[O-] ZINC000095542048 562756499 /nfs/dbraw/zinc/75/64/99/562756499.db2.gz DELLZSZZWSUFJE-JGCGQSQUSA-N -2 0 799.537 9.701 1 0 KKAFRL O=C([O-])c1cc2c(cc1S(=O)(=O)[O-])[C@H]1[C@@H]([C@H]3[C@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl ZINC000095545397 562758032 /nfs/dbraw/zinc/75/80/32/562758032.db2.gz QCIIYEDWVXHYTF-MBECHQFJSA-N -2 0 797.793 8.736 1 0 KKAFRL O=c1oc2ccccc2c([O-])c1C(c1ccc(C(c2c(=O)oc3ccccc3c2[O-])c2c(=O)oc3ccccc3c2[O-])cc1)c1c(=O)oc2ccccc2c1[O-] ZINC000095609774 562783986 /nfs/dbraw/zinc/78/39/86/562783986.db2.gz GSKXJQZBERQLFV-UHFFFAOYSA-N -4 0 746.680 7.295 1 0 KKAFRL O=C([O-])c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1C(=O)[O-] ZINC000095611482 562785063 /nfs/dbraw/zinc/78/50/63/562785063.db2.gz HMOZNQRMMQTHID-DPEHTEKTSA-N -2 0 751.880 6.605 1 0 KKAFRL COc1ccc(C[C@@H](NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1 ZINC000095611540 562785105 /nfs/dbraw/zinc/78/51/05/562785105.db2.gz AVKLNDGGPQGOGK-XOOZMWFOSA-N -2 0 781.906 6.614 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](Cc2cccc(F)c2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095614676 562786804 /nfs/dbraw/zinc/78/68/04/562786804.db2.gz VCPZYDDOAIWVJT-RZSJVKAFSA-N -2 0 769.870 6.744 1 0 KKAFRL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3cccc4cccnc43)c1)C1CC1)CCCCCC2 ZINC000100764428 562807738 /nfs/dbraw/zinc/80/77/38/562807738.db2.gz JUAWRCUWVAJJIT-SANMLTNESA-N -2 0 530.646 5.895 1 0 KKAFRL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc4ccccc4n3)c1)C1CC1)CCCCCC2 ZINC000100764126 562807757 /nfs/dbraw/zinc/80/77/57/562807757.db2.gz SDTMABKCCPYZQD-HHHXNRCGSA-N -2 0 530.646 5.895 1 0 KKAFRL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3c(Cl)cccc3Cl)c1)C1CC1)CCCCCC2 ZINC000100764166 562807773 /nfs/dbraw/zinc/80/77/73/562807773.db2.gz OFWXUBNZTUCUEL-QHCPKHFHSA-N -2 0 548.488 6.654 1 0 KKAFRL Cc1cccc(Nc2nc(SC(=S)[N-]c3ccccc3)nc(SC(=S)[N-]c3ccccc3)n2)c1 ZINC000103292541 562824318 /nfs/dbraw/zinc/82/43/18/562824318.db2.gz SFGNQYSPJNERTD-UHFFFAOYSA-N -2 0 520.734 6.902 1 0 KKAFRL CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118919795 562830881 /nfs/dbraw/zinc/83/08/81/562830881.db2.gz PDKDQFIBJJYVDY-JYDVNILKSA-N -2 0 580.806 5.064 1 0 KKAFRL O=C([O-])CC[C@H](NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N1CCC[C@@H](CC(=O)[O-])C1 ZINC000144464962 562836270 /nfs/dbraw/zinc/83/62/70/562836270.db2.gz WLZQVNRDQZYTID-OUTSHDOLSA-N -2 0 556.659 5.016 1 0 KKAFRL C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](C=C(c5cccc6cc(S(=O)(=O)[O-])ccc65)c5cccc6cc(S(=O)(=O)[O-])ccc65)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000150519432 562843480 /nfs/dbraw/zinc/84/34/80/562843480.db2.gz DXJNAPCAKMPMMA-GYHYARFHSA-N -2 0 714.946 8.938 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](C=C(c5cccc(S(=O)(=O)[O-])c5)c5cccc(S(=O)(=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150519319 562843486 /nfs/dbraw/zinc/84/34/86/562843486.db2.gz AHNNAQSBYDOXDX-IQEYGDMGSA-N -2 0 711.043 10.349 1 0 KKAFRL O=C(Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(S(=O)(=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(S(=O)(=O)[O-])c3)cc2c1 ZINC000150556795 562844762 /nfs/dbraw/zinc/84/47/62/562844762.db2.gz AJOUWRJDKOKMOU-UHFFFAOYSA-N -4 0 851.746 7.039 1 0 KKAFRL CCC(C)(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000169297954 562852644 /nfs/dbraw/zinc/85/26/44/562852644.db2.gz XUMJIMYIZJLITA-ITTVEUHQSA-N -3 0 702.951 5.918 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C[C@H]1CC(c2ccccc2)=NO1)C[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000169302742 562853106 /nfs/dbraw/zinc/85/31/06/562853106.db2.gz REYZTLDFNDLPPL-HVWZIFEOSA-N -2 0 736.762 6.245 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C[C@H]1CC(c2ccc(C(F)(F)F)cc2)=NO1)C[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000169304527 562853336 /nfs/dbraw/zinc/85/33/36/562853336.db2.gz QNKOPOVZWSEPHB-PPHMXGBHSA-N -2 0 804.759 7.264 1 0 KKAFRL CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCC(=O)[O-])C[C@H](C(=O)[O-])[C@@H]2C(=O)[O-])CC=C1C ZINC000169320850 562856501 /nfs/dbraw/zinc/85/65/01/562856501.db2.gz GHKZSARBXIREPT-BRWXADTJSA-N -3 0 544.685 5.501 1 0 KKAFRL COc1ccc(C(c2c([O-])c3cc(Cl)ccc3oc2=O)c2c([O-])c3cc(Cl)ccc3oc2=O)cc1 ZINC000169341265 562860803 /nfs/dbraw/zinc/86/08/03/562860803.db2.gz NOEXHOJEGWNATB-UHFFFAOYSA-N -2 0 511.313 5.806 1 0 KKAFRL O=C([O-])CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccc(C(F)(F)F)cc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711097 562870819 /nfs/dbraw/zinc/87/08/19/562870819.db2.gz PWRQBZYEPFYDRA-UHFFFAOYSA-N -2 0 588.542 5.103 1 0 KKAFRL Cc1c(CC(=O)[O-])cc2ccc(Cl)cc2c1-c1ccc([N-]S(=O)(=O)c2ccccc2C(F)(F)F)cc1 ZINC000205730397 562875841 /nfs/dbraw/zinc/87/58/41/562875841.db2.gz JKRRZDGZYRDIJE-UHFFFAOYSA-N -2 0 533.955 6.915 1 0 KKAFRL O=C([O-])CSc1ccc(C(=O)c2cc(Cl)c(Cl)n2-c2c(Cl)c(Cl)[nH]c2C(=O)c2ccc(SCC(=O)[O-])cc2[O-])c([O-])c1 ZINC000224940509 562880674 /nfs/dbraw/zinc/88/06/74/562880674.db2.gz KGQRYDIHKSMFFL-UHFFFAOYSA-N -4 0 690.366 6.646 1 0 KKAFRL CCCCCC[C@@H](Sc1nc(Cl)cc(Nc2nc(-c3ccc(C(=O)[O-])cc3)cs2)n1)C(=O)[O-] ZINC000299832429 562885821 /nfs/dbraw/zinc/88/58/21/562885821.db2.gz LWPNKRYFNXAWGF-MRXNPFEDSA-N -2 0 507.037 6.211 1 0 KKAFRL O=C([O-])CCCCN1C[C@H](C(=O)[O-])Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000299837886 562887709 /nfs/dbraw/zinc/88/77/09/562887709.db2.gz SLUKVGDEBHNLTK-HHHXNRCGSA-N -2 0 546.620 5.248 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](C=C(c5cccc6cc(S(=O)(=O)[O-])ccc65)c5cccc6cc(S(=O)(=O)[O-])ccc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000299848974 562890353 /nfs/dbraw/zinc/89/03/53/562890353.db2.gz YQMICINKOUDQLL-QZIFRQKHSA-N -2 0 811.163 12.656 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](C=C(c5ccc(S(=O)(=O)[O-])cc5)c5ccc(S(=O)(=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000299848973 562890367 /nfs/dbraw/zinc/89/03/67/562890367.db2.gz YMBSHGRVBADQHU-WRZMEXMUSA-N -2 0 711.043 10.349 1 0 KKAFRL O=C([O-])c1cc(-c2ccc(C(=S)NCc3cccc(-c4ccc(C(=O)[O-])o4)c3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 ZINC000299856249 562891878 /nfs/dbraw/zinc/89/18/78/562891878.db2.gz CNQROJQQPBYTIH-UHFFFAOYSA-N -2 0 592.460 6.968 1 0 KKAFRL COc1ccc(-c2oc3c(CC=C(C)C)c(OCCCOC(=O)CCCC(=O)[O-])cc(=O)c-3c([O-])c2OCCCOC(=O)CCCC(=O)[O-])cc1 ZINC000473089048 562897385 /nfs/dbraw/zinc/89/73/85/562897385.db2.gz KBGYLQGPALMHIS-UHFFFAOYSA-N -3 0 712.745 5.817 1 0 KKAFRL COc1ccc(-c2oc3cc([O-])cc(O)c3c(=O)c2-c2c(=O)c3c(O)cc([O-])cc3oc2-c2ccc(OC)c(OC)c2)cc1OC ZINC000473130115 562900068 /nfs/dbraw/zinc/90/00/68/562900068.db2.gz JWBGDCUQPYSWKE-UHFFFAOYSA-N -2 0 626.570 5.757 1 0 KKAFRL Cc1nn(C)c(C)c1-c1c2[nH]c(C(=O)[N-]S(=O)(=O)c3ccc(C(=O)[O-])o3)c(CCCOc3cc(C)c(Cl)c(C)c3)c2ccc1Cl ZINC000653735417 562909589 /nfs/dbraw/zinc/90/95/89/562909589.db2.gz ADAKEJQIRIAPEC-UHFFFAOYSA-N -2 0 673.575 6.530 1 0 KKAFRL COc1ccc(-c2oc3c(cc4oc(-c5ccc(O)c(OC)c5)cc(=O)c4c3[O-])c2C(=O)c2c([O-])cc(O)cc2OC)cc1 ZINC000085611828 291979691 /nfs/dbraw/zinc/97/96/91/291979691.db2.gz PLGOTLHUIJLHAS-UHFFFAOYSA-N -2 0 596.544 5.952 1 0 biogenic,in-vitro KKAFRL CCCCc1nc(C)n(Cc2ccccc2C(=O)[O-])c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001535324 561676749 /nfs/dbraw/zinc/67/67/49/561676749.db2.gz ZGAFRHMPMVKTNA-UHFFFAOYSA-N -2 0 534.620 5.079 1 0 KKAFRL O=C([O-])c1ccc(C[C@@](Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(C(=O)c2ccccc2)c2ccccc2)cc1 ZINC000001547441 561677283 /nfs/dbraw/zinc/67/72/83/561677283.db2.gz NAUCBJQHAWOWPM-LJAQVGFWSA-N -2 0 550.494 6.218 1 0 KKAFRL Cn1cnc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)c1 ZINC000003815636 561682878 /nfs/dbraw/zinc/68/28/78/561682878.db2.gz IMXXWUHDQINZEB-SANMLTNESA-N -2 0 523.655 5.105 1 0 KKAFRL CCCCCc1nc(SCc2ccc(-c3ccccc3C(=O)[O-])cc2)nn1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000003922085 561685902 /nfs/dbraw/zinc/68/59/02/561685902.db2.gz LTBJILXZVCXMEG-UHFFFAOYSA-N -2 0 591.733 8.082 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2F)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000003932541 561687760 /nfs/dbraw/zinc/68/77/60/561687760.db2.gz KJWNGPMMDUSFKF-KQHLWHNISA-N -2 0 680.733 5.629 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC2CCCCCC2)cc(C(=O)[O-])c1 ZINC000003935406 561688342 /nfs/dbraw/zinc/68/83/42/561688342.db2.gz QEMXANBBCKMRJT-OZWHXCSWSA-N -2 0 713.831 6.359 1 0 KKAFRL CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(CN(CC(=O)[O-])CC(=O)[O-])cc3)cc2)[C@H]1O ZINC000003985313 561692757 /nfs/dbraw/zinc/69/27/57/561692757.db2.gz SHYDCNJXLFKJLE-FZNHDDJXSA-N -2 0 694.891 5.950 1 0 KKAFRL O=C([O-])C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1-c1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000013781079 561729302 /nfs/dbraw/zinc/72/93/02/561729302.db2.gz UGDVRQDJAXRJNJ-KOSHJBKYSA-N -2 0 517.833 5.848 1 0 KKAFRL COc1ccc2c([O-])c([C@@H](c3cccc([N-]S(=O)(=O)c4cccc5cccnc54)c3)C3CC3)c(=O)oc2c1 ZINC000014943332 561741375 /nfs/dbraw/zinc/74/13/75/561741375.db2.gz VIWOOVZGEDFUGH-RUZDIDTESA-N -2 0 528.586 5.398 1 0 KKAFRL CC(C)c1c(S(=O)(=O)[N-]c2ccccc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000014208917 561737702 /nfs/dbraw/zinc/73/77/02/561737702.db2.gz GGTAZNWAYMFTSE-KAYWLYCHSA-N -2 0 612.695 6.001 1 0 KKAFRL 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 ZINC000014943032 561740591 /nfs/dbraw/zinc/74/05/91/561740591.db2.gz IDGXIXSKISLYAC-VERRDANPSA-N -2 0 502.692 5.269 1 0 KKAFRL COC(=O)c1ccc([C@](C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)n2nnc3ccccc32)cc1 ZINC000014953986 561746904 /nfs/dbraw/zinc/74/69/04/561746904.db2.gz GWWTUJWRRCTCSI-ZOJQDHNRSA-N -2 0 603.562 6.535 1 0 KKAFRL CN(c1ccc(-c2sc(C(=O)[O-])c(OCC(=O)[O-])c2Br)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000014955147 561747280 /nfs/dbraw/zinc/74/72/80/561747280.db2.gz XZXRRLCYZMHHQT-UHFFFAOYSA-N -2 0 594.383 5.183 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc([C@H](c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)[C@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989073 561764485 /nfs/dbraw/zinc/76/44/85/561764485.db2.gz YJMPYOYPEFGAPW-ACHIHNKUSA-N -2 0 649.598 6.927 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(C[C@@](CCCc2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025992179 561764798 /nfs/dbraw/zinc/76/47/98/561764798.db2.gz DIGCHRPBTQFUGF-LJAQVGFWSA-N -2 0 547.542 6.668 1 0 KKAFRL O=S(=O)([O-])c1cccc2ccc(OS(=O)(=O)c3cccc4c3cccc4S(=O)(=O)Oc3ccc4cccc(S(=O)(=O)[O-])c4c3)cc21 ZINC000026161737 561768691 /nfs/dbraw/zinc/76/86/91/561768691.db2.gz UJPLOPRQQCXUJY-UHFFFAOYSA-N -2 0 700.746 5.175 1 0 KKAFRL CN(Cc1cccc(Oc2ccccc2)c1)C(=O)[C@@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@H]1C(=O)N(C)Cc1cccc(Oc2ccccc2)c1 ZINC000026251283 561774089 /nfs/dbraw/zinc/77/40/89/561774089.db2.gz LVDRWZLQDGMZKC-YDPTYEFTSA-N -2 0 622.674 5.536 1 0 KKAFRL CC(C)CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@H]1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)CC(C)C ZINC000026254493 561774782 /nfs/dbraw/zinc/77/47/82/561774782.db2.gz ZXCUOCHXNYWBBG-ZQWQDMLBSA-N -2 0 706.836 7.588 1 0 in-vitro KKAFRL CCCN(C/C=C(\C)CCC=C(C)C)C(=O)[C@@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@H]1C(=O)N(C/C=C(\C)CCC=C(C)C)CCC ZINC000026264325 561776091 /nfs/dbraw/zinc/77/60/91/561776091.db2.gz DLLSYRQYUVKXTK-UMERNZKGSA-N -2 0 586.814 6.497 1 0 KKAFRL CN(Cc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@H]1C(=O)N(C)Cc1ccc(-c2ccccc2)cc1 ZINC000026266912 561776489 /nfs/dbraw/zinc/77/64/89/561776489.db2.gz XEDQHOBKNDGLRN-YDPTYEFTSA-N -2 0 590.676 5.285 1 0 KKAFRL CCC1=C(c2ccc(OCCCC(=O)[O-])c(Cl)c2Cl)O[C@@](CC)(C(=O)c2ccc(OCCCC(=O)[O-])c(Cl)c2Cl)CC1 ZINC000026487380 561792607 /nfs/dbraw/zinc/79/26/07/561792607.db2.gz JOBAYPRJZZWODS-SSEXGKCCSA-N -2 0 662.390 8.751 1 0 KKAFRL CCC1=C(c2ccc(OCCCC(=O)[O-])c(Cl)c2Cl)O[C@](CC)(C(=O)c2ccc(OCCCC(=O)[O-])c(Cl)c2Cl)CC1 ZINC000026487385 561792633 /nfs/dbraw/zinc/79/26/33/561792633.db2.gz JOBAYPRJZZWODS-PMERELPUSA-N -2 0 662.390 8.751 1 0 KKAFRL O=C([O-])c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2cccs2)nn1C[C@H]1CCC[C@H](C(=O)[O-])C1 ZINC000026575493 561799154 /nfs/dbraw/zinc/79/91/54/561799154.db2.gz BJMVDHLIEILKHD-KBPBESRZSA-N -2 0 502.976 5.174 1 0 KKAFRL O=C([O-])CCc1cc(C(=O)c2cccc(C(=O)[O-])c2)ccc1OCCCCCCc1ccc(Cl)cc1 ZINC000026719731 561814943 /nfs/dbraw/zinc/81/49/43/561814943.db2.gz JIVSRWPXPIGCSO-UHFFFAOYSA-N -2 0 508.998 6.468 1 0 KKAFRL CSc1ccc(/C=C/CCCCOc2ccc(C(=O)c3cccc(C(=O)[O-])c3)cc2CCC(=O)[O-])cc1 ZINC000026724949 561815815 /nfs/dbraw/zinc/81/58/15/561815815.db2.gz PDQFOBLIIHWAGR-QPJJXVBHSA-N -2 0 518.631 6.617 1 0 KKAFRL CCCc1c(OCCCCCCc2cccc(OCCCC(=O)[O-])c2CCC(=O)[O-])ccc2c1OCCC2=O ZINC000026729558 561816519 /nfs/dbraw/zinc/81/65/19/561816519.db2.gz DPSWGWQQZUJUOL-UHFFFAOYSA-N -2 0 540.653 6.047 1 0 KKAFRL C[C@@H](CC(=O)[O-])CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C ZINC000026834683 561823857 /nfs/dbraw/zinc/82/38/57/561823857.db2.gz DYVYUYVXMSVHFG-FSIFQILFSA-N -2 0 586.854 8.365 1 0 KKAFRL CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C(C(=O)[O-])=C(C(=O)[O-])N1Cc1cccc(Cl)c1Cl ZINC000027078740 561834658 /nfs/dbraw/zinc/83/46/58/561834658.db2.gz SBPRAASUBVBZQV-IBGZPJMESA-N -2 0 538.811 5.895 1 0 KKAFRL O=C([O-])c1ccccc1-c1ccc(CSc2nc(Cc3ccccc3)nn2Cc2ccc(-c3ccccc3C(=O)[O-])cc2)cc1 ZINC000027209345 561846701 /nfs/dbraw/zinc/84/67/01/561846701.db2.gz QJYRAKFZJTUERM-UHFFFAOYSA-N -2 0 611.723 7.940 1 0 KKAFRL O=C([O-])c1ccc(S(=O)(=O)Cc2cccc([C@@H](c3c(=O)oc4c(c3[O-])CCCCCC4)C3CC3)c2)cc1 ZINC000027330097 561854649 /nfs/dbraw/zinc/85/46/49/561854649.db2.gz DJIHQKUFYTXKJR-VWLOTQADSA-N -2 0 522.619 5.218 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC2CCCCC2)cc(C(=O)[O-])c1 ZINC000027435222 561859997 /nfs/dbraw/zinc/85/99/97/561859997.db2.gz URHMUXWEQPHCTI-ZANNYHEWSA-N -2 0 699.804 5.969 1 0 KKAFRL CCCSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)s[n-]2)cc1 ZINC000027561624 561870716 /nfs/dbraw/zinc/87/07/16/561870716.db2.gz ZDUBFJKUNRUTLJ-UHFFFAOYSA-N -2 0 502.621 5.764 1 0 KKAFRL [O-]c1c(Br)c(Br)c(Br)cc1Nc1cc(Br)c(Br)c(Br)c1[O-] ZINC000027562716 561871011 /nfs/dbraw/zinc/87/10/11/561871011.db2.gz VJQKZSPSPGXFNO-UHFFFAOYSA-N -2 0 674.601 7.416 1 0 KKAFRL CSCC[C@@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](COc1ccccc1)C(=O)[O-])C(=O)[O-] ZINC000027767481 561884784 /nfs/dbraw/zinc/88/47/84/561884784.db2.gz IBZFHGYXPGVJDB-CMTIAEDTSA-N -2 0 535.662 5.005 1 0 KKAFRL O=C([O-])COc1c(Br)c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4Cl)CC3)c2)sc1C(=O)[O-] ZINC000028711554 561952032 /nfs/dbraw/zinc/95/20/32/561952032.db2.gz XFJJNGDTJHVAME-UHFFFAOYSA-N -2 0 643.965 5.399 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H]2Cc3ccccc3CCCN2C(=O)c2cc3nc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000028756108 561956058 /nfs/dbraw/zinc/95/60/58/561956058.db2.gz GWUWNWCPCJCOPC-LGCQJYLJSA-N -2 0 703.796 5.544 1 0 KKAFRL O=C(N[C@H](/C=C1\CCC[C@H]1C(=O)NCCc1c[nH]c2ccccc12)COP(=O)([O-])[O-])OCC1c2ccccc2-c2ccccc21 ZINC000028961283 561984189 /nfs/dbraw/zinc/98/41/89/561984189.db2.gz TXHBVFNPFKJFNF-LTXCWQKFSA-N -2 0 629.650 5.570 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3sccc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000028965269 561984835 /nfs/dbraw/zinc/98/48/35/561984835.db2.gz FZTCXGOTDVRAFA-PGPOWNPESA-N -2 0 679.795 6.224 1 0 KKAFRL O=C(CCCC(=O)Nc1cc(Br)c([O-])c(Br)c1)Nc1cc(Br)c([O-])c(Br)c1 ZINC000029050829 561994193 /nfs/dbraw/zinc/99/41/93/561994193.db2.gz UGQVQKWFSUKLCH-UHFFFAOYSA-N -2 0 629.925 5.895 1 0 KKAFRL O=C(CCC(=O)Nc1cc(Br)c([O-])c(Br)c1)Nc1cc(Br)c([O-])c(Br)c1 ZINC000029050965 561994383 /nfs/dbraw/zinc/99/43/83/561994383.db2.gz AMXAFWSAHLOCIL-UHFFFAOYSA-N -2 0 615.898 5.505 1 0 KKAFRL O=C([O-])CCSC(SCCC(=O)[O-])c1cc(C(F)(F)F)ccc1CCCCCCCCc1ccccc1 ZINC000029234433 562009509 /nfs/dbraw/zinc/00/95/09/562009509.db2.gz NHNMQZGEZGQBBW-UHFFFAOYSA-N -2 0 556.712 8.246 1 0 KKAFRL C[C@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc(Cl)cc1)N(Cc1ccc2ccccc2c1)C(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000029249853 562011098 /nfs/dbraw/zinc/01/10/98/562011098.db2.gz OPDUZLOYSYAFSL-ICZCYWTPSA-N -2 0 625.121 7.804 1 0 KKAFRL O=C([O-])Cc1csc(NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](COc2ccccc2)C(=O)[O-])n1 ZINC000029306504 562011702 /nfs/dbraw/zinc/01/17/02/562011702.db2.gz UJGXKKUPVPWGQJ-RPWUZVMVSA-N -2 0 544.629 5.405 1 0 KKAFRL O=C([O-])CCC[C@H](O)[C@@H](/C=C\c1ccccc1OCCCCOc1ccccc1)Sc1ccc(C(=O)[O-])cc1 ZINC000029321458 562013021 /nfs/dbraw/zinc/01/30/21/562013021.db2.gz MKIVOQUHWWFPIM-TUFYWOIXSA-N -2 0 550.673 6.413 1 0 KKAFRL O=C([O-])CCC[C@H](/C=C\Cc1ccc(OCCCCOc2ccccc2)cc1)Sc1ccc(C(=O)[O-])cc1 ZINC000029320477 562013033 /nfs/dbraw/zinc/01/30/33/562013033.db2.gz FHPLTGVNUCDXFT-NWYKIPHHSA-N -2 0 534.674 7.137 1 0 KKAFRL O=C([O-])CCC[C@H](O)[C@@H](/C=C\CCCCCCCCCc1ccccc1)Sc1ccc(C(=O)[O-])cc1 ZINC000029321061 562013096 /nfs/dbraw/zinc/01/30/96/562013096.db2.gz DMBWGVJFKNBDQZ-ZRTRUNILSA-N -2 0 512.712 7.381 1 0 KKAFRL O=C([O-])CCC[C@H](O)[C@@H](/C=C\CCCCCCCCCCCCCc1ccccc1)Sc1ccc(C(=O)[O-])cc1 ZINC000029321509 562013109 /nfs/dbraw/zinc/01/31/09/562013109.db2.gz UFSQWQQJCSNFMA-BPRKMHPJSA-N -2 0 568.820 8.941 1 0 KKAFRL COc1ccc(C(=O)N[C@@H](Cc2ccccc2)[P@](=O)([O-])CC2(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])CCCC2)cc1 ZINC000029389996 562017137 /nfs/dbraw/zinc/01/71/37/562017137.db2.gz DDPRVUSBUYNRTG-XZWHSSHBSA-N -2 0 631.666 5.118 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2cccc(OCCOc3cc(C(=O)[O-])ccc3OCCn3ccnc3)c2)O[C@@H]1c1ccccc1O ZINC000029392550 562017701 /nfs/dbraw/zinc/01/77/01/562017701.db2.gz YNDBUSZDPMNZOU-UMRUFFLZSA-N -2 0 658.704 6.038 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2ccccc2OCCOc2cc(C(=O)[O-])ccc2OCCn2ccnc2)O[C@@H]1c1ccccc1O ZINC000029392547 562017724 /nfs/dbraw/zinc/01/77/24/562017724.db2.gz GJSZDERTNPFMPW-AZJUMMGDSA-N -2 0 658.704 6.038 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](CCCCCOc2ccc(/C(=C\CCCCC(=O)[O-])c3cccnc3)cc2)O[C@@H]1c1ccccc1O ZINC000029397054 562018876 /nfs/dbraw/zinc/01/88/76/562018876.db2.gz PWTMNISPNXXBQR-NFFBXMDYSA-N -2 0 657.804 8.345 1 0 KKAFRL O=C([O-])CCNC(=O)[C@H](Cc1ccc(Oc2ccccc2)cc1)C[C@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)[O-] ZINC000029413768 562022415 /nfs/dbraw/zinc/02/24/15/562022415.db2.gz YVVRLTRKUBIADG-SXOMAYOGSA-N -2 0 567.638 6.354 1 0 KKAFRL O=C([O-])CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](Cc1ccc(-c2nccs2)cc1)C(=O)[O-] ZINC000029417383 562023129 /nfs/dbraw/zinc/02/31/29/562023129.db2.gz CWOOXUAFDTVTKY-KAYWLYCHSA-N -2 0 542.657 5.560 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](OC(=O)COCC(=O)[O-])C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000029550232 562030787 /nfs/dbraw/zinc/03/07/87/562030787.db2.gz VMILUZTZBYEMRC-SQUKDTIISA-N -2 0 572.783 6.886 1 0 KKAFRL COc1ccc(/C=C/c2ccc(/C=C/c3ccc(OC)c(C(=O)[O-])c3)c(I)c2)cc1C(=O)[O-] ZINC000029553062 562031441 /nfs/dbraw/zinc/03/14/41/562031441.db2.gz VBKPAELBRQCOJD-PRKJJMSOSA-N -2 0 556.352 6.046 1 0 KKAFRL CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000029555321 562031899 /nfs/dbraw/zinc/03/18/99/562031899.db2.gz WCUHKCCFNMZDPR-SVBPBHIXSA-N -3 0 701.676 5.077 1 0 KKAFRL CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCCCO[P@@](=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000034803329 562042613 /nfs/dbraw/zinc/04/26/13/562042613.db2.gz JZOFQGPNWKSGOW-GCAACYRWSA-N -3 0 655.854 7.908 1 0 KKAFRL O=C([O-])c1cc2nc(-c3ccc(OCc4cccc(C(F)(F)F)c4)cc3)c(C3CCCCC3)c(=O)n2[n-]1 ZINC000034820300 562043570 /nfs/dbraw/zinc/04/35/70/562043570.db2.gz CMUAPQGSEOWGFL-UHFFFAOYSA-N -2 0 511.500 6.033 1 0 KKAFRL CC[C@H](CS[C@@H](CCc1ccccc1C(=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-] ZINC000036268394 562052476 /nfs/dbraw/zinc/05/24/76/562052476.db2.gz RVWMQMVTYOTHNP-OLILMLBXSA-N -2 0 564.103 7.683 1 0 KKAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-] ZINC000013516422 560218328 /nfs/dbraw/zinc/21/83/28/560218328.db2.gz JMVSBFJBMXQNJW-FZKBJVPYSA-N -3 0 518.568 8.085 1 0 in-vitro KKAFRL O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cc(-c2ccccc2)no1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000043312770 562647620 /nfs/dbraw/zinc/64/76/20/562647620.db2.gz YJNWDJIIFRGLRO-FFYHKYONSA-N -2 0 695.709 6.078 1 0 KKAFRL CC(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](O)[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000044351382 562654628 /nfs/dbraw/zinc/65/46/28/562654628.db2.gz MYGOSFLYSKNPPC-PFXUIZMDSA-N -2 0 580.806 5.066 1 0 KKAFRL CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)[O-])c2)c([N-]S(=O)(=O)c2cc(C)c(Cl)cc2Cl)c1 ZINC000049679642 562668965 /nfs/dbraw/zinc/66/89/65/562668965.db2.gz YCVNCIQWEODZQW-UHFFFAOYSA-N -2 0 571.866 5.925 1 0 KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCO4)cc(-c3ccccc3F)c2)c1CCC(=O)[O-] ZINC000049775293 562678966 /nfs/dbraw/zinc/67/89/66/562678966.db2.gz WMYNTTGGSSIVHK-UHFFFAOYSA-N -2 0 642.720 8.331 1 0 KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)[O-] ZINC000049775330 562679011 /nfs/dbraw/zinc/67/90/11/562679011.db2.gz RDVXKYQJMAGJEF-UHFFFAOYSA-N -2 0 624.730 8.192 1 0 KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCCO4)cc(-c3ccc4c(c3)OCCO4)c2)c1CCC(=O)[O-] ZINC000049777816 562680571 /nfs/dbraw/zinc/68/05/71/562680571.db2.gz OWRSXPKDANYYNU-UHFFFAOYSA-N -2 0 696.793 8.006 1 0 KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccsc3)c2)c1CCC(=O)[O-] ZINC000049784751 562683774 /nfs/dbraw/zinc/68/37/74/562683774.db2.gz XVSHHRQNCFNYSG-UHFFFAOYSA-N -2 0 592.779 8.586 1 0 KKAFRL C[C@]1([C@@H]2CC[C@]3(COS(=O)(=O)[O-])CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]6CC[C@]54C)[C@@H]23)CC1(Cl)Cl ZINC000049786110 562684268 /nfs/dbraw/zinc/68/42/68/562684268.db2.gz KDWMSHFUPCPIMZ-SQRHEUOVSA-N -2 0 685.773 7.659 1 0 KKAFRL CC(=O)CC[C@H]1[C@](C)(C(=O)Cc2cc(OS(=O)(=O)[O-])ccc2OS(=O)(=O)[O-])CCC[C@@]1(C)CC[C@@]1(O)[C@H](C)CC[C@@H]2OC(C)(C)CCC[C@@]21C ZINC000049823137 562687023 /nfs/dbraw/zinc/68/70/23/562687023.db2.gz AVUDWUZSFCWKAL-AETFWWFYSA-N -2 0 744.966 6.639 1 0 KKAFRL CC(C)C(C)(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000049898383 562692505 /nfs/dbraw/zinc/69/25/05/562692505.db2.gz OMVMXVQXKFNILT-MHVNDAQWSA-N -3 0 716.978 6.164 1 0 KKAFRL COC(=O)Cc1ccc([N-]S(=O)(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1 ZINC000049898430 562692541 /nfs/dbraw/zinc/69/25/41/562692541.db2.gz OTJAFVIFFQBYTJ-FQLXRVMXSA-N -2 0 684.758 5.717 1 0 KKAFRL CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](OP(=O)([O-])[O-])CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]1C(C)=C[C@H](OP(=O)([O-])[O-])CC1(C)C ZINC000049937006 562694917 /nfs/dbraw/zinc/69/49/17/562694917.db2.gz JNVAOXRVXYBACB-WTAPCXIZSA-N -4 0 728.844 10.637 1 0 KKAFRL [O-]c1c(Cl)cc(C(c2cc(Cl)c([O-])c(Cl)c2)[C@H](c2cc(Cl)c([O-])c(Cl)c2)c2cccc(O)c2Cl)cc1Cl ZINC000049949698 562695733 /nfs/dbraw/zinc/69/57/33/562695733.db2.gz SCDFOCUXYNCYDM-JOCHJYFZSA-N -3 0 639.573 10.047 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C[C@H]1CC(c2ccccc2)=NO1)C[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000058482448 562698035 /nfs/dbraw/zinc/69/80/35/562698035.db2.gz REYZTLDFNDLPPL-BMSLBARXSA-N -2 0 736.762 6.245 1 0 KKAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[P@@](=O)([O-])O[P@](=O)([O-])C[P@]1(=O)[O-] ZINC000058513489 562698465 /nfs/dbraw/zinc/69/84/65/562698465.db2.gz WKQOUNMEXRRCNB-NLWVVMTCSA-N -3 0 644.707 10.930 1 0 KKAFRL O=C([O-])c1ccc2[nH]c(-c3ccc(OCCCCCOc4ccc(-c5nc6cc(C(=O)[O-])ccc6[nH]5)cc4)cc3)nc2c1 ZINC000059226591 562701909 /nfs/dbraw/zinc/70/19/09/562701909.db2.gz JGXCJNXVYFVPMR-UHFFFAOYSA-N -2 0 576.609 6.798 1 0 KKAFRL CCCCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)[O-])c1)c(C(=O)[O-])n2Cc1cc2c(cc1CC)OCO2 ZINC000064512459 562706229 /nfs/dbraw/zinc/70/62/29/562706229.db2.gz KAAWXPGZQHJMQL-UHFFFAOYSA-N -2 0 557.599 5.507 1 0 KKAFRL C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H]5CCCC[C@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000071318931 562718707 /nfs/dbraw/zinc/71/87/07/562718707.db2.gz AGWMLHOAKFTMPH-HHAXZDJYSA-N -2 0 530.746 6.949 1 0 KKAFRL CCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)[O-])cc4)ccc3COc3ccc(C(=O)C(=O)[O-])cc3)cc2)cc1 ZINC000072170118 562730261 /nfs/dbraw/zinc/73/02/61/562730261.db2.gz VIIXHWYAUWYXPH-UHFFFAOYSA-N -2 0 673.674 6.986 1 0 KKAFRL O=C([O-])CC[C@@H](NC(=O)c1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1)C(=O)[O-] ZINC000073409227 562738733 /nfs/dbraw/zinc/73/87/33/562738733.db2.gz QKEWUYZUXTWZJS-HXUWFJFHSA-N -2 0 538.482 5.107 1 0 KKAFRL CC(C)c1ccc(S(=O)(=O)[N-]c2nc([N-]S(=O)(=O)c3ccc(C(C)C)cc3)nc(-c3ccc4c(c3)OCO4)n2)cc1 ZINC000082158210 562741102 /nfs/dbraw/zinc/74/11/02/562741102.db2.gz NRTMELJUROBTDC-UHFFFAOYSA-N -2 0 595.703 5.116 1 0 KKAFRL 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 ZINC000082186186 562742426 /nfs/dbraw/zinc/74/24/26/562742426.db2.gz PUOQHFWXBKTHST-PPKVXKFUSA-N -2 0 632.835 5.006 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C[C@@H]1CC(c2ccc(C(F)(F)F)cc2)=NO1)C[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000095536836 562754237 /nfs/dbraw/zinc/75/42/37/562754237.db2.gz QNKOPOVZWSEPHB-GJUZSNCSSA-N -2 0 804.759 7.264 1 0 KKAFRL CO[C@H](CC(C)C)c1ccc2ccc(-c3ccc([C@@](Cc4ccc(C(F)(F)P(=O)([O-])[O-])cc4)(c4ccccc4)n4nnc5ccccc54)cc3)c(P(=O)([O-])[O-])c2n1 ZINC000095537346 562754344 /nfs/dbraw/zinc/75/43/44/562754344.db2.gz QMJPTLBHDYKKJF-XQUWYEIYSA-N -4 0 812.747 8.445 1 0 KKAFRL O=C(Nc1cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)c1)c1ccc2ccccc2c1 ZINC000095539525 562755130 /nfs/dbraw/zinc/75/51/30/562755130.db2.gz SDMMGRCOBRYVLD-UHFFFAOYSA-N -2 0 745.791 7.397 1 0 KKAFRL O=C(Nc1ccc2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)[O-])cc3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)[O-])cc3)cc2c1 ZINC000095540180 562755548 /nfs/dbraw/zinc/75/55/48/562755548.db2.gz GUJLWMGIZJPLFV-UHFFFAOYSA-N -3 0 782.856 5.732 1 0 KKAFRL Cc1cc(C)c(C(C)(C)CC(=O)n2cc(C[C@@](C)(NC(=O)OCc3cc4ccccc4o3)C(=O)N[C@H](C)c3ccccc3)c3ccccc32)c(OP(=O)([O-])[O-])c1 ZINC000095540342 562755688 /nfs/dbraw/zinc/75/56/88/562755688.db2.gz NGYHTTLOUTUGOJ-WXTZLZKPSA-N -2 0 779.827 8.589 1 0 KKAFRL O=c1cc(-c2ccc(OCCOCCOCCOCCOCCOc3ccc(-c4cc(=O)c5c(O)cc([O-])cc5o4)cc3)cc2)oc2cc([O-])cc(O)c12 ZINC000095541487 562756130 /nfs/dbraw/zinc/75/61/30/562756130.db2.gz YUUNCAZZXOBCDQ-UHFFFAOYSA-N -2 0 742.730 5.580 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCc2ccc3ccccc3c2)cc(C(=O)[O-])c1 ZINC000095550623 562760284 /nfs/dbraw/zinc/76/02/84/562760284.db2.gz FEWIIHAXTSMYHS-UHGGYNMSSA-N -2 0 743.816 6.742 1 0 KKAFRL COc1cc(OCCCOCCCOc2cc(F)cc(-c3ccc(C(=O)[O-])cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 ZINC000095596873 562777130 /nfs/dbraw/zinc/77/71/30/562777130.db2.gz RURQJJOUTTZWRV-UHFFFAOYSA-N -2 0 700.141 6.327 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095607723 562783067 /nfs/dbraw/zinc/78/30/67/562783067.db2.gz WJZTYIGLBOSSFO-ZCNQTVIISA-N -2 0 788.639 6.095 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095609785 562783990 /nfs/dbraw/zinc/78/39/90/562783990.db2.gz BNFRIDBZBVFJIR-JLVLYSSMSA-N -2 0 765.907 6.995 1 0 KKAFRL O=C([O-])c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1C(=O)[O-] ZINC000095611481 562785073 /nfs/dbraw/zinc/78/50/73/562785073.db2.gz HMOZNQRMMQTHID-QSABRTETSA-N -2 0 751.880 6.605 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095614663 562786798 /nfs/dbraw/zinc/78/67/98/562786798.db2.gz OVTIIUFRQNZQPR-RZSJVKAFSA-N -2 0 767.879 6.311 1 0 KKAFRL O=C([O-])c1cc(NS(=O)(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(S(=O)(=O)Nc6ccc(Cl)c(C(=O)[O-])c6)cc5c4)cc3c2)ccc1Cl ZINC000095614851 562786921 /nfs/dbraw/zinc/78/69/21/562786921.db2.gz ALVMKVCSVIBRAY-UHFFFAOYSA-N -4 0 779.636 7.942 1 0 KKAFRL C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1cccc(C(=O)[O-])c1)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000096171979 562791207 /nfs/dbraw/zinc/79/12/07/562791207.db2.gz VZLQJRCXTLNJEC-UUSHMUHQSA-N -2 0 640.818 5.080 1 0 KKAFRL C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccccc1C(=O)[O-])C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000096171978 562791208 /nfs/dbraw/zinc/79/12/08/562791208.db2.gz PBUKGPWGTDYQKW-STPRTSTOSA-N -2 0 640.818 5.080 1 0 KKAFRL COc1c(OC)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3OC)c(C(=O)[O-])c(OC)c(OC)c4C(C)C)c(OC)c2c1C(=O)[O-] ZINC000096906706 562798827 /nfs/dbraw/zinc/79/88/27/562798827.db2.gz ATUBEDZKWCOEDS-UHFFFAOYSA-N -2 0 634.722 7.972 1 0 KKAFRL O=C([O-])CCC(=O)N1N=C(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1ccc(C(=O)[O-])cc1 ZINC000096934665 562803930 /nfs/dbraw/zinc/80/39/30/562803930.db2.gz VEHLOEWERQVUHX-HSZRJFAPSA-N -2 0 543.963 5.089 1 0 KKAFRL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2C)c1=O)c1ccccc1O ZINC000100471069 562807144 /nfs/dbraw/zinc/80/71/44/562807144.db2.gz BORCESQTPHKPLS-NSOVKSMOSA-N -2 0 508.622 5.787 3 0 KKAFRL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc4ccccc4n3)c1)C1CC1)CCCCCC2 ZINC000100764123 562807749 /nfs/dbraw/zinc/80/77/49/562807749.db2.gz SDTMABKCCPYZQD-MHZLTWQESA-N -2 0 530.646 5.895 1 0 KKAFRL O=c1cc(C(CC2CC2)CC2CC2)oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1)C1CC1 ZINC000101258711 562810063 /nfs/dbraw/zinc/81/00/63/562810063.db2.gz UGLFTGRWLZUBNO-SSEXGKCCSA-N -2 0 570.711 6.920 1 0 KKAFRL Cc1ccc(C(c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)cc1 ZINC000102949004 562813647 /nfs/dbraw/zinc/81/36/47/562813647.db2.gz PFUQYFRSESPDAR-UHFFFAOYSA-N -2 0 576.652 7.195 1 0 KKAFRL Cc1ccc([N-]C(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)[N-]c3ccc(C)cc3)n2)cc1 ZINC000103289855 562824107 /nfs/dbraw/zinc/82/41/07/562824107.db2.gz RYPLFVNQGJNNFA-UHFFFAOYSA-N -2 0 548.788 7.519 1 0 KKAFRL CCOc1ccc([N-]C(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)[N-]c3ccc(OCC)cc3)n2)cc1 ZINC000103293925 562824365 /nfs/dbraw/zinc/82/43/65/562824365.db2.gz DFLGVVHVIBEDTA-UHFFFAOYSA-N -2 0 608.840 7.699 1 0 KKAFRL O=C(Nc1ccc(C2CCCCC2)cc1)c1nc(-c2cccc3ccccc32)oc1Cc1ccc(OP(=O)([O-])[O-])cc1 ZINC000118363869 562830240 /nfs/dbraw/zinc/83/02/40/562830240.db2.gz VDQGWSJTSFBUOM-UHFFFAOYSA-N -2 0 582.593 7.857 1 0 KKAFRL CC(=O)O[C@H](CCC(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118919708 562830844 /nfs/dbraw/zinc/83/08/44/562830844.db2.gz RLMKHJDWNLWSHO-NVZXRISKSA-N -2 0 622.843 5.635 1 0 KKAFRL O=C([O-])CCCN1C[C@H](c2nnn[n-]2)Oc2c(/C=C/c3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000140022999 562832877 /nfs/dbraw/zinc/83/28/77/562832877.db2.gz ULSLRSDZZLBPFE-ZUMFDBBVSA-N -2 0 539.636 5.577 1 0 KKAFRL Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc(P(=O)([O-])[O-])ccc43)s2)c1 ZINC000141953702 562833855 /nfs/dbraw/zinc/83/38/55/562833855.db2.gz PZKZIBJVXYPHOW-XMMPIXPASA-N -2 0 562.510 5.046 1 0 KKAFRL O=C([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccc(-c4ccc(-c5[nH]c(-c6ccc(C(=O)[O-])cc6)nc5-c5ccccc5)cc4)cc3)[nH]2)cc1 ZINC000150490282 562843440 /nfs/dbraw/zinc/84/34/40/562843440.db2.gz GXRUWXQJEVKSSC-UHFFFAOYSA-N -2 0 678.748 10.198 1 0 KKAFRL C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](C=C(c5cccc6cc(S(=O)(=O)[O-])ccc65)c5cccc6cc(S(=O)(=O)[O-])ccc65)CC[C@@]43C)[C@@H]1CCC2=O ZINC000150519427 562843469 /nfs/dbraw/zinc/84/34/69/562843469.db2.gz YHHIEZJRZIJPTM-XUCKILFISA-N -2 0 712.930 9.146 1 0 KKAFRL O=C(CS(=O)(=O)[N-]c1nc2ccc(Oc3ccccc3)cc2s1)C1=S(=O)([O-])N=C2Sc3cc(Oc4ccccc4)ccc3N2C1=O ZINC000150564602 562844960 /nfs/dbraw/zinc/84/49/60/562844960.db2.gz TURKHEFJECDNHR-SOYKGTTHSA-N -2 0 692.778 6.231 1 0 KKAFRL O=C(Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2c1 ZINC000150597392 562846796 /nfs/dbraw/zinc/84/67/96/562846796.db2.gz FVXWVBFIUQWDLF-UHFFFAOYSA-N -2 0 806.922 10.823 1 0 KKAFRL O=c1cc(-c2ccc(Oc3c([O-])cc4occ(-c5ccc(O)cc5)c(=O)c4c3[O-])cc2)oc2cc([O-])cc(O)c12 ZINC000238786280 562881213 /nfs/dbraw/zinc/88/12/13/562881213.db2.gz HLFVFEBKCLAGBY-UHFFFAOYSA-N -4 0 538.464 5.554 1 0 KKAFRL C[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000299839025 562888043 /nfs/dbraw/zinc/88/80/43/562888043.db2.gz WYKKIKDSCYIQQK-XGTDBYKVSA-N -2 0 738.962 10.123 1 0 KKAFRL O=C([O-])c1cc(-c2ccc(C(=O)NCc3ccc(-c4ccc(C(=O)[O-])o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 ZINC000299855821 562891757 /nfs/dbraw/zinc/89/17/57/562891757.db2.gz BQBFWMCVQWNCJQ-UHFFFAOYSA-N -2 0 610.837 7.086 1 0 KKAFRL CC/C(=C(/CC)c1ccc(OCCCCOS(=O)(=O)[O-])cc1)c1ccc(OCCCCOS(=O)(=O)[O-])cc1 ZINC000473149173 562901496 /nfs/dbraw/zinc/90/14/96/562901496.db2.gz IMRLJHVRTLNPMV-OCEACIFDSA-N -2 0 572.698 5.374 1 0 KKAFRL Cc1c2cc(Cl)ccc2sc1S(=O)(=O)[N-]c1ccc(N2CC[C@@H](C(=O)[O-])C2)c2ccccc12 ZINC000653822837 562914210 /nfs/dbraw/zinc/91/42/10/562914210.db2.gz PPNHEBZGMPVYOZ-OAHLLOKOSA-N -2 0 501.029 5.728 1 0 KKAFRL C[C@@]1(C(=O)[O-])CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@H]5CC[C@@]43C)[C@@H]2C1 ZINC000100777882 571826030 /nfs/dbraw/zinc/82/60/30/571826030.db2.gz CLXOLTFMHAXJST-UZUJLXMQSA-N -2 0 502.692 5.271 1 0 endogenous,in-man KKAFRL O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)[N-]c2nnc3c(Cl)cc(C(F)(F)F)cn23)c([S-])cc1Cl ZINC000001663288 561679338 /nfs/dbraw/zinc/67/93/38/561679338.db2.gz OLTBQEDLKGFSTL-UHFFFAOYSA-N -2 0 596.827 6.050 1 0 KKAFRL CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000003815637 561682846 /nfs/dbraw/zinc/68/28/46/561682846.db2.gz AJPKIPJBVMYDNN-DCFHFQCYSA-N -2 0 533.650 5.158 1 0 KKAFRL CC(C)(CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C)C(=O)[O-] ZINC000003965114 561691544 /nfs/dbraw/zinc/69/15/44/561691544.db2.gz VDGQBEZPWVNGEV-AFLQIOABSA-N -2 0 586.854 8.365 1 0 KKAFRL O=C([O-])c1cc(C(=CCC23CC4CC(CC(C4)C2)C3)c2cc(Cl)c(O)c(C(=O)[O-])c2)cc(Cl)c1O ZINC000005811267 561698493 /nfs/dbraw/zinc/69/84/93/561698493.db2.gz VXKCSFZYNLXYBI-UHFFFAOYSA-N -2 0 517.405 6.839 1 0 KKAFRL O=C(c1ccccc1)c1ccc(C(c2c(=O)oc3ccccc3c2[O-])c2c(=O)oc3ccccc3c2[O-])cc1 ZINC000005842334 561699277 /nfs/dbraw/zinc/69/92/77/561699277.db2.gz RWJGGLMZTPAXFX-UHFFFAOYSA-N -2 0 516.505 5.722 1 0 KKAFRL CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C(C(=O)[O-])=C(C(=O)[O-])N1Cc1ccccc1Cl ZINC000013553496 561718452 /nfs/dbraw/zinc/71/84/52/561718452.db2.gz OGNVEEJECPQOFF-FQEVSTJZSA-N -2 0 504.366 5.242 1 0 KKAFRL O=C([O-])c1ccc(S(=O)(=O)Nc2cccc([C@H](c3c(=O)oc4c(c3[O-])CCCCCC4)C3CC3)c2)cc1 ZINC000013761659 561727944 /nfs/dbraw/zinc/72/79/44/561727944.db2.gz AQDZSPFFMWBAMX-XMMPIXPASA-N -2 0 523.607 5.045 1 0 KKAFRL Cn1cnc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)c1 ZINC000013756567 561727257 /nfs/dbraw/zinc/72/72/57/561727257.db2.gz IMXXWUHDQINZEB-AREMUKBSSA-N -2 0 523.655 5.105 1 0 KKAFRL CC[C@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc([N-]S(=O)(=O)c3cccc4cccnc43)c2)C2CC2)c(=O)o1 ZINC000014943360 561741475 /nfs/dbraw/zinc/74/14/75/561741475.db2.gz UDNCOTKJZZVWPV-SLGOVJDISA-N -2 0 580.706 6.973 1 0 KKAFRL CC[C@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014294888 561739444 /nfs/dbraw/zinc/73/94/44/561739444.db2.gz AJPKIPJBVMYDNN-HRFSGMKKSA-N -2 0 533.650 5.158 1 0 KKAFRL COC(=O)c1ccc([C@@](C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)n2nnc3ccccc32)cc1 ZINC000014953982 561746910 /nfs/dbraw/zinc/74/69/10/561746910.db2.gz GWWTUJWRRCTCSI-AOCUTKQBSA-N -2 0 603.562 6.535 1 0 in-vitro KKAFRL CCCc1cc(-c2nc(C)c(C(=O)[O-])s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)[O-] ZINC000014977184 561752367 /nfs/dbraw/zinc/75/23/67/561752367.db2.gz FKPYJIJYMXBAFW-IBGZPJMESA-N -2 0 509.624 6.122 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(/C=C/C[C@@](Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025992377 561764830 /nfs/dbraw/zinc/76/48/30/561764830.db2.gz IQWGAAHPACZIDQ-UQXBXQHDSA-N -4 0 675.512 6.975 1 0 KKAFRL C[C@H]1Cc2c3c(ccc2OCc2ccc(C(=O)[O-])cn2)n(Cc2ccc(Cl)cc2)c(CC(C)(C)C(=O)[O-])c3S1 ZINC000026668156 561811650 /nfs/dbraw/zinc/81/16/50/561811650.db2.gz XYXZHIHCTXYGNY-KRWDZBQOSA-N -2 0 565.091 6.705 1 0 KKAFRL CC(C)/C=C\C[C@H](C)[C@H](C(=O)NCC(=O)[O-])N(CCc1c[nH]c2ccccc12)C(=O)c1cc(Br)cc(Br)c1[O-] ZINC000026723970 561815701 /nfs/dbraw/zinc/81/57/01/561815701.db2.gz JQSWEFWOIVHEJE-QGJDHNBQSA-N -2 0 663.407 5.891 1 0 KKAFRL O=S(=O)([O-])c1ccc2c(cccc2C(=CC2CCCCCCCCCCCCCC2)c2cccc3cc(S(=O)(=O)[O-])ccc32)c1 ZINC000026815527 561820141 /nfs/dbraw/zinc/82/01/41/561820141.db2.gz QOUQBMASDXORRS-UHFFFAOYSA-N -2 0 648.887 10.009 1 0 KKAFRL COc1ccc(CCCCCCCCOc2ccc(CSCc3ccccc3C(=O)[O-])nc2/C=C/C(=O)[O-])cc1 ZINC000026982965 561831599 /nfs/dbraw/zinc/83/15/99/561831599.db2.gz WYWILMKCRSVBHU-CZIZESTLSA-N -2 0 563.716 7.282 1 0 KKAFRL CCCC[C@@]1(OC(=O)CCC(=O)[O-])CC[C@]2(CC[C@H](C)[C@@H](CC[C@H](C)CC[C@H](O)[C@@H](C)CCC(=O)[O-])O2)O[C@H]1CC[C@H](C)CC(=O)[O-] ZINC000027075757 561834261 /nfs/dbraw/zinc/83/42/61/561834261.db2.gz VTTBEARHTCMGDR-OBCOWKRQSA-N -3 0 670.881 6.963 1 0 KKAFRL O=C([O-])CCSC(SCCC(=O)[O-])c1cccc([C@H]2C[C@H]2c2ccc3ccc(Cl)cc3n2)c1 ZINC000027216515 561848494 /nfs/dbraw/zinc/84/84/94/561848494.db2.gz YJUSEBIBBLROTM-WOJBJXKFSA-N -2 0 502.057 6.574 1 0 KKAFRL CN([C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)[O-])S(=O)(=O)c1ccc2ccccc2c1 ZINC000027309478 561850361 /nfs/dbraw/zinc/85/03/61/561850361.db2.gz PQNWKBRBHJLNTG-VMPREFPWSA-N -2 0 673.571 5.392 1 0 KKAFRL CCCCCCOc1cccc(C/C=C\[C@@H](SCc2ccc(C(=O)[O-])cc2OC)[C@@H](O)CCCC(=O)[O-])c1 ZINC000027747858 561883121 /nfs/dbraw/zinc/88/31/21/561883121.db2.gz QCLSAEDUXSXGBK-UIWKXDJQSA-N -2 0 544.710 6.369 1 0 KKAFRL CC(C)C[C@H](C[P@](=O)([O-])[C@@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000028256573 561911655 /nfs/dbraw/zinc/91/16/55/561911655.db2.gz YWWWPQSYVFKHCN-ZMAQEQNXSA-N -2 0 683.742 6.861 1 0 KKAFRL CC(C)C[C@@H](NC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)[O-])c(Oc2cccc3ccccc32)c1)C(=O)[O-] ZINC000028769204 561960755 /nfs/dbraw/zinc/96/07/55/561960755.db2.gz GAJYHMZKQAELNJ-RPWUZVMVSA-N -2 0 534.609 5.090 1 0 KKAFRL O=C([O-])COc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4nc(-c5ccc(F)cc5)c(-c5ccc(F)cc5)nc4c3)C(=O)[O-])c2c1 ZINC000028879864 561976512 /nfs/dbraw/zinc/97/65/12/561976512.db2.gz TYTGIYDAWKDGDF-LJAQVGFWSA-N -2 0 622.584 5.612 1 0 KKAFRL CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)NCc1ccc(C(=O)[O-])cc1 ZINC000028951281 561981596 /nfs/dbraw/zinc/98/15/96/561981596.db2.gz XMAQUFUGFLDCBG-VSGBNLITSA-N -2 0 616.686 5.690 1 0 KKAFRL [O-]c1c(Br)cc(Cc2cc(Br)c(O)c(Br)c2[O-])c(O)c1Br ZINC000028979757 561988288 /nfs/dbraw/zinc/98/82/88/561988288.db2.gz RDBMXGBCWNDMST-UHFFFAOYSA-N -2 0 547.819 5.150 1 0 KKAFRL COC(=O)C(C)(C)[C@@H]1CC[C@@]2(C)C3=CC[C@@]4(C(=O)[O-])CCC(C)(C)C[C@H]4[C@]3(C)CC[C@H]2[C@@]1(C)CC(=O)[O-] ZINC000029041852 561991138 /nfs/dbraw/zinc/99/11/38/561991138.db2.gz CFGMXWNECHFWQA-KPLJMOFYSA-N -2 0 516.719 6.727 1 0 KKAFRL O=C(Nc1cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)c1)c1cccc(F)c1 ZINC000029048400 561993555 /nfs/dbraw/zinc/99/35/55/561993555.db2.gz HJXZZZITACEZQJ-UHFFFAOYSA-N -2 0 713.721 6.382 1 0 KKAFRL O=C(Nc1cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)c1)c1ccco1 ZINC000029050394 561994198 /nfs/dbraw/zinc/99/41/98/561994198.db2.gz GFTSGGTXPHFCMQ-UHFFFAOYSA-N -2 0 685.692 5.836 1 0 KKAFRL O=C(Nc1cccc(NC(=O)c2cc(Br)c([O-])c(Br)c2)c1)c1cc(Br)c([O-])c(Br)c1 ZINC000029051102 561994381 /nfs/dbraw/zinc/99/43/81/561994381.db2.gz JSYOSYKZEMWCOB-UHFFFAOYSA-N -2 0 663.942 6.652 1 0 KKAFRL C[C@@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@@H]1C(=O)[O-] ZINC000029238366 562009949 /nfs/dbraw/zinc/00/99/49/562009949.db2.gz CXDSZFRIMJUZKT-SXSTWBSRSA-N -3 0 708.676 5.048 1 0 KKAFRL O=C([O-])CCC[C@H](O)[C@@H](/C=C\CCCCCCCCOc1ccccc1)Sc1ccc(C(=O)[O-])cc1 ZINC000029311101 562012106 /nfs/dbraw/zinc/01/21/06/562012106.db2.gz YWEOUCGYEPVPNW-KGATWZRMSA-N -2 0 514.684 6.827 1 0 KKAFRL CC(=O)O[C@H](CCCOC(=O)C[C@@H](OC(=O)CCCCCCCCCCOc1ccccc1)C(=O)OC(C(=O)[O-])C(=O)[O-])[C@H](C)Cc1ccccc1 ZINC000029342185 562015448 /nfs/dbraw/zinc/01/54/48/562015448.db2.gz FYAQTKSAFKYFLU-WDZQTAOZSA-N -2 0 728.832 6.093 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](CCOc2ccc(/C(=C\CCCCC(=O)[O-])c3cccnc3)cc2)O[C@@H]1c1ccccc1O ZINC000029347549 562016452 /nfs/dbraw/zinc/01/64/52/562016452.db2.gz ISRQCLLLNSCJNW-UFQQCYDWSA-N -2 0 615.723 7.174 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(C[P@@](=O)([O-])[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CCCC1 ZINC000029394493 562018201 /nfs/dbraw/zinc/01/82/01/562018201.db2.gz OHVUVBRAXNHMOZ-KYJUHHDHSA-N -2 0 631.666 5.606 1 0 KKAFRL O=C([O-])[C@H](Cc1ccc(-n2cccc2)cc1)C[C@@H](Cc1ccc(-n2cccc2)cc1)C(=O)NC1CCC(C(=O)[O-])CC1 ZINC000029414137 562022512 /nfs/dbraw/zinc/02/25/12/562022512.db2.gz WTZGDCJQLWHTGJ-REMUIPKLSA-N -2 0 567.686 5.520 1 0 KKAFRL O=C([O-])CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000029463646 562023543 /nfs/dbraw/zinc/02/35/43/562023543.db2.gz DWDVHKYYBWXMSS-IOWSJCHKSA-N -2 0 535.640 6.104 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC2CCCCCC2)cc(C(=O)[O-])c1 ZINC000029484408 562028027 /nfs/dbraw/zinc/02/80/27/562028027.db2.gz HOGQWIOINVOOBL-PMERELPUSA-N -2 0 624.694 5.244 1 0 KKAFRL COc1ccc(-c2cc(=O)c3c([O-])c4oc(C(=O)c5c([O-])cc(O)cc5OC)c(-c5ccc(O)c(OC)c5)c4cc3o2)cc1 ZINC000085611809 560069642 /nfs/dbraw/zinc/06/96/42/560069642.db2.gz HHHIETVLBCFJER-UHFFFAOYSA-N -2 0 596.544 5.952 1 0 biogenic,in-vitro KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccncc3)c2)c1CCC(=O)[O-] ZINC000043202977 562646943 /nfs/dbraw/zinc/64/69/43/562646943.db2.gz HCBQJHASLYAXLH-UHFFFAOYSA-N -2 0 582.697 7.253 1 0 KKAFRL CC(C)(CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2C4=CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C)C(=O)[O-] ZINC000044350709 562654390 /nfs/dbraw/zinc/65/43/90/562654390.db2.gz ORJPWUMIJUWQDR-SCYKBYHXSA-N -2 0 584.838 8.285 1 0 KKAFRL CC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OS(=O)(=O)[O-])[C@@](C)(COS(=O)(=O)[O-])[C@@H]1CC3 ZINC000044351671 562654801 /nfs/dbraw/zinc/65/48/01/562654801.db2.gz PEMJLSYSVHVJRQ-AJLKLXDGSA-N -2 0 618.855 6.365 1 0 KKAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)([O-])O[P@](=O)([O-])Cc1cccc(C(=O)c2ccccc2)c1 ZINC000049708929 562671108 /nfs/dbraw/zinc/67/11/08/562671108.db2.gz ZZDLZRXJBOZZAO-YNRWYYTJSA-N -2 0 560.564 8.156 1 0 KKAFRL COC(=O)c1cc(OC)cc([O-])c1C(=O)c1c(O)cc(C)c(C2=CC(C)(C)Oc3c(CC=C(C)C)cc(O)cc32)c1[O-] ZINC000049767976 562677744 /nfs/dbraw/zinc/67/77/44/562677744.db2.gz OKBVEGJXRLVXHT-UHFFFAOYSA-N -2 0 574.626 5.955 1 0 KKAFRL C[C@@]1([C@@H]2CC[C@]3(COS(=O)(=O)[O-])CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]6CC[C@]54C)[C@@H]23)CC1(Cl)Cl ZINC000049786107 562684277 /nfs/dbraw/zinc/68/42/77/562684277.db2.gz KDWMSHFUPCPIMZ-NKKBWXEBSA-N -2 0 685.773 7.659 1 0 KKAFRL C[C@@H]1CC=C2[C@@H](CCC[C@@]2(C)CC[C@@]2(C)C3=CCCC(C)(C)[C@H]3CC[C@@H]2C)[C@]1(C)Cc1cc(OS(=O)(=O)[O-])ccc1OS(=O)(=O)[O-] ZINC000049833512 562687838 /nfs/dbraw/zinc/68/78/38/562687838.db2.gz IDKFTCRFJYOYKG-ZXGJXZSTSA-N -2 0 678.954 8.950 1 0 KKAFRL CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc5ccccc5c(C(=O)[O-])c4)C[C@H]3COCC(=O)[O-])nc2-c2ccc(C)cc2F)c1 ZINC000049881849 562691225 /nfs/dbraw/zinc/69/12/25/562691225.db2.gz NKGATRRBQKAMDH-MHZLTWQESA-N -2 0 666.706 5.669 1 0 KKAFRL O=C([O-])c1ccc(NS(=O)(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(S(=O)(=O)Nc6ccc(C(=O)[O-])cc6)cc5c4)cc3c2)cc1 ZINC000049888808 562691485 /nfs/dbraw/zinc/69/14/85/562691485.db2.gz DWESFMJQMRCFBM-UHFFFAOYSA-N -2 0 710.746 6.635 1 0 KKAFRL O=C([O-])CNc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CC(=O)[O-])c1 ZINC000053014288 562696070 /nfs/dbraw/zinc/69/60/70/562696070.db2.gz MJELHVVNAHMRDK-UHFFFAOYSA-N -2 0 503.558 6.132 1 0 KKAFRL O=C([O-])CCCN1C[C@@H](C(=O)[O-])Oc2c(/C=C/c3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000059625311 562702085 /nfs/dbraw/zinc/70/20/85/562702085.db2.gz COQHJBPMCKLGJJ-QUEMPRKLSA-N -2 0 515.606 5.776 1 0 KKAFRL CCc1cc2c(cc1Cn1c3ccc(OCC4CC4)cc3c(=O)c(Cc3cccc(C(=O)[O-])c3)c1C(=O)[O-])OCO2 ZINC000064539279 562707526 /nfs/dbraw/zinc/70/75/26/562707526.db2.gz HXUVUUFEMYJLDB-UHFFFAOYSA-N -2 0 555.583 5.117 1 0 KKAFRL Cc1cc(OCCCC(F)(F)P(=O)([O-])[O-])ccc1CCc1cnc2c(N)nc3cc(CCC(=O)[O-])ccc3c2c1 ZINC000068250609 562716262 /nfs/dbraw/zinc/71/62/62/562716262.db2.gz QZDVNZBJWPXLRH-UHFFFAOYSA-N -3 0 573.533 5.406 1 0 KKAFRL C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccccc5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000071317459 562718262 /nfs/dbraw/zinc/71/82/62/562718262.db2.gz BCVAKYVLNXVZEP-PONTXQQGSA-N -2 0 524.698 7.070 1 0 KKAFRL CCc1cc2c(o1)c([O-])c(Br)cc2C(=O)c1cc(Br)c([O-])c(Br)c1 ZINC000071329100 562718848 /nfs/dbraw/zinc/71/88/48/562718848.db2.gz FIFWKTSDYCQKQO-UHFFFAOYSA-N -2 0 518.983 5.925 1 0 KKAFRL C[C@H](CC(=O)[C@@]1([C@H](C)C(=O)[O-])CO1)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)[O-])C(C)(C)[C@@H]1CC3 ZINC000073158527 562733947 /nfs/dbraw/zinc/73/39/47/562733947.db2.gz UOZTWTULJLBLLH-YOHNSYMGSA-N -2 0 586.766 6.207 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2ccc(C3(C(=O)[O-])CC3)cc2OC)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073197647 562735408 /nfs/dbraw/zinc/73/54/08/562735408.db2.gz MQKUTZRTCAYVKH-UHFFFAOYSA-N -2 0 607.512 6.241 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2cc(F)c(CC(=O)[O-])cc2F)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000082157319 562740883 /nfs/dbraw/zinc/74/08/83/562740883.db2.gz KRRFOAWRAATFFZ-UHFFFAOYSA-N -2 0 587.428 6.022 1 0 KKAFRL O=C([O-])c1ccc(CNC(=O)c2cc(NC(=O)CCc3ccc(C(F)(F)P(=O)([O-])[O-])cc3)cc(NC(=O)CCc3ccc(C(F)(F)P(=O)([O-])[O-])cc3)c2)cc1 ZINC000095539400 562755028 /nfs/dbraw/zinc/75/50/28/562755028.db2.gz ANHVGHDWGXUCMM-UHFFFAOYSA-N -5 0 809.599 5.911 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095541839 562756345 /nfs/dbraw/zinc/75/63/45/562756345.db2.gz MKFFMCQAFDKOJG-BKWRITDBSA-N -2 0 757.928 7.333 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(c2nc(-c3ccccc3)cs2)n2nnc3ccccc32)cc1 ZINC000095546417 562758454 /nfs/dbraw/zinc/75/84/54/562758454.db2.gz LUQYNJZVPGUNOW-UHFFFAOYSA-N -4 0 732.589 7.238 1 0 KKAFRL CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1C[C@H](C(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)[C@H](C(=O)[O-])[C@@]1(CC(=O)[O-])C(=O)[O-] ZINC000095606214 562781989 /nfs/dbraw/zinc/78/19/89/562781989.db2.gz SZUVGFMDDVSKSI-WIFOCOSTSA-N -3 0 750.845 7.331 1 0 in-vitro KKAFRL CO[C@@H](CC(C)C)c1ccc2cc(-c3ccc(C[C@](Cc4ccc(C(F)(F)P(=O)([O-])[O-])cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)([O-])[O-])c2n1 ZINC000095608013 562783287 /nfs/dbraw/zinc/78/32/87/562783287.db2.gz USHZWXCUJLENMD-PYLAIEKPSA-N -4 0 826.774 8.639 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](Cc2ccccc2Cl)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095614273 562786500 /nfs/dbraw/zinc/78/65/00/562786500.db2.gz SDPWFVFEJJRZQI-FLRVQYKGSA-N -2 0 786.325 7.258 1 0 KKAFRL O=C(Oc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc21)c1ccc(-c2ccc(C(=O)Oc3cc(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])ccc43)cc2)cc1 ZINC000095614523 562786655 /nfs/dbraw/zinc/78/66/55/562786655.db2.gz FMNBKUDRCXZAOF-UHFFFAOYSA-N -4 0 814.802 5.085 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](Cc2cccc(F)c2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095614678 562786791 /nfs/dbraw/zinc/78/67/91/562786791.db2.gz VCPZYDDOAIWVJT-YSMVZCEFSA-N -2 0 769.870 6.744 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCCc2c[nH]c3ccccc23)cc(C(=O)[O-])c1 ZINC000095614855 562786907 /nfs/dbraw/zinc/78/69/07/562786907.db2.gz RBJBIXWGJSLCGA-SCRUDYKZSA-N -2 0 746.820 6.113 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCCc2c[nH]c3ccccc23)cc(C(=O)[O-])c1 ZINC000095614857 562786917 /nfs/dbraw/zinc/78/69/17/562786917.db2.gz RBJBIXWGJSLCGA-GLWUCFIISA-N -2 0 746.820 6.113 1 0 KKAFRL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3c(Cl)cccc3Cl)c1)C1CC1)CCCCCC2 ZINC000100764168 562807725 /nfs/dbraw/zinc/80/77/25/562807725.db2.gz OFWXUBNZTUCUEL-HSZRJFAPSA-N -2 0 548.488 6.654 1 0 KKAFRL O=c1oc2cc(O)ccc2c([O-])c1C(c1ccc(CCc2ccccc2)cc1)c1c([O-])c2ccc(O)cc2oc1=O ZINC000103277848 562823334 /nfs/dbraw/zinc/82/33/34/562823334.db2.gz IDQVTVODAYRFDK-UHFFFAOYSA-N -2 0 548.547 5.687 1 0 KKAFRL Cc1cccc([N-]C(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)[N-]c3cccc(C)c3)n2)c1 ZINC000103289853 562824112 /nfs/dbraw/zinc/82/41/12/562824112.db2.gz UMMZGOYQWINZFL-UHFFFAOYSA-N -2 0 548.788 7.519 1 0 KKAFRL O=C([O-])CCCN1C[C@@H](C(=O)[O-])Oc2c(NC(=O)c3ccc(OCCCCCc4ccccc4)cc3)cccc21 ZINC000136982745 562831307 /nfs/dbraw/zinc/83/13/07/562831307.db2.gz BYTUMFJCBKNJKZ-MHZLTWQESA-N -2 0 546.620 5.248 1 0 KKAFRL O=C([O-])CCCN1C[C@@H](C(=O)[O-])Oc2c(OCc3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000138914849 562832227 /nfs/dbraw/zinc/83/22/27/562832227.db2.gz LCGNELSSXGIQNV-MHZLTWQESA-N -2 0 519.594 5.184 1 0 KKAFRL O=C([O-])CCCN1C[C@@H](C(=O)[O-])Oc2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21 ZINC000141315101 562833550 /nfs/dbraw/zinc/83/35/50/562833550.db2.gz KQXMBUWEISAGDL-QLQFBOQQSA-N -2 0 531.605 5.612 1 0 KKAFRL O=C([O-])CC[C@H](NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N1CCC[C@H](CC(=O)[O-])C1 ZINC000144465184 562836274 /nfs/dbraw/zinc/83/62/74/562836274.db2.gz WLZQVNRDQZYTID-GIGWZHCTSA-N -2 0 556.659 5.016 1 0 KKAFRL CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](C=C(c5cccc6cc(S(=O)(=O)[O-])ccc65)c5cccc6cc(S(=O)(=O)[O-])ccc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150519250 562843463 /nfs/dbraw/zinc/84/34/63/562843463.db2.gz YQMICINKOUDQLL-XYXLWELKSA-N -2 0 811.163 12.656 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](C=C(c5cccc6ccc(S(=O)(=O)[O-])cc65)c5cccc6ccc(S(=O)(=O)[O-])cc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150519338 562843478 /nfs/dbraw/zinc/84/34/78/562843478.db2.gz IEKTZCVIVXDGBQ-DTSAPZLESA-N -2 0 811.163 12.656 1 0 KKAFRL C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](C=C(c5cccc6cc(S(=O)(=O)[O-])ccc65)c5cccc6cc(S(=O)(=O)[O-])ccc65)CC[C@@]43C)[C@@H]1CCC2=O ZINC000150519425 562843482 /nfs/dbraw/zinc/84/34/82/562843482.db2.gz YHHIEZJRZIJPTM-KNKPBWILSA-N -2 0 712.930 9.146 1 0 KKAFRL C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](C=C(c4cccc5cc(S(=O)(=O)[O-])ccc54)c4cccc5cc(S(=O)(=O)[O-])ccc54)CC[C@]3(C)[C@H]1CC2 ZINC000150519400 562843484 /nfs/dbraw/zinc/84/34/84/562843484.db2.gz WOLMSEBXGFMHAO-AYNKULFLSA-N -2 0 698.947 9.967 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCC(=O)[O-])[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000150596364 562846706 /nfs/dbraw/zinc/84/67/06/562846706.db2.gz ATSOUNUOHYVBTG-OIGHOJDOSA-N -3 0 672.856 7.036 1 0 KKAFRL C[C@H](CC[C@@H](C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000169297926 562852614 /nfs/dbraw/zinc/85/26/14/562852614.db2.gz UYXOPBYFUWYADH-SWGRQXMKSA-N -3 0 688.924 5.528 1 0 KKAFRL O=c1oc2ccc(Cl)cc2c([O-])c1C(c1ccc(Cl)cc1Cl)c1c([O-])c2cc(Cl)ccc2oc1=O ZINC000169341255 562860811 /nfs/dbraw/zinc/86/08/11/562860811.db2.gz NDZZVGWFZGNMLK-UHFFFAOYSA-N -2 0 550.177 7.104 1 0 KKAFRL O=C([O-])CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3cccc(C(F)(F)F)c3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711098 562870833 /nfs/dbraw/zinc/87/08/33/562870833.db2.gz WQCOCNWEWOOSDK-UHFFFAOYSA-N -2 0 588.542 5.103 1 0 KKAFRL O=C([O-])CCC[C@H](/C=C/c1ccccc1)c1c(O)c2c(c([C@H](/C=C/c3ccccc3)CCCC(=O)[O-])c1O)O[C@@H](c1ccccc1)CC2=O ZINC000195416300 562871814 /nfs/dbraw/zinc/87/18/14/562871814.db2.gz VDGBAYIBHQEDHS-VQWPKCHKSA-N -2 0 660.763 8.908 1 0 in-vitro KKAFRL O=C([O-])CCC/C=C/[C@H](c1ccccc1)c1c(O)c2c(c([C@@H](/C=C/CCCC(=O)[O-])c3ccccc3)c1O)O[C@@H](c1ccccc1)CC2=O ZINC000195417781 562871817 /nfs/dbraw/zinc/87/18/17/562871817.db2.gz RGZSPQYXJSDKAN-JDSPOMOESA-N -2 0 660.763 8.690 1 0 in-vitro KKAFRL O=C([O-])CCCN1C[C@@H](C(=O)[N-]S(=O)(=O)c2ccccc2)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000197369235 562872605 /nfs/dbraw/zinc/87/26/05/562872605.db2.gz LONMDBXVFTVIML-YTTGMZPUSA-N -2 0 671.772 5.278 1 0 KKAFRL C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1CCCCc1ccccc1)C(C)(C)C)c1ccc(OP(=O)([O-])[O-])cc1 ZINC000220413657 562878459 /nfs/dbraw/zinc/87/84/59/562878459.db2.gz FPYAOAVHVBFNRA-CQECLMBNSA-N -2 0 556.640 5.496 1 0 KKAFRL O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccc(-c2cn(C3CCCCC3)nn2)cc1[O-])c1ccc(-c2cn(C3CCCCC3)nn2)cc1[O-] ZINC000299860653 562892995 /nfs/dbraw/zinc/89/29/95/562892995.db2.gz GXVXXCWSEKFPDJ-UHFFFAOYSA-N -2 0 808.554 9.820 1 0 KKAFRL CO[C@H](C[C@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C(C)/C(C)=C/CC/C(C)=C/C(N)=O)[C@H]1O[C@]2(C[C@H](O)[C@H](C)[C@H](C/C=C/c3coc(C)n3)O2)C(C)(C)[C@H]1OP(=O)([O-])[O-] ZINC000377812857 562896067 /nfs/dbraw/zinc/89/60/67/562896067.db2.gz GNMWTNFLWQSTKW-YYHSIBSQSA-N -2 0 782.909 5.275 1 0 KKAFRL O=C([O-])CN(c1ccc(N(CC(=O)[O-])S(=O)(=O)c2cccc3ccccc32)c2ccccc21)S(=O)(=O)c1cccc2ccccc21 ZINC000473099578 562898017 /nfs/dbraw/zinc/89/80/17/562898017.db2.gz GMVHZYNTLZSZQE-UHFFFAOYSA-N -2 0 654.722 5.706 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])[C@H](O)C[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]2C1 ZINC000071877954 291913791 /nfs/dbraw/zinc/91/37/91/291913791.db2.gz NZUXOCGZXRCSGC-DRLBPWGQSA-N -2 0 502.692 5.269 1 0 in-vitro KKAFRL 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 ZINC000005226336 552495796 /nfs/dbraw/zinc/49/57/96/552495796.db2.gz WRODMTDCIBOFJL-XWBGDHMWSA-N -2 0 519.638 5.400 2 0 KKAFRL O=C([O-])CC[C@@H](/C=C\Cc1ccc(OCCCCOc2ccccc2)cc1)Sc1ccc(C(=O)[O-])cc1 ZINC000003777825 561682429 /nfs/dbraw/zinc/68/24/29/561682429.db2.gz MHKAEITVUICXRN-BPGQXAFDSA-N -2 0 520.647 6.747 1 0 investigational KKAFRL CCCCc1nc(Cl)c(CC(=O)[O-])n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)[O-])cc1 ZINC000003915486 561684799 /nfs/dbraw/zinc/68/47/99/561684799.db2.gz FXJKNRYTYKTBIU-VWLOTQADSA-N -2 0 563.054 5.477 1 0 KKAFRL CC(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)COCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000003936688 561688595 /nfs/dbraw/zinc/68/85/95/561688595.db2.gz IUBJBMKYIYQPPZ-PBWYTAEDSA-N -2 0 574.799 6.822 1 0 KKAFRL CC(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000003936685 561688659 /nfs/dbraw/zinc/68/86/59/561688659.db2.gz QZZYICVSLLLMPB-WRFMNRASSA-N -2 0 586.854 8.221 1 0 KKAFRL CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3cccc(CN(CC(=O)[O-])CC(=O)[O-])n3)cc2)[C@H]1O ZINC000003985314 561692766 /nfs/dbraw/zinc/69/27/66/561692766.db2.gz UCWUQUQHOIMNAY-LQFQNGICSA-N -2 0 695.879 5.345 1 0 KKAFRL CCCCCc1ccc2[n-]c([O-])c(C(=O)Nc3ccc(OCCCCCCCC(=O)[O-])cc3)c(=O)c2c1 ZINC000013440360 561712497 /nfs/dbraw/zinc/71/24/97/561712497.db2.gz DAGCNPPCCNAUEF-UHFFFAOYSA-N -3 0 508.615 6.435 1 0 KKAFRL CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc([N-]S(=O)(=O)c3cccc4cccnc43)c2)C2CC2)c(=O)o1 ZINC000014943359 561741452 /nfs/dbraw/zinc/74/14/52/561741452.db2.gz UDNCOTKJZZVWPV-GTYOFVGBSA-N -2 0 580.706 6.973 1 0 KKAFRL CCC[C@H](c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000014943449 561741697 /nfs/dbraw/zinc/74/16/97/561741697.db2.gz UJHPSSIRIQYFHE-HSZRJFAPSA-N -2 0 532.662 6.285 1 0 KKAFRL C[C@H](NC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)cc1 ZINC000026152770 561767755 /nfs/dbraw/zinc/76/77/55/561767755.db2.gz AHMTUOXFDOXCQD-PDIWNELESA-N -2 0 528.432 6.057 1 0 KKAFRL CC[C@@H](c1cc(Br)c([O-])c(Br)c1)[C@@H](CC)c1cc(Br)c([O-])c(Br)c1 ZINC000025965684 561763149 /nfs/dbraw/zinc/76/31/49/561763149.db2.gz DQKVXTQTHINZKZ-RYUDHWBXSA-N -2 0 585.956 7.835 1 0 KKAFRL O=C([O-])C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 ZINC000025990520 561764710 /nfs/dbraw/zinc/76/47/10/561764710.db2.gz IYTHPNDOVFLZCH-UHFFFAOYSA-N -3 0 688.563 6.348 1 0 KKAFRL O=C(OCc1ccccc1)C(Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)(Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)C(=O)OCc1ccccc1 ZINC000025991440 561764791 /nfs/dbraw/zinc/76/47/91/561764791.db2.gz SWCQFYUCSUACPW-UHFFFAOYSA-N -4 0 724.533 6.399 1 0 KKAFRL CC1(C)CC2(CC(C)(C)c3cc(Br)c(OS(=O)(=O)[O-])cc32)c2cc(OS(=O)(=O)[O-])c(Br)cc21 ZINC000026171982 561769999 /nfs/dbraw/zinc/76/99/99/561769999.db2.gz CODIEEIAIRZXNS-UHFFFAOYSA-N -2 0 626.341 5.224 1 0 KKAFRL CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cc(Oc2ccc(C(=O)[O-])cc2)ccc1CCC(=O)[O-] ZINC000026180341 561771598 /nfs/dbraw/zinc/77/15/98/561771598.db2.gz WCNPCFAGOVTQDU-UHFFFAOYSA-N -2 0 574.601 7.116 1 0 KKAFRL CN(Cc1ccc(Oc2ccc(F)cc2)cc1)C(=O)[C@@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@H]1C(=O)N(C)Cc1ccc(Oc2ccc(F)cc2)cc1 ZINC000026250041 561773894 /nfs/dbraw/zinc/77/38/94/561773894.db2.gz LINWAMBVGYHTFJ-YDPTYEFTSA-N -2 0 658.654 5.814 1 0 KKAFRL C[S@](=O)c1ccc(/C=C/CCCCOc2ccc(C(=O)c3cccc(C(=O)[O-])c3)cc2CCC(=O)[O-])cc1 ZINC000026718552 561814678 /nfs/dbraw/zinc/81/46/78/561814678.db2.gz DKCYCURZFYCADF-MOJUYIQRSA-N -2 0 534.630 5.633 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC6(CC(=O)[O-])CCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000026842634 561825952 /nfs/dbraw/zinc/82/59/52/561825952.db2.gz KUKJBUDDNZVCSS-LPVMMHRSSA-N -2 0 624.903 9.210 1 0 KKAFRL CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C(C(=O)[O-])=C(C(=O)[O-])N1Cc1cc(Cl)ccc1Cl ZINC000027092344 561837459 /nfs/dbraw/zinc/83/74/59/561837459.db2.gz ICLXREKUBFYGQA-FQEVSTJZSA-N -2 0 538.811 5.895 1 0 KKAFRL O=C([O-])C[C@H](NC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccccc1)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1 ZINC000027196596 561844469 /nfs/dbraw/zinc/84/44/69/561844469.db2.gz JEWUJHSVLFLQKM-YKSBVNFPSA-N -2 0 718.568 5.127 1 0 KKAFRL CCCCCc1nc(SCc2ccc(-c3ccccc3C(=O)[O-])cc2)n(Cc2ccc(-c3ccccc3C(=O)[O-])cc2)n1 ZINC000027209353 561846674 /nfs/dbraw/zinc/84/66/74/561846674.db2.gz JGXSHDPNWQMLGH-UHFFFAOYSA-N -2 0 591.733 8.082 1 0 KKAFRL Cn1ccnc1S(=O)(=O)[N-]c1cccc([C@H](c2c([O-])cc(C(CC3CC3)CC3CC3)oc2=O)C2CC2)c1 ZINC000027320409 561852559 /nfs/dbraw/zinc/85/25/59/561852559.db2.gz XDASXYHIYMOGQE-RUZDIDTESA-N -2 0 523.655 5.105 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC2CCCCC2)cc(C(=O)[O-])c1 ZINC000027435227 561859972 /nfs/dbraw/zinc/85/99/72/561859972.db2.gz URHMUXWEQPHCTI-HQIPEPCYSA-N -2 0 699.804 5.969 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H]2CCCN2C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000027435396 561859974 /nfs/dbraw/zinc/85/99/74/561859974.db2.gz VWBYYVYWBITGIF-LUXQIEJYSA-N -2 0 701.820 5.869 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccccc2)cc(C(=O)[O-])c1 ZINC000027435172 561859975 /nfs/dbraw/zinc/85/99/75/561859975.db2.gz NXLOLLIJVLONMK-JZTDQVKJSA-N -2 0 737.853 6.735 1 0 KKAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(C(F)(F)F)cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027522330 561864364 /nfs/dbraw/zinc/86/43/64/561864364.db2.gz MRJDCDQFQFIVDU-QTJGBDASSA-N -2 0 666.675 5.046 1 0 KKAFRL O=[P@@]([O-])(O)[C@@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nnn[n-]1 ZINC000027553930 561868789 /nfs/dbraw/zinc/86/87/89/561868789.db2.gz TUPJIGTXAYPCTF-IGKIAQTJSA-N -2 0 527.521 5.262 1 0 KKAFRL O=[P@@]([O-])(O)[C@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nnn[n-]1 ZINC000027553933 561868801 /nfs/dbraw/zinc/86/88/01/561868801.db2.gz TUPJIGTXAYPCTF-RPLLCQBOSA-N -2 0 527.521 5.262 1 0 KKAFRL COc1ccc(Oc2ccc(OC)c(C(=O)Oc3c(C)c(C)c(C(=O)[O-])c(OC)c3C)c2)cc1C(=O)Oc1c(C)c(C)c(C(=O)[O-])c(OC)c1C ZINC000027560082 561870418 /nfs/dbraw/zinc/87/04/18/561870418.db2.gz XMFBLHHMRVRELQ-UHFFFAOYSA-N -2 0 702.709 7.199 1 0 KKAFRL CCCCC/C=C\C/C=C\CCCCCCCCO[P@@](=O)([O-])OCCC=C(c1cc(Cl)c(O)c(C(=O)[O-])c1)c1cc(Cl)c(O)c(C(=O)[O-])c1 ZINC000027560817 561870555 /nfs/dbraw/zinc/87/05/55/561870555.db2.gz YTVOFJMAYQTFPX-HZJYTTRNSA-N -3 0 741.642 10.570 1 0 KKAFRL CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1O[C@@H](C(=O)[O-])[C@H](C(=O)[O-])[C@@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1 ZINC000028003137 561895092 /nfs/dbraw/zinc/89/50/92/561895092.db2.gz GQTFAKTWQILDEY-IHUVGRGJSA-N -2 0 694.781 6.618 1 0 KKAFRL CCCCc1nn(CC)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2[N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000028244783 561910670 /nfs/dbraw/zinc/91/06/70/561910670.db2.gz RUKBPBZVCQYTIT-UHFFFAOYSA-N -2 0 509.550 5.463 1 0 KKAFRL CC(C)C[C@H](C[P@](=O)([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000028253613 561911292 /nfs/dbraw/zinc/91/12/92/561911292.db2.gz YYRKIWZSBHSMJJ-BAKXNGGISA-N -2 0 746.842 6.239 1 0 KKAFRL CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@H]1C[C@H](Oc2ccccc2-c2ccc(C(=O)[O-])cc2)C[C@H]1C(=O)CC1(C(=O)[O-])CC1)C(C)C)C1CCCCC1 ZINC000028476743 561928233 /nfs/dbraw/zinc/92/82/33/561928233.db2.gz MADGTPADOJMWER-OEDUIHAMSA-N -2 0 688.818 5.444 1 0 KKAFRL O=C([O-])COc1c(Br)c(-c2cccc(NC3CCN(C(=O)NCc4ccccc4)CC3)c2)sc1C(=O)[O-] ZINC000028711541 561951934 /nfs/dbraw/zinc/95/19/34/561951934.db2.gz XTLFFRAZXYBQQP-UHFFFAOYSA-N -2 0 588.480 5.125 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cc3nc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000028755138 561955316 /nfs/dbraw/zinc/95/53/16/561955316.db2.gz XGWDXYFPQNVUIN-PWZCCTRDSA-N -2 0 675.742 5.111 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H]2Cc3ccccc3CCCCN2C(=O)c2cc3nc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000028755592 561955701 /nfs/dbraw/zinc/95/57/01/561955701.db2.gz BUENLNVBYHVBJC-BVDLCONDSA-N -2 0 717.823 5.934 1 0 KKAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](C[P@@](=O)([O-])O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000028756866 561956650 /nfs/dbraw/zinc/95/66/50/561956650.db2.gz KKBOHNYRLUVWLZ-HCDPUGKXSA-N -2 0 505.592 5.402 1 0 KKAFRL CC(C)c1c(S(=O)(=O)[N-]c2cccc(CC(N)=O)c2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000029037716 561988695 /nfs/dbraw/zinc/98/86/95/561988695.db2.gz ZXGVFUKWWWNTTQ-VSGBNLITSA-N -2 0 669.747 5.029 1 0 in-vitro KKAFRL O=C([O-])CCC[C@H](O)[C@@H](/C=C\Cc1ccccc1OCCCOc1ccccc1)Sc1ccc(C(=O)[O-])cc1 ZINC000029322842 562013172 /nfs/dbraw/zinc/01/31/72/562013172.db2.gz MKMNBGVNXDVBCK-CPCPZRCASA-N -2 0 550.673 6.108 1 0 KKAFRL C[C@@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@@H]1C(=O)[O-] ZINC000029248129 562010882 /nfs/dbraw/zinc/01/08/82/562010882.db2.gz CXDSZFRIMJUZKT-OBCHTKLQSA-N -3 0 708.676 5.048 1 0 KKAFRL O=C([O-])CC[C@@H](/C=C/Cc1ccc(OCCCCOc2ccccc2)cc1)Sc1ccc(C(=O)[O-])cc1 ZINC000029313894 562012186 /nfs/dbraw/zinc/01/21/86/562012186.db2.gz MHKAEITVUICXRN-VVBGSLPDSA-N -2 0 520.647 6.747 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2ccc(COc3cccc(/C(=C\CCCCC(=O)[O-])c4cccnc4)c3)cc2)O[C@@H]1c1ccccc1O ZINC000029391646 562017533 /nfs/dbraw/zinc/01/75/33/562017533.db2.gz UMBQWNSJEWISAJ-MQVAFMCZSA-N -2 0 677.794 8.657 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2ccc(/C(=C\CCCCC(=O)[O-])c3cccnc3)cc2)O[C@@H]1c1ccccc1O ZINC000029392328 562017665 /nfs/dbraw/zinc/01/76/65/562017665.db2.gz BFUUPYRAKUGCJG-WRFQMKDASA-N -2 0 571.670 7.078 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccsc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000029482785 562027675 /nfs/dbraw/zinc/02/76/75/562027675.db2.gz CYGJFXUMPQHGIU-PGPOWNPESA-N -2 0 679.795 6.224 1 0 KKAFRL CC(C)(c1cc(Br)c([O-])c(I)c1)c1cc(Br)c([O-])c(I)c1 ZINC000033357346 562037220 /nfs/dbraw/zinc/03/72/20/562037220.db2.gz TWZVBMXTDSNZLS-UHFFFAOYSA-N -2 0 637.875 6.158 1 0 KKAFRL CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[P@@](=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000034803325 562042579 /nfs/dbraw/zinc/04/25/79/562042579.db2.gz XCDDZYYFVMHRNL-DSLRAPGWSA-N -3 0 597.774 7.501 1 0 KKAFRL O=C1OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c([O-])c(Br)c2)c2c1ccc1ccccc21 ZINC000037858365 562061900 /nfs/dbraw/zinc/06/19/00/562061900.db2.gz KXYNIHYORNUIPQ-UHFFFAOYSA-N -2 0 683.972 7.763 1 0 KKAFRL CC(C)(C(=O)[O-])[C@@H]1CC[C@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]([C@@]4(C)CCCC(C)(C)O4)CC[C@]32C)[C@@]1(C)CC(=O)[O-] ZINC000040421566 562075722 /nfs/dbraw/zinc/07/57/22/562075722.db2.gz XLLSOAXOSBVBSQ-UPVQYVLGSA-N -2 0 504.708 6.354 1 0 KKAFRL CC(C)(CC(=O)[O-])C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C ZINC000042803756 562088461 /nfs/dbraw/zinc/08/84/61/562088461.db2.gz FNFONEKOKAPVCV-NIWPVQCVSA-N -2 0 584.838 8.285 1 0 KKAFRL COc1ccc(-c2c3cc4oc(-c5ccc(O)c(OC)c5)cc(=O)c4c([O-])c3oc2C(=O)c2c([O-])cc(O)cc2OC)cc1 ZINC000085611818 560069633 /nfs/dbraw/zinc/06/96/33/560069633.db2.gz UASHDODILWBYEM-UHFFFAOYSA-N -2 0 596.544 5.952 1 0 biogenic,in-vitro KKAFRL CC(=O)O[C@H](CCC(C)C)[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@]12C ZINC000044264687 562652721 /nfs/dbraw/zinc/65/27/21/562652721.db2.gz XNXDXFXCAJBTJM-KOUWGFOSSA-N -2 0 620.827 5.555 1 0 KKAFRL CO[C@@H]1Cc2c(=O)c3c(O)c4c(c(CC=C(C)C)c3oc2C2=C1[C@@](C/C=C(\C)C(=O)[O-])(C(=O)[O-])OC2(C)C)O[C@H](C)C4(C)C ZINC000044352269 562655087 /nfs/dbraw/zinc/65/50/87/562655087.db2.gz CDEHIYLRKGRKGU-PXNIDDFHSA-N -2 0 608.684 5.444 1 0 KKAFRL CCNC(=O)c1ccc(Oc2ccc([C@H](C)C(=O)[O-])cc2)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049679455 562668893 /nfs/dbraw/zinc/66/88/93/562668893.db2.gz CBFAHUUVLLYQRP-AWEZNQCLSA-N -2 0 537.421 5.524 1 0 KKAFRL CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)[O-])c2)c([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)c1 ZINC000049679920 562669058 /nfs/dbraw/zinc/66/90/58/562669058.db2.gz DUEQEGQPLTWCTB-UHFFFAOYSA-N -2 0 591.391 5.982 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cc(-c2ccccc2)no1)C[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000049694954 562670058 /nfs/dbraw/zinc/67/00/58/562670058.db2.gz ITMFWUAKJPURIP-XLKDAERCSA-N -2 0 734.746 6.559 1 0 KKAFRL O=C([O-])c1cc(C(=O)[O-])c(C(=O)N(Cc2ccc3c(c2)Cc2ccccc2-3)[C@H]2CCCc3ccccc32)cc1C(=O)[O-] ZINC000049762053 562676277 /nfs/dbraw/zinc/67/62/77/562676277.db2.gz WGGYAPAKNJJNGZ-PMERELPUSA-N -3 0 561.590 6.072 1 0 KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccncc3)c2)c1CCC(=O)[O-] ZINC000049792906 562684552 /nfs/dbraw/zinc/68/45/52/562684552.db2.gz FBSYEMBBPSTFMK-UHFFFAOYSA-N -2 0 587.738 7.920 1 0 KKAFRL CC1=C(Cc2cc(OS(=O)(=O)[O-])ccc2OS(=O)(=O)[O-])[C@]2(C)CCC[C@@](C)(CC[C@@]3(O)[C@H](C)CC[C@@H]4OC(C)(C)CCC[C@@]43C)[C@H]2CC1 ZINC000049841443 562688382 /nfs/dbraw/zinc/68/83/82/562688382.db2.gz UAYBDWUZGMYDRK-DNXQUZTMSA-N -2 0 712.968 7.811 1 0 KKAFRL O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)C[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000058555601 562699274 /nfs/dbraw/zinc/69/92/74/562699274.db2.gz WWTBZEKOSBFBEM-JGEAEGMWSA-N -2 0 667.699 5.904 1 0 KKAFRL O=C([O-])CCCN1C[C@H](C(=O)[O-])Oc2c(CCc3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000059625546 562702108 /nfs/dbraw/zinc/70/21/08/562702108.db2.gz VPFOHIYIIWYFQD-MUUNZHRXSA-N -2 0 517.622 5.390 1 0 KKAFRL CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(=O)CCC(=O)[O-])C=C4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000064446955 562705311 /nfs/dbraw/zinc/70/53/11/562705311.db2.gz SJWLANHCKOJFTD-PVRRWSKNSA-N -2 0 602.809 7.191 1 0 KKAFRL CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)[O-])[C@H](OC(=O)CCC(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000072148968 562730018 /nfs/dbraw/zinc/73/00/18/562730018.db2.gz LANWSDPSPMYVSI-OJBIMBGESA-N -2 0 604.825 7.271 1 0 KKAFRL O=C([O-])C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)[O-])cc3)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2)cc1 ZINC000072169794 562730277 /nfs/dbraw/zinc/73/02/77/562730277.db2.gz QUVOOCNJFMYRIG-UHFFFAOYSA-N -2 0 645.620 6.424 1 0 KKAFRL O=C([O-])C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)[O-])cc3)c(C(=O)Nc3ccc(Oc4ccc(Cl)c(Cl)c4)cc3)c2)cc1 ZINC000072169785 562730290 /nfs/dbraw/zinc/73/02/90/562730290.db2.gz VUOYIQPLEBJSJW-UHFFFAOYSA-N -2 0 714.510 7.731 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c([N-]S(=O)(=O)c2c(Cl)cccc2Cl)c1 ZINC000073276007 562737325 /nfs/dbraw/zinc/73/73/25/562737325.db2.gz IIMAFQLKHKJWMF-UHFFFAOYSA-N -2 0 581.474 5.752 1 0 KKAFRL O=C([O-])Cc1ccc(Oc2ccc(C(=O)NC3CC3)cc2[N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000073291946 562737495 /nfs/dbraw/zinc/73/74/95/562737495.db2.gz NAKQTJSHKSEEQR-UHFFFAOYSA-N -2 0 569.850 5.759 1 0 KKAFRL O=C([O-])CCC[C@H](/C=C/c1ccccc1)c1c(O)c2c(c([C@@H](/C=C/c3ccccc3)CCCC(=O)[O-])c1O)O[C@H](c1ccccc1)CC2=O ZINC000082164665 562741191 /nfs/dbraw/zinc/74/11/91/562741191.db2.gz VDGBAYIBHQEDHS-INMCJAEISA-N -2 0 660.763 8.908 1 0 in-vitro KKAFRL [O-]c1c(Br)cc(/C=C/c2ccnc(/C=C/c3cc(Br)c([O-])c(Br)c3)c2)cc1Br ZINC000082182160 562742148 /nfs/dbraw/zinc/74/21/48/562742148.db2.gz DWINQWMCUFTLFI-MVJNYCIBSA-N -2 0 630.956 7.884 1 0 KKAFRL O=C(Oc1ccc(C(c2c(=O)oc3ccccc3c2[O-])c2c(=O)oc3ccccc3c2[O-])cc1)c1ccc(C(=O)c2ccccc2)cc1 ZINC000082196675 562742771 /nfs/dbraw/zinc/74/27/71/562742771.db2.gz ABOHXYMGRDFBMF-UHFFFAOYSA-N -2 0 636.612 6.941 1 0 KKAFRL CC(C)CCOc1c2cccc1Cc1cc(CCCOS(=O)(=O)[O-])cc(c1O)Cc1cccc(c1OCCC(C)C)Cc1cc(CCCOS(=O)(=O)[O-])cc(c1O)C2 ZINC000095540234 562755577 /nfs/dbraw/zinc/75/55/77/562755577.db2.gz FQDUAPVFEUJLBK-UHFFFAOYSA-N -2 0 841.054 8.128 1 0 KKAFRL CC(C)CCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095597548 562777244 /nfs/dbraw/zinc/77/72/44/562777244.db2.gz XUTMIICUEAJMPW-HYUGOKPSSA-N -3 0 661.833 5.812 1 0 KKAFRL C[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCC(=O)[O-])[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000095607477 562782838 /nfs/dbraw/zinc/78/28/38/562782838.db2.gz QTJDJRGKMNOZGD-ZWJRXNLBSA-N -2 0 762.981 8.551 1 0 KKAFRL Cc1ccc2cc(-c3ccc(C[C@@](Cc4ccc(C(F)(F)P(=O)([O-])[O-])cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)([O-])[O-])c2n1 ZINC000095608084 562783340 /nfs/dbraw/zinc/78/33/40/562783340.db2.gz SZXQFEXBARNEFM-DIPNUNPCSA-N -4 0 740.640 7.214 1 0 in-vitro KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095609787 562783978 /nfs/dbraw/zinc/78/39/78/562783978.db2.gz BNFRIDBZBVFJIR-WRJPHKTMSA-N -2 0 765.907 6.995 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095611525 562785080 /nfs/dbraw/zinc/78/50/80/562785080.db2.gz YONVEDXWZPYSCH-PMHJBOLGSA-N -2 0 765.907 6.995 1 0 KKAFRL CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O[C@H](C)OP(=O)([O-])[O-])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 ZINC000095615849 562787565 /nfs/dbraw/zinc/78/75/65/562787565.db2.gz AJJKEMRLEZMXNL-KWIOKQCHSA-N -2 0 844.994 6.385 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c7cc(C(=O)[O-])ccc7[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000096903162 562797846 /nfs/dbraw/zinc/79/78/46/562797846.db2.gz RJWKYZQJCIBHOK-XGTRXNSCSA-N -2 0 571.802 8.766 1 0 KKAFRL O=C([O-])CCC(=O)N1N=C(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1ccc(C(=O)[O-])cc1 ZINC000096934664 562803948 /nfs/dbraw/zinc/80/39/48/562803948.db2.gz VEHLOEWERQVUHX-QHCPKHFHSA-N -2 0 543.963 5.089 1 0 KKAFRL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc(Cl)c(Cl)c3Cl)c1)C1CC1)CCCCCC2 ZINC000100764112 562807678 /nfs/dbraw/zinc/80/76/78/562807678.db2.gz ZHDQDBCUXNMPJB-QFIPXVFZSA-N -2 0 582.933 7.307 1 0 KKAFRL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3cccc4cccnc43)c1)C1CC1)CCCCCC2 ZINC000100764432 562807789 /nfs/dbraw/zinc/80/77/89/562807789.db2.gz JUAWRCUWVAJJIT-AREMUKBSSA-N -2 0 530.646 5.895 1 0 KKAFRL O=C([O-])CCCN1C[C@@H](c2nnn[n-]2)Oc2c(/C=C/c3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000140022883 562832852 /nfs/dbraw/zinc/83/28/52/562832852.db2.gz ULSLRSDZZLBPFE-QUEMPRKLSA-N -2 0 539.636 5.577 1 0 KKAFRL O=C([O-])CCCN1C[C@H](C(=O)[O-])Oc2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21 ZINC000141315302 562833554 /nfs/dbraw/zinc/83/35/54/562833554.db2.gz KQXMBUWEISAGDL-ZNKUEKHZSA-N -2 0 531.605 5.612 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CCC=C(c5ccc(S(=O)(=O)[O-])cc5)c5ccc(S(=O)(=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150519325 562843479 /nfs/dbraw/zinc/84/34/79/562843479.db2.gz ZNDATZURHWOYKT-WTHGZMFISA-N -2 0 739.097 11.129 1 0 KKAFRL C[C@H](C(=O)[O-])N1CC=C(CC[C@H]2/C(=C/OS(=O)(=O)[O-])CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)C1=O ZINC000169331035 562858880 /nfs/dbraw/zinc/85/88/80/562858880.db2.gz RYLVNWOBQRFZOO-IVWQTZDDSA-N -2 0 537.719 5.371 1 0 KKAFRL CC(C)[C@@H](C(=O)[O-])N1CC(CC[C@H]2/C(=C/OS(=O)(=O)[O-])CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)=CC1=O ZINC000169331043 562858895 /nfs/dbraw/zinc/85/88/95/562858895.db2.gz PYLNOJGNKMCWPS-SEUBVADGSA-N -2 0 565.773 6.007 1 0 KKAFRL 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)CCC(=O)[O-])O2)O[C@H]1/C=C/C(C)=C/C(=O)[O-] ZINC000169361788 562864220 /nfs/dbraw/zinc/86/42/20/562864220.db2.gz WSUXQDZOWKEYKK-HHTOQBAVSA-N -3 0 662.817 6.355 1 0 KKAFRL CCCC[C@@]1(OC(=O)CCC(=O)OC)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-] ZINC000169369813 562864745 /nfs/dbraw/zinc/86/47/45/562864745.db2.gz UNIWRCAIRPHEII-SFKKXSHQSA-N -2 0 674.828 6.220 1 0 KKAFRL O=C([O-])CCC/C=C/[C@H](c1ccccc1)c1c(O)c2c(c([C@H](/C=C/CCCC(=O)[O-])c3ccccc3)c1O)O[C@@H](c1ccccc1)CC2=O ZINC000195417789 562871831 /nfs/dbraw/zinc/87/18/31/562871831.db2.gz RGZSPQYXJSDKAN-YGIPQIGPSA-N -2 0 660.763 8.690 1 0 in-vitro KKAFRL O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1[O-])c1cccc(Cl)c1[O-] ZINC000205694360 562875705 /nfs/dbraw/zinc/87/57/05/562875705.db2.gz VEJHPHAWLFRSBQ-UHFFFAOYSA-N -2 0 544.605 6.946 1 0 KKAFRL O=C([O-])c1cc(-c2ccc(C(=S)NCc3ccc(-c4ccc(C(=O)[O-])o4)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 ZINC000219058648 562877967 /nfs/dbraw/zinc/87/79/67/562877967.db2.gz DUABZPJSLNDCHQ-UHFFFAOYSA-N -2 0 592.460 6.968 1 0 in-vitro KKAFRL Cn1c2cc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)[O-])cc4O)CCC3)ccc2c(C2CCCC2)c1-c1ccccn1 ZINC000299829731 562884990 /nfs/dbraw/zinc/88/49/90/562884990.db2.gz HXJRSTRINWJHMT-RVDMUPIBSA-N -2 0 578.669 5.993 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C=C(c5ccc(S(=O)(=O)[O-])cc5)c5ccc(S(=O)(=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000299848971 562890371 /nfs/dbraw/zinc/89/03/71/562890371.db2.gz YMBSHGRVBADQHU-QECCCVDYSA-N -2 0 711.043 10.349 1 0 KKAFRL O=C([O-])c1cc(-c2cccc(C(=O)NCc3ccc(-c4ccc(C(=O)[O-])o4)cc3)c2)n(-c2ccc(Cl)c(Cl)c2)n1 ZINC000299861415 562893314 /nfs/dbraw/zinc/89/33/14/562893314.db2.gz LGBCOFPNOSQVRA-UHFFFAOYSA-N -2 0 576.392 6.433 1 0 KKAFRL O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cc(Cl)c([O-])c(Cl)c3)c2)s1)c1cccc(O)c1 ZINC000473150901 562901603 /nfs/dbraw/zinc/90/16/03/562901603.db2.gz NEQXMVHXCSLHPT-UHFFFAOYSA-N -2 0 520.415 6.165 1 0 KKAFRL O=C([O-])CCCc1cn(CC(=O)[O-])c2c1cccc2/C=C/c1ccc(OCCCCc2cccc(Cl)c2)cc1 ZINC000473249084 562905094 /nfs/dbraw/zinc/90/50/94/562905094.db2.gz SVEIXTCDRMVORE-DTQAZKPQSA-N -2 0 546.063 7.359 1 0 KKAFRL COc1ccc(-c2oc3cc([O-])cc(OC)c3c(=O)c2-c2c([O-])cc3oc(-c4ccc(O)c(OC)c4)cc(=O)c3c2[O-])cc1 ZINC000085832365 291979711 /nfs/dbraw/zinc/97/97/11/291979711.db2.gz UHAXIKSDDIGBPQ-UHFFFAOYSA-N -3 0 596.544 5.749 1 0 biogenic,in-vitro KKAFRL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1cccc(O)c1 ZINC000017885403 553600397 /nfs/dbraw/zinc/60/03/97/553600397.db2.gz XRRUMWXHOCJKPC-VSGBNLITSA-N -2 0 508.622 5.787 3 0 KKAFRL O=C([O-])CCC[C@H](O)[C@@H](/C=C\c1ccc(OCCCCOc2ccccc2)cc1)Sc1ccc(C(=O)[O-])cc1 ZINC000003920587 561685644 /nfs/dbraw/zinc/68/56/44/561685644.db2.gz SNKQYMJOLBVONS-ALWXEBPBSA-N -2 0 550.673 6.413 1 0 KKAFRL O=c1oc2cc(O)ccc2c([O-])c1C(c1ccc(/C=C/c2ccccc2)cc1)c1c([O-])c2ccc(O)cc2oc1=O ZINC000005835084 561699018 /nfs/dbraw/zinc/69/90/18/561699018.db2.gz SACMWROIDHEHKM-VOTSOKGWSA-N -2 0 546.531 6.072 1 0 KKAFRL COc1cc(NC(=O)c2ccc(-c3ccc(C(=O)Nc4ccc(C(=O)[O-])c(OC)c4)cc3)cc2)ccc1C(=O)[O-] ZINC000012403143 561710643 /nfs/dbraw/zinc/71/06/43/561710643.db2.gz BPVHZTMSYYMBJG-UHFFFAOYSA-N -2 0 540.528 5.272 1 0 KKAFRL CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C(C(=O)[O-])=C(C(=O)[O-])N1Cc1ccccc1Cl ZINC000013553495 561718434 /nfs/dbraw/zinc/71/84/34/561718434.db2.gz OGNVEEJECPQOFF-HXUWFJFHSA-N -2 0 504.366 5.242 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@@](C)([C@]3(C)CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC(=O)[O-])C(=O)[C@@H]2C1 ZINC000013558248 561719229 /nfs/dbraw/zinc/71/92/29/561719229.db2.gz VCPIQADWIMDUHB-STGHOXGYSA-N -2 0 502.692 6.156 1 0 KKAFRL O=C([O-])c1cccc(C[C@@H](CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)[O-])c1 ZINC000013686640 561724759 /nfs/dbraw/zinc/72/47/59/561724759.db2.gz CMSUWLMDAIGUNV-AREMUKBSSA-N -2 0 510.655 7.134 1 0 KKAFRL CCCCc1nc(C)n(Cc2occc2C(=O)[O-])c(=O)c1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013744588 561726629 /nfs/dbraw/zinc/72/66/29/561726629.db2.gz UQNYGNPOKQTLGL-UHFFFAOYSA-N -2 0 500.551 5.190 1 0 KKAFRL CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc([N-]S(=O)(=O)c3cccnc3)c2)C2CC2)c(=O)o1 ZINC000014943356 561741492 /nfs/dbraw/zinc/74/14/92/561741492.db2.gz AQMCGYBGJJWMDS-RBTNQOKQSA-N -2 0 530.646 5.819 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(C[C@](C/C=C/c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000014953995 561746849 /nfs/dbraw/zinc/74/68/49/561746849.db2.gz DZAZPBQYQDQTEN-HZUPSRCKSA-N -2 0 545.526 6.748 1 0 KKAFRL O=P([O-])([O-])c1cccc(-c2ccc(C[C@@](Cc3ccc(C(F)(F)P(=O)([O-])[O-])cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1 ZINC000024788060 561762443 /nfs/dbraw/zinc/76/24/43/561762443.db2.gz DIRCLNUEXQQLRT-MGBGTMOVSA-N -4 0 675.565 6.357 1 0 in-vitro KKAFRL COC(=O)c1ccc(C(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)n2nnc3ccccc32)cc1 ZINC000025993383 561764794 /nfs/dbraw/zinc/76/47/94/561764794.db2.gz CLRSCKINFSDJJY-UHFFFAOYSA-N -4 0 707.510 5.901 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(C[C@@](Cc2ccc(OCc3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025997489 561765183 /nfs/dbraw/zinc/76/51/83/561765183.db2.gz QYFIFOCIAJOQNA-UUWRZZSWSA-N -2 0 625.612 7.466 1 0 KKAFRL CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@H]1C(=O)N(C)Cc1ccc(Oc2ccccc2)cc1 ZINC000026251290 561774266 /nfs/dbraw/zinc/77/42/66/561774266.db2.gz WTXUUEGELOPLGC-YDPTYEFTSA-N -2 0 622.674 5.536 1 0 KKAFRL CC(C)(C)OC(=O)N[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CSc2ccccc2N(CCCC2CCCCC2)C1=O ZINC000026259754 561775318 /nfs/dbraw/zinc/77/53/18/561775318.db2.gz RVZHXPNDDJEABB-FTJBHMTQSA-N -2 0 661.758 5.578 1 0 KKAFRL CC(C)=CCC/C(C)=C/CCN(C)C(=O)[C@@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@H]1C(=O)N(C)CC/C=C(\C)CCC=C(C)C ZINC000026262725 561775789 /nfs/dbraw/zinc/77/57/89/561775789.db2.gz HOKMYVJGTOJILG-HJNSBHOTSA-N -2 0 558.760 5.716 1 0 KKAFRL O=C([O-])[C@H](Cc1cc(I)c([O-])c(I)c1)c1ccc(-c2ccccc2)cc1 ZINC000026497144 561794544 /nfs/dbraw/zinc/79/45/44/561794544.db2.gz YKQIMDGSCVRXKA-QGZVFWFLSA-N -2 0 570.164 5.679 1 0 KKAFRL CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)ccc4[N-]S(=O)(=O)c4cccc(C(=O)[O-])c4)cc3)sc2c1 ZINC000026571118 561798222 /nfs/dbraw/zinc/79/82/22/561798222.db2.gz GQPNZXOYLAENFN-UHFFFAOYSA-N -2 0 640.164 7.251 1 0 KKAFRL Cc1c(-c2ccccc2)nc(C(C)C)c(CO[P@](=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1 ZINC000026675359 561813842 /nfs/dbraw/zinc/81/38/42/561813842.db2.gz YBUZGGNSJOCXHV-OAQYLSRUSA-N -2 0 501.491 5.524 1 0 KKAFRL CCCc1c(OCCCCCCc2cccc(OCCCCCC(=O)[O-])c2CCC(=O)[O-])ccc2c1CCCC2=O ZINC000026722923 561815564 /nfs/dbraw/zinc/81/55/64/561815564.db2.gz VMIRTMBMCMMEHE-UHFFFAOYSA-N -2 0 566.735 7.381 1 0 KKAFRL CC(C)/C=C\C[C@H](C)[C@@H](C(=O)NCC(=O)[O-])N(CCc1c[nH]c2ccccc12)C(=O)c1cc(Br)cc(Br)c1[O-] ZINC000026723983 561815728 /nfs/dbraw/zinc/81/57/28/561815728.db2.gz JQSWEFWOIVHEJE-NFFHBYQMSA-N -2 0 663.407 5.891 1 0 KKAFRL COc1ccc(CCCCCCCCOc2ccc(CS(=O)(=O)Cc3cccc(C(=O)[O-])c3)nc2/C=C/C(=O)[O-])cc1 ZINC000026990957 561832555 /nfs/dbraw/zinc/83/25/55/561832555.db2.gz OOMPLEOVXWYGSB-HTXNQAPBSA-N -2 0 595.714 5.963 1 0 KKAFRL CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C(C(=O)[O-])=C(C(=O)[O-])N1Cc1ccc(Cl)cc1Cl 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O=C([O-])CCCCN1c2ccc(I)cc2C(=O)N([C@@H](C(=O)[O-])c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)C1=O ZINC000038377639 562071473 /nfs/dbraw/zinc/07/14/73/562071473.db2.gz JFDPWVMFHFOLFW-JWQCQUIFSA-N -2 0 681.310 6.209 1 0 KKAFRL C[C@@]1(c2ccccc2)c2cc(C(=O)[O-])sc2C(=O)c2c1c1ccccc1n2Cc1ccc(OCC(=O)[O-])cc1 ZINC000043322897 562647781 /nfs/dbraw/zinc/64/77/81/562647781.db2.gz ZUOAPTOZFPLWNO-WJOKGBTCSA-N -2 0 537.593 5.811 1 0 KKAFRL CCCC[C@]1([C@@H](O)/C=C/C(C)=C/C(=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)O1 ZINC000043352621 562647958 /nfs/dbraw/zinc/64/79/58/562647958.db2.gz NZGQKOHEVGNGEN-VXTFCVHNSA-N -2 0 560.728 5.716 1 0 KKAFRL CC(=O)O[C@H](CCC(C)C)[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@]12C ZINC000044264695 562652729 /nfs/dbraw/zinc/65/27/29/562652729.db2.gz XNXDXFXCAJBTJM-BNZAYMFCSA-N -2 0 620.827 5.555 1 0 KKAFRL CC[C@@](C)(CC(=O)[O-])CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C ZINC000044305826 562653580 /nfs/dbraw/zinc/65/35/80/562653580.db2.gz SVXSTISDCCZLCC-CXMKISMBSA-N -2 0 612.892 9.066 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3[nH]ccc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000049615444 562666647 /nfs/dbraw/zinc/66/66/47/562666647.db2.gz VCCUORNBSLECNP-FGLZHOHTSA-N -2 0 662.743 5.490 1 0 KKAFRL O=C([O-])[C@H](Cc1ccc(F)c(Br)c1)NC(=O)c1cc(Cl)c(Cl)cc1[N-]S(=O)(=O)c1cccc2nccnc21 ZINC000049677769 562668309 /nfs/dbraw/zinc/66/83/09/562668309.db2.gz BZVZYXCWVJJFDH-FQEVSTJZSA-N -2 0 642.290 5.065 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C[C@@H]1CC(c2ccccc2)=NO1)C[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000049694951 562670028 /nfs/dbraw/zinc/67/00/28/562670028.db2.gz REYZTLDFNDLPPL-HDQBFFLKSA-N -2 0 736.762 6.245 1 0 KKAFRL 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)OC)O2)O[C@H]1/C=C/C=C/C(=O)[O-] ZINC000049708111 562670848 /nfs/dbraw/zinc/67/08/48/562670848.db2.gz LONWQJYWXZUCPZ-SIZMBKJQSA-N -2 0 660.801 5.830 1 0 KKAFRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000049783798 562683218 /nfs/dbraw/zinc/68/32/18/562683218.db2.gz KVVOHEZJRCCRBF-VOFZAGMQSA-N -2 0 502.692 5.125 1 0 KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1CCC(=O)[O-] ZINC000049792900 562684556 /nfs/dbraw/zinc/68/45/56/562684556.db2.gz SMNCEXHPBATBIT-UHFFFAOYSA-N -2 0 580.721 8.463 1 0 KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccc4[nH]ccc4c3)cc(-c3cccc(F)c3)c2)c1CCC(=O)[O-] ZINC000049793117 562684595 /nfs/dbraw/zinc/68/45/95/562684595.db2.gz RXYLPMOUGCSLRJ-UHFFFAOYSA-N -2 0 637.748 9.084 1 0 KKAFRL O=C(Nc1ccc2ccc(C(=O)Nc3cccc(S(=O)(=O)[O-])c3)cc2c1)Nc1ccc2ccc(C(=O)Nc3cccc(S(=O)(=O)[O-])c3)cc2c1 ZINC000049823040 562686954 /nfs/dbraw/zinc/68/69/54/562686954.db2.gz HICMCFQFQYHELC-UHFFFAOYSA-N -2 0 710.746 6.635 1 0 KKAFRL S=C([N-]c1ccccc1SCCCSc1ccccc1[N-]C(=S)Nc1ccccc1)Nc1ccccc1 ZINC000049867537 562689547 /nfs/dbraw/zinc/68/95/47/562689547.db2.gz WESCDPYRGINMDY-UHFFFAOYSA-N -2 0 560.839 8.579 1 0 KKAFRL S=C([N-]c1ccccc1SCCSc1ccccc1[N-]C(=S)Nc1ccccc1)Nc1ccccc1 ZINC000049878614 562690750 /nfs/dbraw/zinc/69/07/50/562690750.db2.gz VRIQKTBDJFQATJ-UHFFFAOYSA-N -2 0 546.812 8.189 1 0 KKAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(OS(=O)(=O)[O-])ccc1OS(=O)(=O)[O-] ZINC000049889226 562691915 /nfs/dbraw/zinc/69/19/15/562691915.db2.gz XSEWDLLFUPPPPL-PYHSYOTJSA-N -2 0 747.073 11.918 1 0 KKAFRL CC(C)C(C)(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000049898385 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JYGZCEFVPFHDPD-RAMXYVRUSA-N -2 0 544.773 7.483 1 0 KKAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H]([N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)[O-] ZINC000071341567 562720019 /nfs/dbraw/zinc/72/00/19/562720019.db2.gz DQUOGNQURWTDNQ-BCYUYYMPSA-N -2 0 555.631 6.266 1 0 KKAFRL O=C([O-])CCCCC(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)[O-])cc12 ZINC000072107930 562721359 /nfs/dbraw/zinc/72/13/59/562721359.db2.gz BRCTUWHHAOGZCP-UHFFFAOYSA-N -2 0 529.545 5.608 1 0 KKAFRL O=C([O-])Cc1ccc(Oc2ccc(C(=O)NC3CCC3)cc2[N-]S(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1 ZINC000073275505 562737253 /nfs/dbraw/zinc/73/72/53/562737253.db2.gz NJVQKXWXRNOABJ-UHFFFAOYSA-N -2 0 549.432 5.496 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000073292573 562737570 /nfs/dbraw/zinc/73/75/70/562737570.db2.gz IWYDXTFMQZKWDQ-UHFFFAOYSA-N -2 0 581.474 5.752 1 0 KKAFRL CCC(c1c([O-])c(C(=O)CC(C)C)c([O-])c(C(=O)CC(C)C)c1O)c1c(O)c(C(=O)CC(C)C)c([O-])c(C(=O)CC(C)C)c1O ZINC000073311637 562737859 /nfs/dbraw/zinc/73/78/59/562737859.db2.gz LZUSQXDERFSRCW-UHFFFAOYSA-N -3 0 628.759 7.377 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2ccc3c(c2)OC[C@H]3CC(=O)[O-])c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073390235 562738555 /nfs/dbraw/zinc/73/85/55/562738555.db2.gz VAKABXSYVOUWBA-QGZVFWFLSA-N -2 0 593.485 6.067 1 0 KKAFRL CCCCNC(=O)c1ccc(Sc2ccc(CC(=O)[O-])cc2)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000082154668 562740382 /nfs/dbraw/zinc/74/03/82/562740382.db2.gz CGTNCTAAYPNSDW-UHFFFAOYSA-N -2 0 567.516 6.102 1 0 KKAFRL CCOP(=O)(OCC)[C@H](Nc1ccc(C(=O)[O-])cc1)c1ccc([C@@H](Nc2ccc(C(=O)[O-])cc2)P(=O)(OCC)OCC)cc1 ZINC000082170584 562741495 /nfs/dbraw/zinc/74/14/95/562741495.db2.gz VUZJCUFHVIDLGZ-NSOVKSMOSA-N -2 0 648.586 7.837 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C[C@@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1)C[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000095536717 562754076 /nfs/dbraw/zinc/75/40/76/562754076.db2.gz SICGILBDGWFFNA-YGUODDHLSA-N -2 0 812.860 7.912 1 0 KKAFRL CO[C@@H](CC(C)C)c1ccc2ccc(-c3ccc([C@@](Cc4ccc(C(F)(F)P(=O)([O-])[O-])cc4)(c4ccccc4)n4nnc5ccccc54)cc3)c(P(=O)([O-])[O-])c2n1 ZINC000095537345 562754340 /nfs/dbraw/zinc/75/43/40/562754340.db2.gz QMJPTLBHDYKKJF-ZSFNYQMMSA-N -4 0 812.747 8.445 1 0 KKAFRL CO[C@@H](CC(C)C)c1ccc2ccc(-c3ccc([C@](Cc4ccc(C(F)(F)P(=O)([O-])[O-])cc4)(c4ccccc4)n4nnc5ccccc54)cc3)c(P(=O)([O-])[O-])c2n1 ZINC000095537347 562754353 /nfs/dbraw/zinc/75/43/53/562754353.db2.gz QMJPTLBHDYKKJF-HPJJWIKHSA-N -4 0 812.747 8.445 1 0 KKAFRL O=C(Nc1cccc(Cl)c1)Nc1cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)c1 ZINC000095539465 562755057 /nfs/dbraw/zinc/75/50/57/562755057.db2.gz UGYJHXSSQIKTKD-UHFFFAOYSA-N -2 0 745.191 7.288 1 0 KKAFRL N=C(Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)[O-])c3)cc2c1 ZINC000095540652 562755873 /nfs/dbraw/zinc/75/58/73/562755873.db2.gz KVVUGKNHDAQCOL-UHFFFAOYSA-N -2 0 778.652 7.757 1 0 KKAFRL CO[C@H](CC(C)C)c1ccc2cc(-c3ccc(C[C@](Cc4ccc(C(F)(F)P(=O)([O-])[O-])cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)([O-])[O-])c2n1 ZINC000095608014 562783297 /nfs/dbraw/zinc/78/32/97/562783297.db2.gz USHZWXCUJLENMD-QHIUNZLJSA-N -4 0 826.774 8.639 1 0 KKAFRL Cc1ccc2cc(-c3ccc(C[C@](Cc4ccc(C(F)(F)P(=O)([O-])[O-])cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)([O-])[O-])c2n1 ZINC000095608085 562783332 /nfs/dbraw/zinc/78/33/32/562783332.db2.gz SZXQFEXBARNEFM-QNGWXLTQSA-N -4 0 740.640 7.214 1 0 KKAFRL C[C@@H](NC(=O)[C@@](C)(Cc1cn(C(=O)OCOC(=O)c2ccc(COP(=O)([O-])[O-])cc2)c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1 ZINC000095608235 562783438 /nfs/dbraw/zinc/78/34/38/562783438.db2.gz HWQWRDCPBHSHCR-ZCQGCHJCSA-N -2 0 783.727 6.901 1 0 KKAFRL O=C([O-])c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1C(=O)[O-] ZINC000095611480 562785074 /nfs/dbraw/zinc/78/50/74/562785074.db2.gz HMOZNQRMMQTHID-ZUQXEDMSSA-N -2 0 751.880 6.605 1 0 KKAFRL CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1C[C@H](C(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)[C@H](C(=O)[O-])[C@]1(CC(=O)[O-])C(=O)[O-] ZINC000095612195 562785304 /nfs/dbraw/zinc/78/53/04/562785304.db2.gz SZUVGFMDDVSKSI-ZYUOGMPQSA-N -3 0 750.845 7.331 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2cccc(OCCCCCCOc3ccc(/C(=C\CCCCC(=O)[O-])c4cccnc4)cc3)c2)O[C@@H]1c1ccccc1O ZINC000095613361 562786254 /nfs/dbraw/zinc/78/62/54/562786254.db2.gz XWOFCNIWGUYANX-XFJMSKARSA-N -2 0 763.928 10.096 1 0 KKAFRL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3cccc(Cl)c3Cl)c1)C1CC1)CCCCCC2 ZINC000101180909 562809731 /nfs/dbraw/zinc/80/97/31/562809731.db2.gz CCMZLKVWROOPMZ-QHCPKHFHSA-N -2 0 548.488 6.654 1 0 KKAFRL CCCC[C@@]1(OC(=O)CCC(=O)[O-])CC[C@]2(CC[C@H](C)[C@@H](C/C=C(\C)COC(=O)CCC(=O)[O-])O2)O[C@H]1/C=C/C(C)=C/C(=O)[O-] ZINC000101672932 562811679 /nfs/dbraw/zinc/81/16/79/562811679.db2.gz YNLYBWKKCRIWOI-AKXZREBKSA-N -3 0 636.735 5.345 1 0 KKAFRL O=C([O-])c1ccc(Oc2ccccc2C(F)(F)F)cc1[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000103247477 562819974 /nfs/dbraw/zinc/81/99/74/562819974.db2.gz VAIJOJWYOYWYGN-UHFFFAOYSA-N -2 0 522.320 5.821 1 0 KKAFRL O=C(Nc1ccc(C2CCCCC2)cc1)c1nc(-c2ccccc2)sc1Cc1ccc(OP(=O)([O-])[O-])cc1 ZINC000118367765 562830268 /nfs/dbraw/zinc/83/02/68/562830268.db2.gz LZVCYCUWJCYFFM-UHFFFAOYSA-N -2 0 548.601 7.172 1 0 KKAFRL O=C([O-])CCCN1C[C@H](c2nnn[n-]2)Oc2c(CCc3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000140802927 562833391 /nfs/dbraw/zinc/83/33/91/562833391.db2.gz LVVXXWCIOYFPSY-MUUNZHRXSA-N -2 0 541.652 5.192 1 0 KKAFRL CC1(C)CC2(CC(C)(C)c3c2c(Br)c(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c3Br)c2c1c(Br)c(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2Br ZINC000150550530 562844572 /nfs/dbraw/zinc/84/45/72/562844572.db2.gz WYOZXPRSNDIGSB-UHFFFAOYSA-N -4 0 976.259 5.112 1 0 KKAFRL O=C(C=C([O-])c1cccc(OCc2ccccc2)c1)C(=O)NC1CCC(NC(=O)C(=O)C=C([O-])c2cccc(OCc3ccccc3)c2)CC1 ZINC000150605843 562847790 /nfs/dbraw/zinc/84/77/90/562847790.db2.gz JZOFFBHQWNXQRY-UHFFFAOYSA-N -2 0 674.750 5.372 1 0 KKAFRL CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000169297891 562852634 /nfs/dbraw/zinc/85/26/34/562852634.db2.gz WBHAMVHLRVKJRH-CVEZPSMGSA-N -3 0 674.897 5.138 1 0 KKAFRL O=C([O-])CCC[C@H](/C=C/c1ccccc1)c1c(O)c2c(c([C@@H](/C=C/c3ccccc3)CCCC(=O)[O-])c1O)O[C@@H](c1ccccc1)CC2=O ZINC000195416317 562871810 /nfs/dbraw/zinc/87/18/10/562871810.db2.gz VDGBAYIBHQEDHS-RCQINWJESA-N -2 0 660.763 8.908 1 0 in-vitro KKAFRL CC1(C)[C@@H](O)C[C@H](O)[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(C(=O)[O-])CC[C@]3(C(=O)[O-])CC[C@]21C ZINC000299859840 562892840 /nfs/dbraw/zinc/89/28/40/562892840.db2.gz IKRIJRLFAWHSEC-ZXEHCNGXSA-N -2 0 502.692 5.269 1 0 KKAFRL O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccc(-c2cn(-c3ccccc3)nn2)cc1[O-])c1ccc(-c2cn(-c3ccccc3)nn2)cc1[O-] ZINC000299860830 562893066 /nfs/dbraw/zinc/89/30/66/562893066.db2.gz HGJOLTCLYJRDSX-UHFFFAOYSA-N -2 0 796.458 8.788 1 0 KKAFRL CC(=O)N(Cc1ccc(-c2ccc(C(=O)[O-])o2)cc1)Cc1cccc(-c2cc(C(=O)[O-])nn2-c2ccc(Cl)c(Cl)c2)c1 ZINC000299861403 562893290 /nfs/dbraw/zinc/89/32/90/562893290.db2.gz LEMMOMGQSFEWKD-UHFFFAOYSA-N -2 0 604.446 7.051 1 0 KKAFRL COc1ccc(CSc2ccc(C(=O)c3cc(Cl)c(Cl)n3-c3c(Cl)c(Cl)[nH]c3C(=O)c3ccc(SCc4ccc(OC)cc4)cc3[O-])c([O-])c2)cc1 ZINC000299863583 562893829 /nfs/dbraw/zinc/89/38/29/562893829.db2.gz LDJNKDOQKMBGJU-UHFFFAOYSA-N -2 0 814.596 10.894 1 0 KKAFRL CC(C)(C)c1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(N(CC(=O)[O-])S(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1 ZINC000473102912 562898115 /nfs/dbraw/zinc/89/81/15/562898115.db2.gz LPKUZUTXBLBZSN-UHFFFAOYSA-N -2 0 666.818 5.995 1 0 KKAFRL C=CC1=C(C)C2=N[C@H]1CC1=N[C@H](Cc3[nH]c(c(CCC(=O)[O-])c3C)C[C@@H]3N=C(C2)C(C)=C3CCC(=O)[O-])C(CCC(=O)[O-])=C1C ZINC000032787247 571744201 /nfs/dbraw/zinc/74/42/01/571744201.db2.gz QTGZHJUSEYHULR-YPKYBTACSA-N -3 0 614.743 5.554 1 0 endogenous,in-vitro KKAFRL C[C@@]1(C(=O)[O-])CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@H]5CC[C@@]43C)[C@@H]2C1 ZINC000100777884 571826019 /nfs/dbraw/zinc/82/60/19/571826019.db2.gz CLXOLTFMHAXJST-TXWKNLMHSA-N -2 0 502.692 5.271 1 0 endogenous,in-man KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2F)NC(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000003932564 561687765 /nfs/dbraw/zinc/68/77/65/561687765.db2.gz DTIUNJKXSTZBDT-PFSRLBQRSA-N -2 0 681.721 5.024 1 0 KKAFRL CCCc1cc(-c2nc(CC(=O)[O-])cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)[O-] ZINC000003961825 561691121 /nfs/dbraw/zinc/69/11/21/561691121.db2.gz LMHOCAPOMOVOTR-IBGZPJMESA-N -2 0 509.624 5.742 1 0 KKAFRL O=C([O-])/C=C/c1nc(CSCc2cccc(C(=O)[O-])c2)ccc1OCCCCCCCCc1ccccc1 ZINC000013738743 561725801 /nfs/dbraw/zinc/72/58/01/561725801.db2.gz WHBSXEGKJBUYRK-HTXNQAPBSA-N -2 0 533.690 7.273 1 0 KKAFRL CC(C)[C@@H](c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000014943450 561741661 /nfs/dbraw/zinc/74/16/61/561741661.db2.gz LKWOENQGRXKRQP-SANMLTNESA-N -2 0 532.662 6.141 1 0 KKAFRL O=C([O-])c1ccc(C[C@](Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(C(=O)c2ccccc2)c2ccccc2)cc1 ZINC000014128041 561736767 /nfs/dbraw/zinc/73/67/67/561736767.db2.gz NAUCBJQHAWOWPM-GDLZYMKVSA-N -3 0 550.494 6.218 1 0 KKAFRL CCC[C@@H](c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000014943448 561741750 /nfs/dbraw/zinc/74/17/50/561741750.db2.gz UJHPSSIRIQYFHE-QHCPKHFHSA-N -2 0 532.662 6.285 1 0 KKAFRL COc1ccc(CCCCCCCCOc2ccc(C[S@@](=O)c3cccc(C(=O)[O-])c3)nc2C=CC(=O)[O-])cc1 ZINC000014263716 561738745 /nfs/dbraw/zinc/73/87/45/561738745.db2.gz HSUHPIDTBSIZDY-WVSMAGBWSA-N -2 0 565.688 6.156 1 0 KKAFRL CCCc1cc(-c2ccc(OCCCC(C)(C)C(=O)[O-])cc2CCC)ccc1OCCCC(C)(C)C(=O)[O-] ZINC000025978451 561763682 /nfs/dbraw/zinc/76/36/82/561763682.db2.gz NWMWOPIJCMLLOT-UHFFFAOYSA-N -2 0 526.714 7.798 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(C[C@@](Cc2ccc(Br)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025996672 561765042 /nfs/dbraw/zinc/76/50/42/561765042.db2.gz VVHNEMAMQJWZGQ-HHHXNRCGSA-N -2 0 598.384 6.650 1 0 KKAFRL O=C([O-])CCCCCCCOc1ccc(NC(=O)C2=C([O-])CN(c3ccc(Br)cc3)C2=O)cc1 ZINC000026009305 561765750 /nfs/dbraw/zinc/76/57/50/561765750.db2.gz UEIGNLQJKRAZMZ-UHFFFAOYSA-N -2 0 531.403 5.051 1 0 KKAFRL CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccc(C(=O)[O-])cc2)[C@H](C(=O)[O-])C1 ZINC000026168446 561769608 /nfs/dbraw/zinc/76/96/08/561769608.db2.gz XJUNQKKEQZRWQC-SANMLTNESA-N -2 0 552.672 5.516 1 0 KKAFRL O=C([O-])CC(CCCCCCCCCCC(CC(=O)[O-])(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000026180079 561771540 /nfs/dbraw/zinc/77/15/40/561771540.db2.gz ZHNHHDJUKFLIMS-UHFFFAOYSA-N -2 0 590.804 9.809 1 0 KKAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)[O-])C(C)C)C(=O)[O-] ZINC000026188451 561773098 /nfs/dbraw/zinc/77/30/98/561773098.db2.gz XSPCHBMNSMQTKS-VBIODVDZSA-N -2 0 663.897 5.290 1 0 KKAFRL CC(C)N(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@H]1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C(C)C ZINC000026254501 561774776 /nfs/dbraw/zinc/77/47/76/561774776.db2.gz QFJFRKABPBFFGA-ZYADHFCISA-N -2 0 678.782 7.093 1 0 KKAFRL CCCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@H]1C(=O)N(CCCCC)Cc1ccc(Oc2ccccc2)cc1 ZINC000026260363 561775480 /nfs/dbraw/zinc/77/54/80/561775480.db2.gz RSNIVJRTPLVCKJ-YKKXUYLKSA-N -2 0 734.890 8.657 1 0 KKAFRL O=C([O-])CCc1cc(S(=O)(=O)c2cccc(C(=O)[O-])c2)ccc1OCCCCCCc1ccccc1 ZINC000026672303 561812746 /nfs/dbraw/zinc/81/27/46/561812746.db2.gz KDNMVHRYHFFDMT-UHFFFAOYSA-N -2 0 510.608 5.417 1 0 KKAFRL CCc1c(-c2ccccc2)nc(C(C)C)c(/C=C/[P@](=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1 ZINC000026673479 561813140 /nfs/dbraw/zinc/81/31/40/561813140.db2.gz LPNRUMVKXCLEBE-JXVRESAISA-N -2 0 511.530 6.317 1 0 in-vitro KKAFRL CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(OP(=O)([O-])[O-])cc3)cc21 ZINC000026737055 561817662 /nfs/dbraw/zinc/81/76/62/561817662.db2.gz CBAHHMKDROBUSP-MUUNZHRXSA-N -2 0 588.582 5.531 1 0 KKAFRL Cc1cc(S(=O)(=O)[N-]c2nc3ccccc3nc2-c2ccc(Br)cc2)c([S-])cc1Cl ZINC000027312980 561851090 /nfs/dbraw/zinc/85/10/90/561851090.db2.gz BEVRGOFZBVSKHW-UHFFFAOYSA-N -2 0 520.861 6.111 1 0 KKAFRL O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)[N-]c2nncn2-c2ccc(F)cc2)c([S-])cc1Cl ZINC000027319653 561852412 /nfs/dbraw/zinc/85/24/12/561852412.db2.gz BLQIVFFECKDLSX-UHFFFAOYSA-N -2 0 538.413 5.055 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC2CCCCCC2)cc(C(=O)[O-])c1 ZINC000027432648 561859602 /nfs/dbraw/zinc/85/96/02/561859602.db2.gz QEMXANBBCKMRJT-ZIBMHNJUSA-N -2 0 713.831 6.359 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC2CCCCCC2)cc(C(=O)[O-])c1 ZINC000027432639 561859620 /nfs/dbraw/zinc/85/96/20/561859620.db2.gz QEMXANBBCKMRJT-HJHAHEOBSA-N -2 0 713.831 6.359 1 0 KKAFRL CC1(C)O[C@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(Cc1cccc(C(=O)[O-])c1)C(=O)N(Cc1cccc(C(=O)[O-])c1)[C@@H]2Cc1ccccc1 ZINC000027431180 561859297 /nfs/dbraw/zinc/85/92/97/561859297.db2.gz LNGXSUWDQUHCFS-PZMYXVABSA-N -2 0 634.729 6.264 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccccc2)cc(C(=O)[O-])c1 ZINC000027435185 561859976 /nfs/dbraw/zinc/85/99/76/561859976.db2.gz NXLOLLIJVLONMK-UGDNZXLPSA-N -2 0 737.853 6.735 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H]2CCCN2C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000027435400 561859990 /nfs/dbraw/zinc/85/99/90/561859990.db2.gz VWBYYVYWBITGIF-CDUVUPAJSA-N -2 0 701.820 5.869 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC2CCCCC2)cc(C(=O)[O-])c1 ZINC000027435216 561859999 /nfs/dbraw/zinc/85/99/99/561859999.db2.gz URHMUXWEQPHCTI-HFBFJOGASA-N -2 0 699.804 5.969 1 0 KKAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(OC(C)(C)C)cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027522326 561864378 /nfs/dbraw/zinc/86/43/78/561864378.db2.gz HJTHBXIMXNPTKV-OIKPOIBNSA-N -2 0 670.785 5.204 1 0 KKAFRL CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CO[P@](=O)([O-])C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C)C(C)C)C(=O)[O-] ZINC000027518446 561862276 /nfs/dbraw/zinc/86/22/76/561862276.db2.gz FBAYEMRGZYQUMX-GKAKRQOPSA-N -2 0 673.854 5.212 1 0 KKAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027521332 561864050 /nfs/dbraw/zinc/86/40/50/561864050.db2.gz DXGHOPVMCUENRE-OIKPOIBNSA-N -2 0 654.786 5.324 1 0 KKAFRL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3C(=O)[O-])c(Br)c2c1 ZINC000027657336 561878052 /nfs/dbraw/zinc/87/80/52/561878052.db2.gz TXKDIGLMFAYGQH-UHFFFAOYSA-N -2 0 531.790 6.500 1 0 KKAFRL CCCCC/C=C/c1cccc(C/C=C\[C@@H](SCc2ccc(C(=O)[O-])cc2OC)[C@@H](O)CCCC(=O)[O-])c1 ZINC000027736122 561881856 /nfs/dbraw/zinc/88/18/56/561881856.db2.gz OFXBVQQSDFFLDY-LOLOYBBRSA-N -2 0 540.722 7.003 1 0 KKAFRL CCc1nc2c(nc(C(=O)[O-])cc2C)n1Cc1ccc2oc(-c3ccccc3[N-]S(=O)(=O)C(F)(F)F)c(Br)c2c1 ZINC000027760529 561883954 /nfs/dbraw/zinc/88/39/54/561883954.db2.gz MCZUJBGTUQZMTR-UHFFFAOYSA-N -2 0 637.434 6.486 1 0 KKAFRL CSCC[C@@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@H](COc1ccccc1)C(=O)[O-])C(=O)[O-] ZINC000027767492 561884791 /nfs/dbraw/zinc/88/47/91/561884791.db2.gz IBZFHGYXPGVJDB-RGSZASNESA-N -2 0 535.662 5.005 1 0 KKAFRL CC(=C\C(=O)[O-])/C(=C/c1ccc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2c1)c1cccc(C(=O)[O-])c1 ZINC000027870020 561888085 /nfs/dbraw/zinc/88/80/85/561888085.db2.gz DUNJKTVNFSAEDX-OWTPIVTCSA-N -2 0 570.641 8.268 1 0 KKAFRL CC(=O)O[C@H](CCC(C)C)[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C[C@H](OS(=O)(=O)[O-])[C@@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@]12C ZINC000027885059 561889414 /nfs/dbraw/zinc/88/94/14/561889414.db2.gz XNXDXFXCAJBTJM-SKYNXHRQSA-N -2 0 620.827 5.555 1 0 KKAFRL O=C([O-])[C@H](Cc1ccccc1)N1CSC(=S)N(CCCCCCN2CN([C@@H](Cc3ccccc3)C(=O)[O-])CSC2=S)C1 ZINC000028570048 561938468 /nfs/dbraw/zinc/93/84/68/561938468.db2.gz UJVOVJZLAUTSAD-UIOOFZCWSA-N -2 0 646.926 5.040 1 0 KKAFRL O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028760253 561957812 /nfs/dbraw/zinc/95/78/12/561957812.db2.gz XIYLRLVVCIVYNV-AFEGNUHBSA-N -2 0 644.661 5.129 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2ccc3cc(/C(=C\CCCCC(=O)[O-])c4cccnc4)ccc3c2)O[C@@H]1c1ccccc1O ZINC000029342202 562015498 /nfs/dbraw/zinc/01/54/98/562015498.db2.gz AGUVDDWIYNOPDR-GYSLRDHHSA-N -2 0 621.730 8.231 1 0 KKAFRL O=C([O-])[C@@H](Cc1ccc(-n2cccc2)cc1)C[C@@H](Cc1ccc(-n2cccc2)cc1)C(=O)NC1CCC(C(=O)[O-])CC1 ZINC000029414142 562022567 /nfs/dbraw/zinc/02/25/67/562022567.db2.gz WTZGDCJQLWHTGJ-WXYHAQAZSA-N -2 0 567.686 5.520 1 0 KKAFRL O=C([O-])c1cc(/C=C/c2ccc(/C=C/c3ccc(O)c(C(=O)[O-])c3)c(I)c2)ccc1O ZINC000029561579 562033306 /nfs/dbraw/zinc/03/33/06/562033306.db2.gz ITFHEGXMRYCTLF-WMWQKROPSA-N -2 0 528.298 5.440 1 0 KKAFRL C[C@]12CC[C@H]3[C@@](C)(CC[C@@H]4[C@]3(C)CC[C@@H]3O[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]43C)[C@@H]1Cc1c2c(OS(=O)(=O)[O-])ccc1OS(=O)(=O)[O-] ZINC000038377619 562071486 /nfs/dbraw/zinc/07/14/86/562071486.db2.gz XXJQNRPPCJSVDF-HNFVNZPHSA-N -2 0 694.953 7.877 1 0 in-vivo KKAFRL O=C([O-])CCN1c2ccc(I)cc2C(=O)N([C@H](C(=O)[O-])c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)C1=O ZINC000038377641 562071491 /nfs/dbraw/zinc/07/14/91/562071491.db2.gz FELRJPIAMHMGEQ-PKTZIBPZSA-N -2 0 653.256 5.429 1 0 KKAFRL O=C([O-])CCCCN1c2ccc(I)cc2C(=O)N([C@@H](C(=O)[O-])c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)C1=O ZINC000038377640 562071526 /nfs/dbraw/zinc/07/15/26/562071526.db2.gz JFDPWVMFHFOLFW-LOSJGSFVSA-N -2 0 681.310 6.209 1 0 KKAFRL COc1ccc(-c2cc(=O)c3c([O-])c(Oc4ccc(-c5cc(=O)c6c(O)cc([O-])cc6o5)cc4)c([O-])cc3o2)cc1 ZINC000085491587 560075212 /nfs/dbraw/zinc/07/52/12/560075212.db2.gz JLHZOLWNLOEMKU-UHFFFAOYSA-N -3 0 552.491 5.857 1 0 biogenic,in-vitro KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1cc(-c2ccccc2)no1)C[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000043312718 562647608 /nfs/dbraw/zinc/64/76/08/562647608.db2.gz ITMFWUAKJPURIP-NINLVYDZSA-N -2 0 734.746 6.559 1 0 KKAFRL CCCC[C@]1([C@H](/C=C/C(C)=C/C(=O)[O-])OC)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)O1 ZINC000043356544 562647995 /nfs/dbraw/zinc/64/79/95/562647995.db2.gz OOESZHXPFLMAOA-LTPNEUAOSA-N -2 0 574.755 6.370 1 0 KKAFRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000043627777 562650281 /nfs/dbraw/zinc/65/02/81/562650281.db2.gz KVCMCAKBAUHBEG-NFSMWPDXSA-N -2 0 598.865 8.531 1 0 KKAFRL O=C(Nc1cc(Br)c([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1 ZINC000044351229 562654509 /nfs/dbraw/zinc/65/45/09/562654509.db2.gz GLCBTKMXGYMXNQ-UHFFFAOYSA-N -2 0 544.819 5.400 1 0 KKAFRL C[C@H](CC[C@H](C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])C[C@]4(C)[C@@]3(C)CC[C@]12C ZINC000049649359 562667890 /nfs/dbraw/zinc/66/78/90/562667890.db2.gz CNQBHNPFQACBNN-WRWQAZOYSA-N -3 0 702.951 5.918 1 0 KKAFRL O=C(N[C@@H](COP(=O)([O-])[O-])Cc1ccccc1)N1CCCC[C@H]1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1 ZINC000049670176 562668224 /nfs/dbraw/zinc/66/82/24/562668224.db2.gz MFFCCSRABYHCPY-VTIYRKAUSA-N -2 0 636.726 6.229 1 0 KKAFRL CCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OCC)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049680051 562669085 /nfs/dbraw/zinc/66/90/85/562669085.db2.gz ZICXFSRKEBMUAN-UHFFFAOYSA-N -2 0 567.447 5.362 1 0 KKAFRL C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](C=C(c5cccc6cc(S(=O)(=O)[O-])ccc65)c5cccc6cc(S(=O)(=O)[O-])ccc65)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000049707334 562670836 /nfs/dbraw/zinc/67/08/36/562670836.db2.gz DXJNAPCAKMPMMA-RZPUDCHJSA-N -2 0 714.946 8.938 1 0 KKAFRL 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@H]1C ZINC000049709673 562671428 /nfs/dbraw/zinc/67/14/28/562671428.db2.gz FDSHABLAXMGQTM-VEDNGPAVSA-N -3 0 502.692 6.494 1 0 KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccccc3)c2)c1CCC(=O)[O-] ZINC000049777817 562680568 /nfs/dbraw/zinc/68/05/68/562680568.db2.gz YORKJPDVJIQBEW-UHFFFAOYSA-N -2 0 586.750 8.525 1 0 KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3cncnc3)c2)c1CCC(=O)[O-] ZINC000049792471 562684405 /nfs/dbraw/zinc/68/44/05/562684405.db2.gz GEMDIBNHNZCBIC-UHFFFAOYSA-N -2 0 588.726 7.315 1 0 KKAFRL CC(C)C(C)(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000049898386 562692515 /nfs/dbraw/zinc/69/25/15/562692515.db2.gz OMVMXVQXKFNILT-WPXUAQNWSA-N -3 0 716.978 6.164 1 0 KKAFRL O=C([O-])CN1c2ccc(I)cc2C(=O)N([C@H](C(=O)[O-])c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)C1=O ZINC000049938194 562695093 /nfs/dbraw/zinc/69/50/93/562695093.db2.gz NGQMFSXASTVFRU-YADHBBJMSA-N -2 0 639.229 5.039 1 0 KKAFRL COCCO[C@@H](C)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5[C@H](C)OCCOC)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C ZINC000058614540 562701093 /nfs/dbraw/zinc/70/10/93/562701093.db2.gz JWUQJYSXLSHMTF-UIOOFZCWSA-N -2 0 714.860 7.586 1 0 KKAFRL O=C([O-])c1cn(-c2ccccc2C(=O)[O-])c2cc(Cl)c(Nc3c(F)cc(F)cc3Cl)cc2c1=O ZINC000058638794 562701242 /nfs/dbraw/zinc/70/12/42/562701242.db2.gz OEMJXSVJXPIFMA-UHFFFAOYSA-N -2 0 505.260 5.716 1 0 in-vitro KKAFRL CC(C)(O)[C@@H]1CC[C@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CCC(=O)[O-] ZINC000066259360 562715269 /nfs/dbraw/zinc/71/52/69/562715269.db2.gz OZIATFDLBHPFDD-GDTSQONKSA-N -2 0 504.708 5.947 1 0 KKAFRL O=C([O-])C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)[O-])cc3)c(C(=O)Nc3cccc(OCc4ccccc4)c3)c2)cc1 ZINC000072169823 562730266 /nfs/dbraw/zinc/73/02/66/562730266.db2.gz ZEUCIESWWNLADU-UHFFFAOYSA-N -2 0 659.647 6.211 1 0 KKAFRL O=C([O-])C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)[O-])cc3)c(C(=O)Nc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)c2)cc1 ZINC000072170303 562730326 /nfs/dbraw/zinc/73/03/26/562730326.db2.gz VOJWGGTZIBFRLD-UHFFFAOYSA-N -2 0 721.718 8.091 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)c1 ZINC000073292582 562737555 /nfs/dbraw/zinc/73/75/55/562737555.db2.gz RCNPFBDHHONVRW-UHFFFAOYSA-N -2 0 581.474 5.752 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2ccc3c(ccn3CC(=O)[O-])c2)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000082155093 562740430 /nfs/dbraw/zinc/74/04/30/562740430.db2.gz WPAOLAILIROHNR-UHFFFAOYSA-N -2 0 590.485 6.156 1 0 KKAFRL 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]1CC/C(C)=C/C(=O)[O-] ZINC000082190571 562742556 /nfs/dbraw/zinc/74/25/56/562742556.db2.gz WBKGGGSUUMPJST-AUDRSDHGSA-N -3 0 662.817 6.355 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000095536704 562754013 /nfs/dbraw/zinc/75/40/13/562754013.db2.gz ICSDSFFBTUMVKX-PHAHKRTLSA-N -2 0 743.797 7.571 1 0 KKAFRL CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)COc1cccc2ccccc21)[C@@H](C)OP(=O)([O-])[O-])C(C)C)C(=O)N(C)c1ccccn1 ZINC000095536941 562754275 /nfs/dbraw/zinc/75/42/75/562754275.db2.gz QXRMTFPGHOQCKL-UWBRHEQDSA-N -2 0 839.968 5.269 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095541840 562756347 /nfs/dbraw/zinc/75/63/47/562756347.db2.gz MKFFMCQAFDKOJG-QGBGMJHNSA-N -2 0 757.928 7.333 1 0 KKAFRL CCOc1ccc2nc(Sc3ccc([N-]S(=O)(=O)c4cc(Cl)cc(Cl)c4OS(=O)(=O)c4cc(Cl)cc(Cl)c4[O-])cc3)sc2c1 ZINC000095544635 562757743 /nfs/dbraw/zinc/75/77/43/562757743.db2.gz UWIVQQLNASJYQV-UHFFFAOYSA-N -2 0 752.528 8.734 1 0 KKAFRL O=S(=O)([O-])c1cccc2ccc(OS(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)Oc5ccc6cccc(S(=O)(=O)[O-])c6c5)cc4)cc3)cc21 ZINC000095547964 562759023 /nfs/dbraw/zinc/75/90/23/562759023.db2.gz GZCYBDFWBVGHQQ-UHFFFAOYSA-N -2 0 726.784 5.689 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCc2ccc3ccccc3c2)cc(C(=O)[O-])c1 ZINC000095550620 562760285 /nfs/dbraw/zinc/76/02/85/562760285.db2.gz FEWIIHAXTSMYHS-LQNSTDEQSA-N -2 0 743.816 6.742 1 0 KKAFRL CCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095595147 562776614 /nfs/dbraw/zinc/77/66/14/562776614.db2.gz GEYRYKYKYSVOKV-CNMYIKHYSA-N -3 0 647.806 5.566 1 0 KKAFRL CO[C@H](CC(C)C)c1ccc2cc(-c3ccc(C[C@@](Cc4ccc(C(F)(F)P(=O)([O-])[O-])cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)([O-])[O-])c2n1 ZINC000095608012 562783308 /nfs/dbraw/zinc/78/33/08/562783308.db2.gz USHZWXCUJLENMD-OLBRMRTOSA-N -4 0 826.774 8.639 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095614664 562786790 /nfs/dbraw/zinc/78/67/90/562786790.db2.gz OVTIIUFRQNZQPR-JYRAZCNUSA-N -2 0 767.879 6.311 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095614665 562786792 /nfs/dbraw/zinc/78/67/92/562786792.db2.gz OVTIIUFRQNZQPR-YSMVZCEFSA-N -2 0 767.879 6.311 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095614666 562786816 /nfs/dbraw/zinc/78/68/16/562786816.db2.gz OVTIIUFRQNZQPR-DLIUMQTKSA-N -2 0 767.879 6.311 1 0 KKAFRL O=C([O-])CCC(=O)N(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)[O-])cc1 ZINC000096938320 562804469 /nfs/dbraw/zinc/80/44/69/562804469.db2.gz VSZMTPQIHDTAKQ-UHFFFAOYSA-N -2 0 565.666 6.185 1 0 KKAFRL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccccc3C(F)(F)F)c1)C1CC1)CCCCCC2 ZINC000101169190 562809621 /nfs/dbraw/zinc/80/96/21/562809621.db2.gz QOQHQOWCJPWZGO-DEOSSOPVSA-N -2 0 547.595 6.366 1 0 KKAFRL O=c1c2c(oc([O-])c1[C@@H](c1cccc(NS(=O)(=O)c3cccc4ccccc43)c1)C1CC1)CCCCCC2 ZINC000101475124 562810910 /nfs/dbraw/zinc/81/09/10/562810910.db2.gz JOGQYYSSUJZTPB-MUUNZHRXSA-N -2 0 529.658 6.500 1 0 KKAFRL C[C@]([NH3+])(COP(=O)([O-])[O-])c1ncc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)o1 ZINC000103238256 562819094 /nfs/dbraw/zinc/81/90/94/562819094.db2.gz QFJWUKQNRLEEJJ-VWLOTQADSA-N -2 0 548.454 5.890 1 0 KKAFRL CC(C)(CC(=O)[O-])CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C(C)(C)[C@H]1O ZINC000103241827 562819625 /nfs/dbraw/zinc/81/96/25/562819625.db2.gz GJPOAZWQGYBJEH-HYWNNBOMSA-N -2 0 614.864 7.646 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCC(=O)[O-])[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000103241833 562819638 /nfs/dbraw/zinc/81/96/38/562819638.db2.gz RUSSKUDCIYUQJG-RAFPFBLHSA-N -2 0 572.783 6.620 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](Cc5ccccc5C(=O)[O-])CC[C@]43C)[C@@H]2C1 ZINC000103288571 562823979 /nfs/dbraw/zinc/82/39/79/562823979.db2.gz BDQAKTKBOAXNHH-TYLLEQMUSA-N -2 0 574.846 9.430 1 0 KKAFRL CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C=C(c5cccc6cc(S(=O)(=O)[O-])ccc65)c5cccc6cc(S(=O)(=O)[O-])ccc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150519347 562843491 /nfs/dbraw/zinc/84/34/91/562843491.db2.gz YQMICINKOUDQLL-ZSBXKNAISA-N -2 0 811.163 12.656 1 0 KKAFRL CC(=O)N(CCN(C(C)=O)c1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)[O-])c3)cc2c1)c1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)[O-])c3)cc2c1 ZINC000150576561 562845330 /nfs/dbraw/zinc/84/53/30/562845330.db2.gz JNZBMHICNLHWFC-UHFFFAOYSA-N -3 0 863.754 7.704 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCC(=O)[O-])[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000150596355 562846713 /nfs/dbraw/zinc/84/67/13/562846713.db2.gz KUAJWEOPPJYZHV-YIXMARSMSA-N -2 0 762.981 8.695 1 0 KKAFRL O=C1[C@@H]2C(c3c(Cl)cccc3Cl)=NOC2=C([O-])N1c1ccc(Cc2ccc(N3C(=O)[C@H]4C(c5c(Cl)cccc5Cl)=NOC4=C3[O-])cc2)cc1 ZINC000150635537 562848993 /nfs/dbraw/zinc/84/89/93/562848993.db2.gz HSJGKVYGNWOUBK-AKAXLSRLSA-N -2 0 734.379 6.476 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C[C@H]1CC(c2ccc(C(F)(F)F)cc2)=NO1)C[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000169304526 562853322 /nfs/dbraw/zinc/85/33/22/562853322.db2.gz QNKOPOVZWSEPHB-GGQUYBIISA-N -2 0 804.759 7.264 1 0 KKAFRL O=C([O-])CCNC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711063 562870786 /nfs/dbraw/zinc/87/07/86/562870786.db2.gz VFMHFPVEOPOSOX-UHFFFAOYSA-N -2 0 588.542 5.103 1 0 KKAFRL C[C@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)C[C@H](CC(=O)[O-])C(=O)[O-] ZINC000204094257 562874336 /nfs/dbraw/zinc/87/43/36/562874336.db2.gz FGBJHPNBIPVZKR-WTJIAFJJSA-N -2 0 634.685 6.880 1 0 KKAFRL O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1[O-])c1ccc(Cl)cc1[O-] ZINC000205694340 562875679 /nfs/dbraw/zinc/87/56/79/562875679.db2.gz SUAOKGAOBSNFQV-UHFFFAOYSA-N -2 0 544.605 6.946 1 0 KKAFRL O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccc(C(F)(F)F)cc1[O-])c1ccc(C(F)(F)F)cc1[O-] ZINC000216873696 562877485 /nfs/dbraw/zinc/87/74/85/562877485.db2.gz JTUHXUBIPJAPPC-UHFFFAOYSA-N -2 0 646.154 8.330 1 0 KKAFRL O=C([O-])CCC/C=C/[C@H](c1ccccc1)c1c(O)c2c(c([C@H](/C=C/CCCC(=O)[O-])c3ccccc3)c1O)O[C@H](c1ccccc1)CC2=O ZINC000238764930 562881224 /nfs/dbraw/zinc/88/12/24/562881224.db2.gz RGZSPQYXJSDKAN-FITVMPGPSA-N -2 0 660.763 8.690 1 0 in-vitro KKAFRL O=C([O-])CCC/C=C/[C@H](c1ccccc1)c1c(O)c2c(c([C@H](/C=C/c3ccccc3)CCCC(=O)[O-])c1O)O[C@H](c1ccccc1)CC2=O ZINC000238764938 562881236 /nfs/dbraw/zinc/88/12/36/562881236.db2.gz RAGZNEMPFYNJSA-RMALHMDASA-N -2 0 660.763 8.799 1 0 in-vitro KKAFRL C[C@@H](C(=O)[O-])N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c([N-]S(=O)(=O)c3ccccc3F)cccc2C1=O ZINC000299829107 562884752 /nfs/dbraw/zinc/88/47/52/562884752.db2.gz HPZCAUDECURKAW-NXMSCROESA-N -2 0 666.650 5.122 1 0 KKAFRL C[C@@H](C(=O)[O-])N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c([N-]S(=O)(=O)CCc3ccccc3)cccc2C1=O ZINC000299839286 562888112 /nfs/dbraw/zinc/88/81/12/562888112.db2.gz SDEVJNSKKKLWGT-PBDKAQRYSA-N -2 0 676.714 5.166 1 0 KKAFRL C[C@H](CCCOS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](OS(=O)(=O)[O-])C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C ZINC000299839645 562888254 /nfs/dbraw/zinc/88/82/54/562888254.db2.gz ZCWKNXXOGQTVLP-JRYNOBRTSA-N -2 0 522.726 5.069 1 0 KKAFRL CC(C)[C@@H]1CC[C@]2(COC(=O)CCCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000299846052 562889602 /nfs/dbraw/zinc/88/96/02/562889602.db2.gz DAYBTDXOBDBXSV-RNQLUQAKSA-N -2 0 658.917 8.299 1 0 KKAFRL O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccc(SCc2ccccc2)cc1[O-])c1ccc(SCc2ccccc2)cc1[O-] ZINC000299868580 562895131 /nfs/dbraw/zinc/89/51/31/562895131.db2.gz RVMLXAIMGCLBNW-UHFFFAOYSA-N -2 0 754.544 10.877 1 0 KKAFRL Cc1c(CCCC(=O)[O-])c2cccc(/C=C/c3ccc(OCCCCc4cccc(F)c4C)cc3)c2n1CC(=O)[O-] ZINC000473247510 562904990 /nfs/dbraw/zinc/90/49/90/562904990.db2.gz DTNSCIGPDCWJEP-OBGWFSINSA-N -2 0 557.662 7.461 1 0 KKAFRL C/C(=C\CC/C(C)=C/COC(=O)/C=C/C(=O)[O-])CC/C=C(\C)CC/C=C(\C)COC(=O)/C(C)=C/C(=O)[O-] ZINC000095626040 571800678 /nfs/dbraw/zinc/80/06/78/571800678.db2.gz REHXFQPEMHVKED-QMZNXXBRSA-N -2 0 516.631 5.870 1 0 endogenous,in-man KKAFRL C=CC1=C(C)C2=N[C@@H]1CC1=N[C@H](Cc3[nH]c(c(CCC(=O)[O-])c3C)C[C@@H]3N=C(C2)C(C)=C3CCC(=O)[O-])C(CCC(=O)[O-])=C1C ZINC000100769370 571812997 /nfs/dbraw/zinc/81/29/97/571812997.db2.gz QTGZHJUSEYHULR-OLUZHXLYSA-N -3 0 614.743 5.554 1 0 endogenous,in-vitro KKAFRL C=CC1=C(C)C2=N[C@H]1CC1=N[C@@H](Cc3[nH]c(c(CCC(=O)[O-])c3C)C[C@H]3N=C(C2)C(C)=C3CCC(=O)[O-])C(CCC(=O)[O-])=C1C ZINC000032787250 574410911 /nfs/dbraw/zinc/41/09/11/574410911.db2.gz QTGZHJUSEYHULR-RWSKJCERSA-N -3 0 614.743 5.554 1 0 endogenous,in-man KKAFRL CCCc1c(OCCCCCCc2cccc(OCCCCC(=O)[O-])c2CCC(=O)[O-])ccc2c1OCCC2=O ZINC000003922070 561685785 /nfs/dbraw/zinc/68/57/85/561685785.db2.gz NMERKKYZMWDBEP-UHFFFAOYSA-N -2 0 554.680 6.437 1 0 KKAFRL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)[O-])cc1 ZINC000003930385 561687252 /nfs/dbraw/zinc/68/72/52/561687252.db2.gz CNKCJRDFVSHDOR-QHCPKHFHSA-N -2 0 549.027 5.548 1 0 KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1CCC(=O)[O-] ZINC000003942253 561689437 /nfs/dbraw/zinc/68/94/37/561689437.db2.gz IQMZIBZJCFEUSM-UHFFFAOYSA-N -2 0 581.709 7.858 1 0 KKAFRL O=C([O-])c1cccc(CN2C(=O)N(Cc3cccc(C(=O)[O-])c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1 ZINC000014943303 561741348 /nfs/dbraw/zinc/74/13/48/561741348.db2.gz LBQQXOLUDHGVFS-XWHIBYANSA-N -2 0 578.665 5.494 1 0 KKAFRL CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943335 561741439 /nfs/dbraw/zinc/74/14/39/561741439.db2.gz AJPKIPJBVMYDNN-CCLHPLFOSA-N -2 0 533.650 5.158 1 0 KKAFRL CCCc1cc(-c2nc(CO)c(C(=O)[O-])s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)[O-] ZINC000014977190 561752346 /nfs/dbraw/zinc/75/23/46/561752346.db2.gz DZROKMVTHSSOLL-SFHVURJKSA-N -2 0 525.623 5.306 1 0 KKAFRL CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)[O-])c(S(=O)(=O)c2ccccc2)c1)C(=O)[O-] ZINC000025975537 561763560 /nfs/dbraw/zinc/76/35/60/561763560.db2.gz JIHQVMOXLWANLK-UHFFFAOYSA-N -2 0 506.617 5.059 1 0 KKAFRL O=C(CCCCCCC(=O)Nc1ccc(S(=O)(=O)[O-])c2ccccc12)Nc1ccc(S(=O)(=O)[O-])c2ccccc12 ZINC000026154215 561768021 /nfs/dbraw/zinc/76/80/21/561768021.db2.gz OZHIZRHVFRTGRO-UHFFFAOYSA-N -2 0 584.672 5.404 1 0 KKAFRL O=C(CCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[O-])c2ccccc12)Nc1ccc(S(=O)(=O)[O-])c2ccccc12 ZINC000026154208 561768077 /nfs/dbraw/zinc/76/80/77/561768077.db2.gz FIQQEROIJHOIRQ-UHFFFAOYSA-N -2 0 612.726 6.184 1 0 KKAFRL CCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@H]1C(=O)N(CC)Cc1ccc(Oc2ccccc2)cc1 ZINC000026247661 561773642 /nfs/dbraw/zinc/77/36/42/561773642.db2.gz WGEDCZKAVYDANK-CUPIEXAXSA-N -2 0 650.728 6.316 1 0 KKAFRL O=C([O-])[C@@H](Cc1cc(I)c([O-])c(I)c1)c1ccc2ccccc2c1 ZINC000026502909 561795860 /nfs/dbraw/zinc/79/58/60/561795860.db2.gz XKFVNVJOVGLBEF-HNNXBMFYSA-N -2 0 544.126 5.166 1 0 KKAFRL COc1cccc(CCCCCCOc2ccc(C(=O)c3cccc(C(=O)[O-])c3)cc2CCC(=O)[O-])c1 ZINC000026668860 561811918 /nfs/dbraw/zinc/81/19/18/561811918.db2.gz AOACZHQIHIQQDH-UHFFFAOYSA-N -2 0 504.579 5.824 1 0 KKAFRL CC(C)c1nc2c(c(-c3ccc(F)cc3)c1CC[P@](=O)([O-])C[C@H](O)CC(=O)[O-])CCCc1ccccc1-2 ZINC000026675433 561813871 /nfs/dbraw/zinc/81/38/71/561813871.db2.gz UAZSXBLKYMCAOJ-JOCHJYFZSA-N -2 0 525.557 5.815 1 0 KKAFRL CC(C)/C=C\C[C@@H](C)[C@H](C(=O)NCC(=O)[O-])N(CCc1c[nH]c2ccccc12)C(=O)c1cc(Br)cc(Br)c1[O-] ZINC000026723962 561815695 /nfs/dbraw/zinc/81/56/95/561815695.db2.gz JQSWEFWOIVHEJE-RAYOUHQQSA-N -2 0 663.407 5.891 1 0 KKAFRL CCCc1c(OCCCCCCc2cccc(OCCCCCCCC(=O)[O-])c2CCC(=O)[O-])ccc2c1OCCC2=O ZINC000026735449 561817398 /nfs/dbraw/zinc/81/73/98/561817398.db2.gz ZGUARSHYWFGOKV-UHFFFAOYSA-N -2 0 596.761 7.607 1 0 KKAFRL CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C(C(=O)[O-])=C(C(=O)[O-])N1Cc1ccc(Cl)c(Cl)c1 ZINC000027075358 561834151 /nfs/dbraw/zinc/83/41/51/561834151.db2.gz VDQBVXYOYYYIBB-HXUWFJFHSA-N -2 0 538.811 5.895 1 0 KKAFRL CCCC[C@@]1(OC(=O)CCC(=O)[O-])CC[C@]2(CC[C@H](C)[C@@H](CC[C@@H](C)CC[C@H](O)[C@@H](C)CCC(=O)[O-])O2)O[C@H]1CC[C@@H](C)CC(=O)[O-] ZINC000027075739 561834248 /nfs/dbraw/zinc/83/42/48/561834248.db2.gz VTTBEARHTCMGDR-RCWHBJFVSA-N -3 0 670.881 6.963 1 0 KKAFRL CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C(C(=O)[O-])=C(C(=O)[O-])N1Cc1cc(Cl)cc(Cl)c1 ZINC000027076816 561834347 /nfs/dbraw/zinc/83/43/47/561834347.db2.gz CPPZJRWRBVDTJY-FQEVSTJZSA-N -2 0 538.811 5.895 1 0 KKAFRL Cc1ccc(-n2cnnc2[N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3)c(Cl)cc2[S-])cc1 ZINC000027311229 561850845 /nfs/dbraw/zinc/85/08/45/561850845.db2.gz ZRVVXWOBHAKEEQ-UHFFFAOYSA-N -2 0 534.450 5.224 1 0 KKAFRL C[C@@H](NC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000027433095 561859553 /nfs/dbraw/zinc/85/95/53/561859553.db2.gz ZSBILCJGARFODW-SQSMYFSSSA-N -2 0 675.782 5.382 1 0 KKAFRL CCCCc1nnc(SCc2ccccc2C(=O)[O-])n1Cc1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1 ZINC000027705025 561878610 /nfs/dbraw/zinc/87/86/10/561878610.db2.gz GYMMKEUZHUBKQP-UHFFFAOYSA-N -2 0 544.633 5.610 1 0 KKAFRL CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1C[C@H](C(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)[C@H](C(=O)[O-])[C@H]1C(=O)[O-] ZINC000027995247 561893720 /nfs/dbraw/zinc/89/37/20/561893720.db2.gz IZTGJWDQNQVQPP-NBRFXYHLSA-N -2 0 692.809 7.486 1 0 KKAFRL CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1[C@@H](C(=O)[O-])C[C@@H](C(=O)[O-])[C@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1 ZINC000027998180 561894171 /nfs/dbraw/zinc/89/41/71/561894171.db2.gz GRTCKXDSJYMNFQ-WHMCWMCLSA-N -2 0 692.809 7.486 1 0 KKAFRL CC(C)(Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C(=O)[O-])c2c1)C(=O)[O-] ZINC000028014560 561897134 /nfs/dbraw/zinc/89/71/34/561897134.db2.gz HYOOWDZAVFLZET-MHZLTWQESA-N -2 0 598.656 5.951 1 0 KKAFRL C[C@]1(C(=O)[O-])CCC[C@]2(C)c3cc(OP(=O)([O-])Oc4ccc5c(c4)[C@@]4(C)CCC[C@](C)(C(=O)[O-])[C@@H]4CC5)ccc3CC[C@@H]12 ZINC000028476153 561928141 /nfs/dbraw/zinc/92/81/41/561928141.db2.gz MNGNFOCNRKDLLL-PFQVMFNOSA-N -3 0 610.684 7.435 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccccc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000028527154 561932405 /nfs/dbraw/zinc/93/24/05/561932405.db2.gz GPNLPEIHKTZDLG-OUQYOURXSA-N -2 0 673.766 6.162 1 0 KKAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](CC[P@@](=O)([O-])O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000028756853 561956563 /nfs/dbraw/zinc/95/65/63/561956563.db2.gz LPPZLSXKLZOBLE-ATKYPHHGSA-N -2 0 519.619 5.792 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H]2Cc3ccccc3CCN2C(=O)c2cc3nc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000028757212 561956678 /nfs/dbraw/zinc/95/66/78/561956678.db2.gz FXRDZPXWVAOCCW-RTFTYNNYSA-N -2 0 689.769 5.154 1 0 KKAFRL O=c1oc2ccccc2c([O-])c1C(c1ccc2c(c1)-c1ccccc1C2)c1c(=O)oc2ccccc2c1[O-] ZINC000028826676 561971365 /nfs/dbraw/zinc/97/13/65/561971365.db2.gz VMHSLUQIXCLGPO-UHFFFAOYSA-N -2 0 500.506 6.062 1 0 KKAFRL CC(C)c1c(S(=O)(=O)[N-]c2ccc(F)cc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000029037742 561988664 /nfs/dbraw/zinc/98/86/64/561988664.db2.gz ZQHHYYLDSUBJLW-KAYWLYCHSA-N -2 0 630.685 6.140 1 0 KKAFRL O=C(Nc1ccc(NC(=O)c2cc(Br)c([O-])c(Br)c2)cc1)c1cc(Br)c([O-])c(Br)c1 ZINC000029050979 561994379 /nfs/dbraw/zinc/99/43/79/561994379.db2.gz ZMECOJUNMVYXAL-UHFFFAOYSA-N -2 0 663.942 6.652 1 0 KKAFRL C[C@H]([C@@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000029240769 562010062 /nfs/dbraw/zinc/01/00/62/562010062.db2.gz FGBJHPNBIPVZKR-NYLDPYAWSA-N -2 0 634.685 6.880 1 0 KKAFRL C[C@H]([C@@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1)N(Cc1ccc2ccccc2c1)C(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000029241208 562010196 /nfs/dbraw/zinc/01/01/96/562010196.db2.gz NXFSKUYLEJMITM-YHGBQTNRSA-N -2 0 592.519 7.456 1 0 KKAFRL O=C([O-])CCC[C@H](O)[C@@H](/C=C/c1cccc(OCCCCOc2ccccc2)c1)Sc1ccc(C(=O)[O-])cc1 ZINC000029310181 562011903 /nfs/dbraw/zinc/01/19/03/562011903.db2.gz DRQJROYISUUSTC-GCRDPYRYSA-N -2 0 550.673 6.413 1 0 KKAFRL O=C([O-])CCC[C@@H](/C=C\Cc1ccc(OCCCCOc2ccccc2)cc1)Sc1ccc(C(=O)[O-])cc1 ZINC000029320482 562013072 /nfs/dbraw/zinc/01/30/72/562013072.db2.gz FHPLTGVNUCDXFT-HYSVNZQFSA-N -2 0 534.674 7.137 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2ccc(COc3ccc(/C(=C\CCCCC(=O)[O-])c4cccnc4)cc3)cc2)O[C@@H]1c1ccccc1O ZINC000029344686 562016019 /nfs/dbraw/zinc/01/60/19/562016019.db2.gz WSZBMZHOKZQCKV-LWGVXQQTSA-N -2 0 677.794 8.657 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(C[P@@](=O)([O-])[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CCCC1 ZINC000029394202 562018192 /nfs/dbraw/zinc/01/81/92/562018192.db2.gz OHVUVBRAXNHMOZ-XZWHSSHBSA-N -2 0 631.666 5.606 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](CCCCCCCCCCOc2ccc(/C(=C\CCCCC(=O)[O-])c3cccnc3)cc2)O[C@@H]1c1ccccc1O ZINC000029397051 562018868 /nfs/dbraw/zinc/01/88/68/562018868.db2.gz CEVWNLWLYUABAR-VHMVITGOSA-N -2 0 727.939 10.295 1 0 KKAFRL CC(C)(CC(=O)[O-])CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@@H]2C1(C)C ZINC000029553148 562031451 /nfs/dbraw/zinc/03/14/51/562031451.db2.gz RRSVWLBREHQZBN-ACYOJCNQSA-N -2 0 598.865 8.676 1 0 KKAFRL CC(C)(CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C)C(=O)[O-] ZINC000029555173 562031972 /nfs/dbraw/zinc/03/19/72/562031972.db2.gz CILDPQKNQAUATK-WXQAHZQTSA-N -2 0 584.838 8.285 1 0 KKAFRL O=C([O-])CCCCN1c2ccc(I)cc2C(=O)N([C@H](C(=O)[O-])c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)C1=O ZINC000038377637 562071495 /nfs/dbraw/zinc/07/14/95/562071495.db2.gz JFDPWVMFHFOLFW-RPBOFIJWSA-N -2 0 681.310 6.209 1 0 KKAFRL COc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)ccc1Oc1ccc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc1 ZINC000085997833 560066090 /nfs/dbraw/zinc/06/60/90/560066090.db2.gz DXLYPCUOSGSZGY-UHFFFAOYSA-N -2 0 552.491 5.857 1 0 biogenic,in-vitro KKAFRL C[C@]1(c2ccccc2)c2cc(C(=O)[O-])sc2C(=O)c2c1c1ccccc1n2Cc1ccc(OCC(=O)[O-])cc1 ZINC000043322894 562647760 /nfs/dbraw/zinc/64/77/60/562647760.db2.gz ZUOAPTOZFPLWNO-HKBQPEDESA-N -2 0 537.593 5.811 1 0 KKAFRL C=C(C(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)[O-])C(C)(C)[C@@H]1CC3)[C@@H](C)C(=O)[O-] ZINC000044305702 562653538 /nfs/dbraw/zinc/65/35/38/562653538.db2.gz LJDYIANNVNRBHB-JFZDPHHGSA-N -2 0 570.767 6.994 1 0 KKAFRL CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](OS(=O)(=O)[O-])[C@@]4(C)COS(=O)(=O)[O-] ZINC000044306719 562653817 /nfs/dbraw/zinc/65/38/17/562653817.db2.gz GQPWURSJMXLUAW-PAEBMLBLSA-N -2 0 616.839 5.975 1 0 KKAFRL CO[C@H]1Cc2c(=O)c3c(O)c4c(c(CC=C(C)C)c3oc2C2=C1[C@@](C/C=C(\C)C(=O)[O-])(C(=O)[O-])OC2(C)C)O[C@@H](C)C4(C)C ZINC000044352275 562655104 /nfs/dbraw/zinc/65/51/04/562655104.db2.gz CDEHIYLRKGRKGU-YAJGSPIGSA-N -2 0 608.684 5.444 1 0 KKAFRL O=c1oc2c(Br)cc(Br)cc2c([O-])c1Cc1c([O-])c2cc(Br)cc(Br)c2oc1=O ZINC000049679408 562668876 /nfs/dbraw/zinc/66/88/76/562668876.db2.gz XFTLHSAQRJFORO-UHFFFAOYSA-N -2 0 651.883 5.951 1 0 KKAFRL CCNC(=O)c1ccc(Oc2ccc([C@@H](C)C(=O)[O-])cc2)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049679454 562668881 /nfs/dbraw/zinc/66/88/81/562668881.db2.gz CBFAHUUVLLYQRP-CQSZACIVSA-N -2 0 537.421 5.524 1 0 KKAFRL CCNC(=O)c1ccc(Oc2ccc(CCC(=O)[O-])cc2OC)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049680174 562669144 /nfs/dbraw/zinc/66/91/44/562669144.db2.gz YHHQAANNJRMXTM-UHFFFAOYSA-N -2 0 567.447 5.362 1 0 KKAFRL COc1cc(CC(=O)[O-])ccc1Oc1ccc(C(=O)NC2CCC2)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1Cl ZINC000049694420 562669335 /nfs/dbraw/zinc/66/93/35/562669335.db2.gz MAVCEHSKERKECU-UHFFFAOYSA-N -2 0 579.458 5.505 1 0 KKAFRL CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)[O-])c2)c([N-]S(=O)(=O)c2ccc(C)c(Cl)c2)c1 ZINC000049694535 562669468 /nfs/dbraw/zinc/66/94/68/562669468.db2.gz WCJURWZZLMTPOR-UHFFFAOYSA-N -2 0 537.421 5.272 1 0 KKAFRL 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(=O)OC ZINC000049739208 562673430 /nfs/dbraw/zinc/67/34/30/562673430.db2.gz VAKFABNTNXWGFF-MPDJDRLOSA-N -2 0 660.801 5.830 1 0 KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)[O-] ZINC000049784490 562683640 /nfs/dbraw/zinc/68/36/40/562683640.db2.gz VXGDUPPLBPSJJC-UHFFFAOYSA-N -2 0 625.718 7.587 1 0 KKAFRL O=C(Nc1ccc2ccc(S(=O)(=O)[O-])cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(S(=O)(=O)[O-])c3)cc2c1 ZINC000049833230 562687618 /nfs/dbraw/zinc/68/76/18/562687618.db2.gz YKXQBNHZRLMBIO-UHFFFAOYSA-N -2 0 662.123 5.585 1 0 KKAFRL 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 ZINC000049878384 562690600 /nfs/dbraw/zinc/69/06/00/562690600.db2.gz UIEGOKVPCRANSU-NASGHRROSA-N -2 0 502.692 5.269 1 0 KKAFRL CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc5ccccc5c(C(=O)[O-])c4)C[C@@H]3COCC(=O)[O-])nc2-c2ccc(C)cc2)c1 ZINC000049899555 562693210 /nfs/dbraw/zinc/69/32/10/562693210.db2.gz OHODXQDUQOIPHZ-GDLZYMKVSA-N -2 0 648.716 5.530 1 0 KKAFRL CC(C)C[C@H](C[P@](=O)([O-])[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000058555764 562699265 /nfs/dbraw/zinc/69/92/65/562699265.db2.gz YWWWPQSYVFKHCN-ZCLHRBOTSA-N -2 0 683.742 6.861 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=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 ZINC000058627766 562701147 /nfs/dbraw/zinc/70/11/47/562701147.db2.gz QMQKZUNDPJSAQO-ONAALXKJSA-N -2 0 725.794 11.724 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000059144742 562701765 /nfs/dbraw/zinc/70/17/65/562701765.db2.gz PEYMPFXFOUIQGT-VUYAZHOMSA-N -2 0 552.774 6.032 1 0 KKAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC(=O)c3ccc(C(=O)[O-])cc3C(=O)[O-])c(C)c(C)c2O1 ZINC000064448943 562705599 /nfs/dbraw/zinc/70/55/99/562705599.db2.gz KZMONLNCVKCHKS-JVHPJGPKSA-N -2 0 602.768 9.202 1 0 KKAFRL [O-]c1ccc(Cl)cc1Cc1cc(Cl)cc(Cc2cc(Cl)cc(Cc3cc(Cl)ccc3[O-])c2O)c1O ZINC000066100026 562711199 /nfs/dbraw/zinc/71/11/99/562711199.db2.gz XXBHWNIHRAMHBM-UHFFFAOYSA-N -2 0 550.265 7.895 1 0 KKAFRL Cc1cc(OCCOCCOCCC(F)(F)P(=O)([O-])[O-])ccc1CCc1cnc2c(N)nc3cc(CCC(=O)[O-])ccc3c2c1 ZINC000068250626 562716276 /nfs/dbraw/zinc/71/62/76/562716276.db2.gz GYHWHZCJAIQDOJ-UHFFFAOYSA-N -3 0 647.612 5.049 1 0 KKAFRL O=C([O-])c1cccc2c3cc(-c4csc(-c5cc(Br)c(C(=O)[C@H](Cc6ccccc6)C(=O)[O-])c(Br)c5)n4)ccc3oc21 ZINC000072172019 562730591 /nfs/dbraw/zinc/73/05/91/562730591.db2.gz GNHGGGIKJQDMFD-QFIPXVFZSA-N -2 0 705.380 8.726 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)c1 ZINC000073276010 562737312 /nfs/dbraw/zinc/73/73/12/562737312.db2.gz UVPLLAVUYALVGI-UHFFFAOYSA-N -2 0 615.026 6.118 1 0 KKAFRL CC(C)(C)NC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2Cl)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000073280404 562737465 /nfs/dbraw/zinc/73/74/65/562737465.db2.gz AKAKGASYSHTKEO-UHFFFAOYSA-N -2 0 551.448 5.742 1 0 KKAFRL CC(C)C[C@H](NC(=O)Oc1ccc(-c2ccc(/C=C/C(=O)[O-])cc2)cc1C12CC3CC(CC(C3)C1)C2)C(=O)NCC(=O)[O-] ZINC000073298916 562737819 /nfs/dbraw/zinc/73/78/19/562737819.db2.gz OEBSZHHERNTZJZ-VSMJNIQQSA-N -2 0 588.701 5.623 1 0 KKAFRL CCCc1cc(-c2ccc(Oc3ccc(CC(=O)[O-])cc3OC)c([N-]S(=O)(=O)c3ccc(Cl)cc3Cl)c2)n[nH]1 ZINC000082152039 562740003 /nfs/dbraw/zinc/74/00/03/562740003.db2.gz QJTJQXIBBHMOBJ-UHFFFAOYSA-N -2 0 590.485 6.565 1 0 KKAFRL CCCCNC(=O)c1ccc([S@](=O)c2ccc(CC(=O)[O-])cc2)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000082154676 562740406 /nfs/dbraw/zinc/74/04/06/562740406.db2.gz WJLOINQGTFZTCP-BHVANESWSA-N -2 0 583.515 5.118 1 0 KKAFRL C=C(C(=O)[C@H](OC(=O)CCC(=O)[O-])[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COC(=O)CCC(=O)[O-] ZINC000082164884 562741306 /nfs/dbraw/zinc/74/13/06/562741306.db2.gz IQBUSKBWVDABEX-NHVMXGRFSA-N -2 0 726.860 5.504 1 0 KKAFRL CCOP(=O)(OCC)[C@@H](Nc1ccc(C(=O)[O-])cc1)c1ccc([C@@H](Nc2ccc(C(=O)[O-])cc2)P(=O)(OCC)OCC)cc1 ZINC000082170586 562741501 /nfs/dbraw/zinc/74/15/01/562741501.db2.gz VUZJCUFHVIDLGZ-HNRBIFIRSA-N -2 0 648.586 7.837 1 0 KKAFRL O=C([O-])c1cn(-c2ccccc2C(=O)[O-])c2cc(Cl)c(Cc3c(F)cc(F)cc3Cl)cc2c1=O ZINC000084758409 562752602 /nfs/dbraw/zinc/75/26/02/562752602.db2.gz CDZVILWGAJZCGP-UHFFFAOYSA-N -2 0 504.272 5.563 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095542916 562756940 /nfs/dbraw/zinc/75/69/40/562756940.db2.gz GPFZIRCLBKRQSX-DLIUMQTKSA-N -2 0 769.870 6.744 1 0 KKAFRL CN(c1cccc(S(=O)(=O)[O-])c1)S(=O)(=O)c1ccc2ccc(NC(=O)Nc3ccc4ccc(S(=O)(=O)N(C)c5cccc(S(=O)(=O)[O-])c5)cc4c3)cc2c1 ZINC000095542946 562756996 /nfs/dbraw/zinc/75/69/96/562756996.db2.gz FSADYDRHUSVLKG-UHFFFAOYSA-N -2 0 810.910 5.781 1 0 KKAFRL CC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@@H](OC(=O)c1ccccc1C(=O)[O-])C[C@@H]1[C@@]2(C)CC[C@H](OC(=O)c3ccccc3C(=O)[O-])C(C)(C)[C@@H]2CC[C@]14C ZINC000095546902 562758593 /nfs/dbraw/zinc/75/85/93/562758593.db2.gz VDWWMTGGVBUBRS-QRBSQODRSA-N -2 0 768.944 9.005 1 0 KKAFRL Cc1ccc([N-]S(=O)(=O)c2cc(C(C)(C)C)ccc2OCCOCCOCCOc2ccc(C(C)(C)C)cc2S(=O)(=O)[N-]c2ccc(C)cc2)cc1 ZINC000095550259 562760070 /nfs/dbraw/zinc/76/00/70/562760070.db2.gz RIQQKEZOAODIFP-UHFFFAOYSA-N -2 0 752.996 7.991 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCc2ccc3ccccc3c2)cc(C(=O)[O-])c1 ZINC000095550622 562760275 /nfs/dbraw/zinc/76/02/75/562760275.db2.gz FEWIIHAXTSMYHS-ZEUBEVRASA-N -2 0 743.816 6.742 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095611524 562785089 /nfs/dbraw/zinc/78/50/89/562785089.db2.gz YONVEDXWZPYSCH-NPYVLVGSSA-N -2 0 765.907 6.995 1 0 KKAFRL O=C([O-])COc1c(Br)cc(Br)cc1Oc1c(Br)c(Br)c(Br)c(Br)c1CC(=O)[O-] ZINC000095612375 562785440 /nfs/dbraw/zinc/78/54/40/562785440.db2.gz KMGSVLYBGLGGHH-UHFFFAOYSA-N -2 0 775.658 7.144 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](Cc2ccccc2Cl)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095614271 562786508 /nfs/dbraw/zinc/78/65/08/562786508.db2.gz SDPWFVFEJJRZQI-RGGYQVCOSA-N -2 0 786.325 7.258 1 0 KKAFRL Cc1noc(-c2ccc([C@](C/C=C/c3ccccc3)(Cc3ccc(C(F)(F)P(=O)([O-])[O-])cc3)C(=O)c3ccc(F)cc3)cc2)n1 ZINC000096210478 562792736 /nfs/dbraw/zinc/79/27/36/562792736.db2.gz PESRLXVHZYZSRI-GBMFXBNPSA-N -2 0 632.575 7.878 1 0 KKAFRL Cc1ccc(-n2ncnc2-c2nc3ccccc3nc2[N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2[S-])cc1 ZINC000098084871 562805726 /nfs/dbraw/zinc/80/57/26/562805726.db2.gz XHSSOSLCJMARSO-UHFFFAOYSA-N -2 0 628.139 6.181 1 0 KKAFRL O=c1c2c(oc([O-])c1[C@H](c1cccc(NS(=O)(=O)c3cccc4ccccc43)c1)C1CC1)CCCCCC2 ZINC000101475121 562810941 /nfs/dbraw/zinc/81/09/41/562810941.db2.gz JOGQYYSSUJZTPB-NDEPHWFRSA-N -2 0 529.658 6.500 1 0 KKAFRL CC(/C=C/[C@H](OC(=O)CCC(=O)[O-])[C@@H](C)/C=C/C(=O)[O-])=C\C[C@H]1O[C@@]2(CC[C@H](C)[C@H](/C=C/C(C)=C/C(=O)[O-])O2)CC[C@@H]1C ZINC000102171991 562812826 /nfs/dbraw/zinc/81/28/26/562812826.db2.gz ZSBFDVGJWZALQT-RCMDJKOFSA-N -3 0 602.721 5.846 1 0 KKAFRL Cc1cc2oc(=O)c(C(c3coc4ccccc4c3=O)c3c([O-])c4cc(C)c(C)cc4oc3=O)c([O-])c2cc1C ZINC000103180571 562815241 /nfs/dbraw/zinc/81/52/41/562815241.db2.gz MTOHAWYRGURNTG-UHFFFAOYSA-N -2 0 536.536 5.831 1 0 KKAFRL Cc1oc([C@@](C)([NH3+])COP(=O)([O-])[O-])nc1-c1ccc(OCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1 ZINC000103238252 562819084 /nfs/dbraw/zinc/81/90/84/562819084.db2.gz UHMMIZCDPRBHKJ-SANMLTNESA-N -2 0 562.481 6.198 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCCC(=O)[O-])[C@H](OC(=O)CCCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000150596336 562846710 /nfs/dbraw/zinc/84/67/10/562846710.db2.gz MYECGGQVDVFJQK-BEWDYRFSSA-N -3 0 700.910 7.816 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C[C@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1)C[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000169300429 562852817 /nfs/dbraw/zinc/85/28/17/562852817.db2.gz SICGILBDGWFFNA-PMNUKIOWSA-N -2 0 812.860 7.912 1 0 KKAFRL 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-] ZINC000169368251 562864610 /nfs/dbraw/zinc/86/46/10/562864610.db2.gz ZESGNAJSBDILTB-XZZNOWSPSA-N -3 0 660.801 6.131 1 0 KKAFRL O=C([O-])CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccccc3C(F)(F)F)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711099 562870866 /nfs/dbraw/zinc/87/08/66/562870866.db2.gz XZKFZAXPMNEOSE-UHFFFAOYSA-N -2 0 588.542 5.103 1 0 KKAFRL O=C([O-])CCC/C=C/[C@H](c1ccccc1)c1c(O)c2c(c([C@@H](/C=C/c3ccccc3)CCCC(=O)[O-])c1O)O[C@@H](c1ccccc1)CC2=O ZINC000195416358 562871819 /nfs/dbraw/zinc/87/18/19/562871819.db2.gz RAGZNEMPFYNJSA-OYRRYADGSA-N -2 0 660.763 8.799 1 0 in-vitro KKAFRL O=C([O-])c1cc(-c2ccc(CNC(=S)c3ccc(-c4ccc(C(=O)[O-])o4)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 ZINC000219058818 562877956 /nfs/dbraw/zinc/87/79/56/562877956.db2.gz KWYNKWNVQJPKES-UHFFFAOYSA-N -2 0 592.460 6.968 1 0 in-vitro KKAFRL C[C@@H](C(=O)[O-])N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c([N-]S(=O)(=O)c3cccc(F)c3)cccc2C1=O ZINC000299840534 562888558 /nfs/dbraw/zinc/88/85/58/562888558.db2.gz VHLWQPJBCUBHAU-FUMQJTLXSA-N -2 0 666.650 5.122 1 0 KKAFRL CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(c3)n(C)c(-c3ncc(Cl)cn3)c4C3CCCC3)CCC2)ccc1/C=C/C(=O)OCOP(=O)([O-])[O-] ZINC000299842507 562888917 /nfs/dbraw/zinc/88/89/17/562888917.db2.gz HKYQAWRIGAFTQM-SDNWHVSQSA-N -2 0 752.161 6.259 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CCC=C(c5ccc(S(=O)(=O)[O-])cc5)c5ccc(S(=O)(=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000299848993 562890379 /nfs/dbraw/zinc/89/03/79/562890379.db2.gz ZNDATZURHWOYKT-WRGOJTRTSA-N -2 0 739.097 11.129 1 0 KKAFRL CC(C)(CO)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)[O-])cc2Cl)c([N-]S(=O)(=O)c2ccc(C3CC3)cc2Cl)c1 ZINC000299853743 562891232 /nfs/dbraw/zinc/89/12/32/562891232.db2.gz PCYLEFFJTKIWON-UHFFFAOYSA-N -2 0 625.502 5.731 1 0 KKAFRL CCOC(=O)Cn1cc(-c2ccc(C(=O)c3cc(Cl)c(Cl)n3-c3c(Cl)c(Cl)[nH]c3C(=O)c3ccc(-c4cn(CC(=O)OCC)nn4)cc3[O-])c([O-])c2)nn1 ZINC000299858518 562892464 /nfs/dbraw/zinc/89/24/64/562892464.db2.gz DQSVGFPADLOSEK-UHFFFAOYSA-N -2 0 816.442 5.935 1 0 KKAFRL O=C([O-])CCCn1cc(C(=O)[O-])c(=O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21 ZINC000299859196 562892655 /nfs/dbraw/zinc/89/26/55/562892655.db2.gz FKMWHFNAFDBNRL-DTQAZKPQSA-N -2 0 541.600 5.973 1 0 KKAFRL CC(C)(C)OC(=O)Cn1cc(-c2ccc(C(=O)c3cc(Cl)c(Cl)n3-c3c(Cl)c(Cl)[nH]c3C(=O)c3ccc(-c4cn(CC(=O)OC(C)(C)C)nn4)cc3[O-])c([O-])c2)nn1 ZINC000299860553 562892952 /nfs/dbraw/zinc/89/29/52/562892952.db2.gz GTKZZVXTALXMCX-UHFFFAOYSA-N -2 0 872.550 7.493 1 0 KKAFRL O=C([O-])c1sc(-c2cccc(-c3ccc(CO)cc3)c2)cc1NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000299863974 562893992 /nfs/dbraw/zinc/89/39/92/562893992.db2.gz QQXCZIGTHLEUAQ-QHCPKHFHSA-N -2 0 516.575 5.090 1 0 KKAFRL Cc1c(CCCC(=O)[O-])c2cccc(/C=C/c3ccc(OCCCCc4c(F)ccc(F)c4F)cc3)c2n1CC(=O)[O-] ZINC000473249598 562905123 /nfs/dbraw/zinc/90/51/23/562905123.db2.gz WPUCFIRQLWSXLD-SDNWHVSQSA-N -2 0 579.615 7.431 1 0 KKAFRL 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 ZINC000005226340 552495842 /nfs/dbraw/zinc/49/58/42/552495842.db2.gz WRODMTDCIBOFJL-MXCUNRMKSA-N -2 0 519.638 5.400 2 0 KKAFRL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)c2ccccc2)cc1 ZINC000001533334 561676606 /nfs/dbraw/zinc/67/66/06/561676606.db2.gz SSPMQQSXRJFYNN-UHFFFAOYSA-N -2 0 552.052 5.411 1 0 KKAFRL O=C([O-])CC[C@H](NC(=O)c1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1)C(=O)[O-] ZINC000001619016 561677842 /nfs/dbraw/zinc/67/78/42/561677842.db2.gz QKEWUYZUXTWZJS-FQEVSTJZSA-N -2 0 538.482 5.107 1 0 KKAFRL CCCc1nc2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccc(C(=O)[O-])cc2C(=O)[O-])cc1 ZINC000003940105 561689227 /nfs/dbraw/zinc/68/92/27/561689227.db2.gz FXAQPYPJFQRSMT-UHFFFAOYSA-N -2 0 558.638 6.963 1 0 KKAFRL O=c1oc2ccccc2c([O-])c1C(c1ccc(OCc2ccccc2)cc1)c1c([O-])c2ccccc2oc1=O ZINC000005835013 561699065 /nfs/dbraw/zinc/69/90/65/561699065.db2.gz MAEXMJZVOCLSLV-UHFFFAOYSA-N -2 0 518.521 6.070 1 0 KKAFRL O=c1oc2ccccc2c([O-])c1C(c1ccc2c(c1)Cc1ccccc1-2)c1c(=O)oc2ccccc2c1[O-] ZINC000005835007 561699073 /nfs/dbraw/zinc/69/90/73/561699073.db2.gz ISHMDZQJPXVGLT-UHFFFAOYSA-N -2 0 500.506 6.062 1 0 KKAFRL CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C(C(=O)[O-])=C(C(=O)[O-])N1Cc1cccc(Cl)c1 ZINC000013553498 561718456 /nfs/dbraw/zinc/71/84/56/561718456.db2.gz IURYLAQQIAPHTE-FQEVSTJZSA-N -2 0 504.366 5.242 1 0 KKAFRL O=C([O-])c1cccc(S(=O)(=O)Nc2cccc([C@@H](c3c(=O)oc4c(c3[O-])CCCCCC4)C3CC3)c2)c1 ZINC000013761640 561727975 /nfs/dbraw/zinc/72/79/75/561727975.db2.gz AOYXHSKLMZDHPN-DEOSSOPVSA-N -2 0 523.607 5.045 1 0 KKAFRL CCCCc1nc(C)n(Cc2ccccc2C(=O)[O-])c(=O)c1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013744584 561726618 /nfs/dbraw/zinc/72/66/18/561726618.db2.gz JPGOWFOPWGJJCZ-UHFFFAOYSA-N -2 0 510.590 5.597 1 0 KKAFRL CC(C)=CCc1c([O-])c(Cc2c(O)c(C)c(O)c(C(C)=O)c2O)c2c(c1[O-])C(=O)C[C@@H](c1ccccc1)O2 ZINC000014585799 561739651 /nfs/dbraw/zinc/73/96/51/561739651.db2.gz NMVQTCAUGXWCNZ-QFIPXVFZSA-N -2 0 518.562 5.532 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(c2ccc(F)c(F)c2)n2nnc3ccccc32)cc1 ZINC000024787833 561762483 /nfs/dbraw/zinc/76/24/83/561762483.db2.gz BTAGTGWPDROBMG-UHFFFAOYSA-N -4 0 685.454 6.393 1 0 in-vivo KKAFRL O=P([O-])([O-])C(F)(F)c1ccc([C@H](c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)[C@@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989057 561764432 /nfs/dbraw/zinc/76/44/32/561764432.db2.gz YJMPYOYPEFGAPW-AJQTZOPKSA-N -2 0 649.598 6.927 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc([C@@H](c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)[C@@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989065 561764464 /nfs/dbraw/zinc/76/44/64/561764464.db2.gz YJMPYOYPEFGAPW-ROJLCIKYSA-N -2 0 649.598 6.927 1 0 KKAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)[O-])C(C)C)C(=O)[O-] ZINC000026188456 561773034 /nfs/dbraw/zinc/77/30/34/561773034.db2.gz XSPCHBMNSMQTKS-ZWQTVLRRSA-N -2 0 663.897 5.290 1 0 KKAFRL CCCCCCc1cnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(C)=O)s1 ZINC000026397802 561787563 /nfs/dbraw/zinc/78/75/63/561787563.db2.gz JOMYGHSZNBWZSV-NSOVKSMOSA-N -2 0 612.689 5.366 1 0 KKAFRL C[C@@H]1Cc2c3c(ccc2OCc2ccc(C(=O)[O-])cn2)n(Cc2ccc(Cl)cc2)c(CC(C)(C)C(=O)[O-])c3S1 ZINC000026668151 561811673 /nfs/dbraw/zinc/81/16/73/561811673.db2.gz XYXZHIHCTXYGNY-QGZVFWFLSA-N -2 0 565.091 6.705 1 0 KKAFRL CCc1c(-c2ccccc2)nc(C(C)C)c(CO[P@](=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1 ZINC000026717982 561814552 /nfs/dbraw/zinc/81/45/52/561814552.db2.gz AESCMQZGVQMDQZ-OAQYLSRUSA-N -2 0 515.518 5.778 1 0 KKAFRL COc1ccc(CCCCCCCCOc2ccc(COc3cccc(C(=O)[O-])c3)[n+]([O-])c2/C=C/C(=O)[O-])cc1 ZINC000026976491 561830942 /nfs/dbraw/zinc/83/09/42/561830942.db2.gz NJRBDYQJYBZHEH-HTXNQAPBSA-N -2 0 549.620 5.666 1 0 KKAFRL CCCC[C@@]1(OC(=O)CCC(=O)[O-])CC[C@]2(CC[C@H](C)[C@@H](CC[C@H](C)CC[C@H](O)[C@@H](C)CCC(=O)[O-])O2)O[C@H]1CC[C@@H](C)CC(=O)[O-] ZINC000027075746 561834222 /nfs/dbraw/zinc/83/42/22/561834222.db2.gz VTTBEARHTCMGDR-GYJBGSNCSA-N -3 0 670.881 6.963 1 0 KKAFRL O=C([O-])CCSC(SCCC(=O)[O-])c1cccc([C@H]2C[C@@H]2c2ccc3ccc(Cl)cc3n2)c1 ZINC000027216507 561848516 /nfs/dbraw/zinc/84/85/16/561848516.db2.gz YJUSEBIBBLROTM-UXHICEINSA-N -2 0 502.057 6.574 1 0 KKAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2cccc3ccccc32)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027519221 561863078 /nfs/dbraw/zinc/86/30/78/561863078.db2.gz KTKUILCDWRIEJO-RNJDCESWSA-N -2 0 648.738 5.180 1 0 KKAFRL CCCCc1nnc(S[C@@H](C(=O)[O-])c2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1 ZINC000027707738 561879137 /nfs/dbraw/zinc/87/91/37/561879137.db2.gz IZYPFAJSTQEKQF-RUZDIDTESA-N -2 0 544.633 5.538 1 0 KKAFRL CSCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](COc1ccccc1)C(=O)[O-])C(=O)[O-] ZINC000027767487 561884802 /nfs/dbraw/zinc/88/48/02/561884802.db2.gz IBZFHGYXPGVJDB-OBDYRVMHSA-N -2 0 535.662 5.005 1 0 KKAFRL O=C([O-])c1cc2ccc1OCCCCCOc1ccc(cc1C(=O)[O-])Cc1ccc(c(C(=O)[O-])c1)OCCCCCOc1ccc(cc1C(=O)[O-])C2 ZINC000027866451 561887786 /nfs/dbraw/zinc/88/77/86/561887786.db2.gz HIDXWKGFTHABEM-UHFFFAOYSA-N -4 0 712.748 7.231 1 0 KKAFRL CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@@H](C(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)[C@@H](C(=O)[O-])C[C@@H]1C(=O)[O-] ZINC000027989234 561892797 /nfs/dbraw/zinc/89/27/97/561892797.db2.gz GRTCKXDSJYMNFQ-BQYLNSIHSA-N -2 0 692.809 7.486 1 0 KKAFRL CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)[O-])C[C@H](C(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C(=O)[O-] ZINC000028006598 561895654 /nfs/dbraw/zinc/89/56/54/561895654.db2.gz ICAMBIYMRRKHEJ-YUYNGSOASA-N -2 0 692.809 7.486 1 0 KKAFRL Cc1cccc(C)c1CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)[O-])c(OCC(=O)[O-])c3Br)c2)CC1 ZINC000028711557 561952034 /nfs/dbraw/zinc/95/20/34/561952034.db2.gz MQBLQNQFNLXLNE-UHFFFAOYSA-N -2 0 637.574 5.362 1 0 KKAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[P@@](=O)([O-])O ZINC000028756660 561956413 /nfs/dbraw/zinc/95/64/13/561956413.db2.gz HHELCLHDYXLYEA-HCDPUGKXSA-N -2 0 505.592 5.544 1 0 KKAFRL CCCCN(C(=O)c1ccc(OP(=O)([O-])[O-])cc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1 ZINC000028767362 561959971 /nfs/dbraw/zinc/95/99/71/561959971.db2.gz BPHNPOZUYZOHIY-UHFFFAOYSA-N -2 0 665.647 5.221 1 0 KKAFRL CC(C)C[C@@H](COP(=O)([O-])[O-])NC(=O)c1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1 ZINC000028900443 561979788 /nfs/dbraw/zinc/97/97/88/561979788.db2.gz URBSADOTZCZIKV-IBGZPJMESA-N -2 0 524.341 5.371 1 0 KKAFRL CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000028951258 561981433 /nfs/dbraw/zinc/98/14/33/561981433.db2.gz LSARWDDZPIPXMA-KAYWLYCHSA-N -2 0 602.659 6.012 1 0 KKAFRL C[C@]12CC[C@H]3[C@@](C)(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)CCC[C@]43C)[C@@H]1Cc1c2c(S(=O)(=O)[O-])c(O)cc1S(=O)(=O)[O-] ZINC000029042167 561991340 /nfs/dbraw/zinc/99/13/40/561991340.db2.gz DSHZTNKQYURPHU-ZTSGQCHTSA-N -2 0 594.836 6.775 1 0 KKAFRL O=C(NCCCCNC(=O)c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1 ZINC000029051116 561994377 /nfs/dbraw/zinc/99/43/77/561994377.db2.gz LWMHVCAAINOEDY-UHFFFAOYSA-N -2 0 643.952 5.088 1 0 KKAFRL O=C([O-])CCC[C@H](O)[C@@H](/C=C\CCCCCCCCCOc1ccccc1)Sc1ccc(C(=O)[O-])cc1 ZINC000029323644 562013137 /nfs/dbraw/zinc/01/31/37/562013137.db2.gz DHWKLIPYLQPPOH-SIWYVFQGSA-N -2 0 528.711 7.217 1 0 KKAFRL C[C@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000029240783 562010030 /nfs/dbraw/zinc/01/00/30/562010030.db2.gz FGBJHPNBIPVZKR-ZYRZMBHISA-N -2 0 634.685 6.880 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2ccc(OCCCCCCOc3cc(C(=O)[O-])ccc3OCCn3ccnc3)cc2)O[C@@H]1c1ccccc1O ZINC000029345071 562016035 /nfs/dbraw/zinc/01/60/35/562016035.db2.gz PXMQCSAQPXPONH-KFDCOWKXSA-N -2 0 714.812 7.598 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2ccc(OCCOc3cc(C(=O)[O-])ccc3OCCn3ccnc3)cc2)O[C@@H]1c1ccccc1O ZINC000029391643 562017548 /nfs/dbraw/zinc/01/75/48/562017548.db2.gz QRKNGOQXWVGSHX-UMRUFFLZSA-N -2 0 658.704 6.038 1 0 KKAFRL COc1cccc(Sc2c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCC(=O)[O-])c1 ZINC000029488031 562028718 /nfs/dbraw/zinc/02/87/18/562028718.db2.gz LSAVJAXYQHSXBW-UHFFFAOYSA-N -2 0 504.630 5.340 1 0 KKAFRL Cc1c2ccccc2n(CCCC[P@@](=O)([O-])O[C@H]2CCc3ccccc3N(CC(=O)[O-])C2=O)c1-c1cccnc1 ZINC000029546049 562029804 /nfs/dbraw/zinc/02/98/04/562029804.db2.gz SZSBKICHQOPSHU-MHZLTWQESA-N -2 0 561.575 5.427 1 0 KKAFRL C/C(=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-])CC/C=C(\C)COc1cccc(C(=O)c2ccccc2)c1 ZINC000038516906 562072053 /nfs/dbraw/zinc/07/20/53/562072053.db2.gz ALCZOXVCEVZROP-KKEAHIQDSA-N -3 0 510.416 5.196 1 0 KKAFRL C[C@]1(c2cccc(CC(=O)[O-])c2)c2cc(C(=O)[O-])sc2C(=O)c2c1c1ccccc1n2Cc1ccccc1 ZINC000040632353 562078720 /nfs/dbraw/zinc/07/87/20/562078720.db2.gz KWHSCHZXTKCYSX-HKBQPEDESA-N -2 0 521.594 5.975 1 0 KKAFRL C/C(=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-])CC/C=C(\C)COc1ccc(C(=O)c2ccccc2)cc1 ZINC000040656008 562078843 /nfs/dbraw/zinc/07/88/43/562078843.db2.gz FXMAEUWTRDOWIP-OCBACMADSA-N -3 0 510.416 5.196 1 0 KKAFRL C/C(=C\CC/C(C)=C/COC(=O)/C(C)=C/C(=O)[O-])CC/C=C(\C)CC/C=C(\C)COC(=O)/C(C)=C/C(=O)[O-] ZINC000014654653 571718037 /nfs/dbraw/zinc/71/80/37/571718037.db2.gz GUDPQPGYABLCEA-OWQAWYIFSA-N -2 0 530.658 6.260 1 0 endogenous,in-man KKAFRL C[C@@H](NC(=O)[C@@](C)(Cc1cn(P(=O)([O-])[O-])c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1 ZINC000043628078 562650386 /nfs/dbraw/zinc/65/03/86/562650386.db2.gz BWPUVRFJZHPFLH-PRAQEBQASA-N -2 0 575.558 5.433 1 0 KKAFRL CC1(C)[C@@H]2CCC3=C(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]34C)[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1C(=O)[O-] ZINC000044306150 562653684 /nfs/dbraw/zinc/65/36/84/562653684.db2.gz KXHOMBPBFACCNO-KQZMPSKHSA-N -2 0 604.828 8.941 1 0 KKAFRL CC(C)C[C@@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](OS(=O)(=O)[O-])[C@@]4(C)COS(=O)(=O)[O-] ZINC000044307725 562654056 /nfs/dbraw/zinc/65/40/56/562654056.db2.gz RFWHVAYSAVHGRZ-MBHTYISHSA-N -2 0 620.871 5.846 1 0 KKAFRL CC(=O)n1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc21 ZINC000049593161 562664989 /nfs/dbraw/zinc/66/49/89/562664989.db2.gz KRYHZZXYGNGTPH-CRKYJCKWSA-N -2 0 704.780 5.624 1 0 KKAFRL CC(C)C[C@H](C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000049605940 562666466 /nfs/dbraw/zinc/66/64/66/562666466.db2.gz YYRKIWZSBHSMJJ-PONZHHSRSA-N -2 0 746.842 6.239 1 0 KKAFRL O=C([O-])c1cc2nc(-c3ccc(OCc4cccc(OC(F)(F)F)c4)cc3)c(C3CCCCC3)c(=O)n2[n-]1 ZINC000049679146 562668783 /nfs/dbraw/zinc/66/87/83/562668783.db2.gz GVSIVOHDNWFTRM-UHFFFAOYSA-N -2 0 527.499 5.913 1 0 KKAFRL COc1cc(CC(=O)[O-])ccc1Oc1ccc(C(=O)NC2CC2)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1Cl ZINC000049694377 562669263 /nfs/dbraw/zinc/66/92/63/562669263.db2.gz QSQVEBUZHUAEDX-UHFFFAOYSA-N -2 0 565.431 5.114 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C[C@@H]1CC(c2ccccc2)=NO1)C[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000049694949 562670047 /nfs/dbraw/zinc/67/00/47/562670047.db2.gz REYZTLDFNDLPPL-QMZYPNBQSA-N -2 0 736.762 6.245 1 0 KKAFRL CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@]1(C)C(=O)[O-] ZINC000049771655 562678266 /nfs/dbraw/zinc/67/82/66/562678266.db2.gz UFBADNGLONOAHT-GEHWIPNRSA-N -2 0 528.730 6.869 1 0 KKAFRL NS(=O)(=O)c1cc(-c2ccc(CSCc3ccc(C(F)(F)P(=O)([O-])[O-])c(Br)c3)cc2)ccc1Br ZINC000049803450 562686127 /nfs/dbraw/zinc/68/61/27/562686127.db2.gz QJICRYSMSOKYFC-UHFFFAOYSA-N -2 0 657.289 6.186 1 0 KKAFRL CCCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)[O-])c1)c(C(=O)[O-])n2Cc1cc2c(cc1CC)OCO2 ZINC000059096876 562701707 /nfs/dbraw/zinc/70/17/07/562701707.db2.gz JZVDVZMUHGSKGI-UHFFFAOYSA-N -2 0 543.572 5.117 1 0 KKAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC(=O)c3cc(C(=O)[O-])ccc3C(=O)[O-])c(C)c(C)c2O1 ZINC000064448947 562705589 /nfs/dbraw/zinc/70/55/89/562705589.db2.gz KUWAEYCOXSEPIZ-JVHPJGPKSA-N -2 0 602.768 9.202 1 0 KKAFRL CCc1cc2c(cc1Cn1c3ccc(OC(C)C)cc3c(=O)c(Cc3cccc(C(=O)[O-])c3)c1C(=O)[O-])OCO2 ZINC000064527147 562706812 /nfs/dbraw/zinc/70/68/12/562706812.db2.gz WAOUMQDGIOSVAF-UHFFFAOYSA-N -2 0 543.572 5.115 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2ccc(C(F)(F)C(=O)[O-])cc2OC)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073223719 562736524 /nfs/dbraw/zinc/73/65/24/562736524.db2.gz UWQAIZAUDXJAHS-UHFFFAOYSA-N -2 0 617.454 6.301 1 0 KKAFRL C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])[C@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000073240572 562736872 /nfs/dbraw/zinc/73/68/72/562736872.db2.gz NNEIUDKWFXUJKB-LRIPWEHMSA-N -2 0 556.784 7.505 1 0 KKAFRL COc1cc(CC(=O)[O-])ccc1Oc1ccc(C(=O)NC2CCC2)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl ZINC000073258505 562737103 /nfs/dbraw/zinc/73/71/03/562737103.db2.gz KBLSMGVSEBPDRB-UHFFFAOYSA-N -2 0 613.010 5.870 1 0 KKAFRL O=C([O-])Cc1cc(F)c(Oc2ccc(C(=O)NC3CCC3)cc2[N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)cc1F ZINC000073258506 562737111 /nfs/dbraw/zinc/73/71/11/562737111.db2.gz UCKWRRLSRUPSII-UHFFFAOYSA-N -2 0 618.964 6.140 1 0 KKAFRL O=C([O-])CCC[C@H](/C=C/c1ccccc1)c1c(O)c2c(c([C@H](/C=C/c3ccccc3)CCCC(=O)[O-])c1O)O[C@H](c1ccccc1)CC2=O ZINC000082164660 562741174 /nfs/dbraw/zinc/74/11/74/562741174.db2.gz VDGBAYIBHQEDHS-BTMZMKAUSA-N -2 0 660.763 8.908 1 0 in-vitro KKAFRL CC(C)(C)c1ccc2c(c1)S(=O)(=O)[N-]c1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(C(C)(C)C)ccc1OCCOCCOCCO2 ZINC000082186028 562742328 /nfs/dbraw/zinc/74/23/28/562742328.db2.gz JAFHGQKNNJPWDJ-UHFFFAOYSA-N -2 0 681.273 6.341 1 0 KKAFRL COc1ccc(CC[C@@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c([O-])c(Cl)c2)c2cccc(OCC(=O)[O-])c2)cc1OC ZINC000084688778 562749280 /nfs/dbraw/zinc/74/92/80/562749280.db2.gz DAABNKPFDRROJM-FTJBHMTQSA-N -2 0 681.591 5.213 1 0 KKAFRL O=C(Nc1ccc2ccc(S(=O)(=O)Nc3cccc(S(=O)(=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3cccc(S(=O)(=O)[O-])c3)cc2c1 ZINC000095540160 562755555 /nfs/dbraw/zinc/75/55/55/562755555.db2.gz JTFOKBNTNNIJMN-UHFFFAOYSA-N -2 0 782.856 5.732 1 0 KKAFRL O=C([O-])c1ccccc1C(=O)NCC[C@H](Oc1c(Br)cc(-c2ccc(-c3c4ccccc4sc3Cc3ccccc3)cc2)cc1Br)C(=O)[O-] ZINC000095542047 562756498 /nfs/dbraw/zinc/75/64/98/562756498.db2.gz DELLZSZZWSUFJE-YTTGMZPUSA-N -2 0 799.537 9.701 1 0 KKAFRL COc1c(Cl)c(C)c(Cl)c([O-])c1C(=O)c1c(Br)c([O-])cc(O)c1Br ZINC000096917835 562801354 /nfs/dbraw/zinc/80/13/54/562801354.db2.gz HWDJIVIYIGHBCQ-UHFFFAOYSA-N -2 0 500.954 5.183 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095542915 562756953 /nfs/dbraw/zinc/75/69/53/562756953.db2.gz GPFZIRCLBKRQSX-YSMVZCEFSA-N -2 0 769.870 6.744 1 0 KKAFRL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)[O-])cn7C6CC6)CC5)cc4)CC3)c(F)cc2c1=O ZINC000095609747 562783964 /nfs/dbraw/zinc/78/39/64/562783964.db2.gz VUCRKDFWPYSLHR-UHFFFAOYSA-N -2 0 764.830 5.305 1 0 KKAFRL O=C(N[C@H](CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccccn1)Cc1ccccc1)c1ccccc1[N-]S(=O)(=O)c1ccccn1 ZINC000095610134 562784221 /nfs/dbraw/zinc/78/42/21/562784221.db2.gz PFZKTRAEWBCIIG-IUNOAQLMSA-N -2 0 818.978 5.602 1 0 KKAFRL O=C([O-])c1cc2ccc1OCc1ccc(cc1)COc1ccc(cc1C(=O)[O-])Cc1ccc(c(C(=O)[O-])c1)OCc1ccc(cc1)COc1ccc(cc1C(=O)[O-])C2 ZINC000095612224 562785340 /nfs/dbraw/zinc/78/53/40/562785340.db2.gz VVMFSBWGFWJVCW-UHFFFAOYSA-N -4 0 780.782 8.290 1 0 KKAFRL CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])cc1)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C ZINC000096248493 562792824 /nfs/dbraw/zinc/79/28/24/562792824.db2.gz OTMNOTCXOZYBKB-PXLJZGITSA-N -2 0 792.886 5.835 1 0 KKAFRL O=C([O-])c1cc(-c2ccc(CNC(=S)c3ccc(-c4ccc(C(=O)[O-])o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 ZINC000098208230 562805956 /nfs/dbraw/zinc/80/59/56/562805956.db2.gz RSWLTGWUCSWTHA-UHFFFAOYSA-N -2 0 626.905 7.621 1 0 in-vitro KKAFRL O=c1oc2ccccc2c([O-])c1C(c1ccc(OCc2ccccc2)cc1)c1c([O-])c2ccccc2oc1=O ZINC000100788479 562807888 /nfs/dbraw/zinc/80/78/88/562807888.db2.gz YNYINRRBDWLGDC-UHFFFAOYSA-N -2 0 518.521 6.070 1 0 KKAFRL O=c1oc2ccccc2c([O-])c1C(c1ccc(/C=C/c2ccccc2)cc1)c1c([O-])c2ccccc2oc1=O ZINC000100788524 562807918 /nfs/dbraw/zinc/80/79/18/562807918.db2.gz XVNOXZVEWFRQBY-CCEZHUSRSA-N -2 0 514.533 6.661 1 0 KKAFRL CC(C)(C(=O)[O-])c1cc(-c2cc3c(cc[nH+]c3N)[nH]2)c(O)c(-c2cccc(CNC(=O)Nc3ccc(C(=O)[O-])cc3)c2)c1 ZINC000101062870 562808976 /nfs/dbraw/zinc/80/89/76/562808976.db2.gz MMBFJKGDPOYJNA-UHFFFAOYSA-N -3 0 579.613 5.518 1 0 KKAFRL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3cccc(Cl)c3Cl)c1)C1CC1)CCCCCC2 ZINC000101180912 562809726 /nfs/dbraw/zinc/80/97/26/562809726.db2.gz CCMZLKVWROOPMZ-HSZRJFAPSA-N -2 0 548.488 6.654 1 0 KKAFRL Cc1cccc(Nc2nc(SC(=S)[N-]c3ccccc3C)nc(SC(=S)[N-]c3ccccc3C)n2)c1 ZINC000103293929 562824357 /nfs/dbraw/zinc/82/43/57/562824357.db2.gz BLCCHTRFZCLLPW-UHFFFAOYSA-N -2 0 548.788 7.519 1 0 KKAFRL CC(C)CN(C(=O)Nc1ccc(CCC(=O)[O-])cc1Cc1ccccc1)C(=O)c1ccc(OCC(=O)[O-])c(Cc2ccccc2)c1 ZINC000103298090 562824764 /nfs/dbraw/zinc/82/47/64/562824764.db2.gz LOXAFWABBGFKKO-UHFFFAOYSA-N -2 0 622.718 6.679 1 0 KKAFRL CC(=O)O[C@H](CCC(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118919707 562830850 /nfs/dbraw/zinc/83/08/50/562830850.db2.gz RLMKHJDWNLWSHO-GSUNTLCSSA-N -2 0 622.843 5.635 1 0 KKAFRL O=C([O-])CCCN1C[C@H](C(=O)[O-])Oc2c(OCc3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000138914971 562832267 /nfs/dbraw/zinc/83/22/67/562832267.db2.gz LCGNELSSXGIQNV-HHHXNRCGSA-N -2 0 519.594 5.184 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](C=C(c5ccc(S(=O)(=O)[O-])cc5)c5ccc(S(=O)(=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150519291 562843470 /nfs/dbraw/zinc/84/34/70/562843470.db2.gz YMBSHGRVBADQHU-IQEYGDMGSA-N -2 0 711.043 10.349 1 0 KKAFRL C[C@@H](CCC=C(c1cc(Cl)c(O)c(C(=O)[O-])c1)c1cc(Cl)c(O)c(C(=O)[O-])c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150522653 562843535 /nfs/dbraw/zinc/84/35/35/562843535.db2.gz DZYBUBMYCKMAMW-DLGJJTHRSA-N -2 0 719.693 10.943 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccccc6C(=O)[O-])[C@H](OC(=O)c6ccccc6C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000150596361 562846698 /nfs/dbraw/zinc/84/66/98/562846698.db2.gz RKTSCGGOIGRQTD-GLLZYPMDSA-N -3 0 768.944 9.330 1 0 KKAFRL COc1ccc(Cc2cccc([C@@H]3S[C@H](CC(=O)[O-])C(=O)N3c3cccc(O)c3)c2)cc1[C@@H]1S[C@@H](CC(=O)[O-])C(=O)N1c1cccc(O)c1 ZINC000169292879 562852039 /nfs/dbraw/zinc/85/20/39/562852039.db2.gz ZTBRMQPDWLUANU-DWQHJHELSA-N -2 0 700.791 5.941 1 0 KKAFRL CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000169297892 562852620 /nfs/dbraw/zinc/85/26/20/562852620.db2.gz WBHAMVHLRVKJRH-QAJYAQGFSA-N -3 0 674.897 5.138 1 0 KKAFRL COc1cc(CC(=O)[O-])ccc1Oc1ccc2c(ccn2C)c1[N-]S(=O)(=O)c1ccc(Cl)cc1Cl ZINC000169348397 562862201 /nfs/dbraw/zinc/86/22/01/562862201.db2.gz LTUVCSMNZGLAPS-UHFFFAOYSA-N -2 0 535.405 5.714 1 0 KKAFRL O=C([O-])CCNc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NCCC(=O)[O-])n4)n3NC(=O)c3ccc(Cl)cc3)n2NC(=O)c2ccc(Cl)cc2)cs1 ZINC000169364933 562864417 /nfs/dbraw/zinc/86/44/17/562864417.db2.gz GIONWDQPQBWBDK-UHFFFAOYSA-N -2 0 889.855 5.654 1 0 KKAFRL CC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccccc1-c1cccc(C(=O)[O-])c1)C(=O)[O-] ZINC000226123298 562881040 /nfs/dbraw/zinc/88/10/40/562881040.db2.gz HLVRWIKAEYKZBF-UHFFFAOYSA-N -2 0 585.660 7.230 1 0 KKAFRL COC(=O)CC[C@]1(C)[C@H]2CC[C@@H]3[C@H]4[C@H](C(C)C)CC[C@]4(C(=O)[O-])CC[C@@]3(C)[C@]2(C)CC[C@H]1[C@H](C)COC(=O)CC(C)(C)C(=O)[O-] ZINC000299847116 562889845 /nfs/dbraw/zinc/88/98/45/562889845.db2.gz HUPVPCZBNFRGSL-SRQVVPEOSA-N -2 0 632.879 7.622 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C=C(c5cccc(S(=O)(=O)[O-])c5)c5cccc(S(=O)(=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000299847667 562890021 /nfs/dbraw/zinc/89/00/21/562890021.db2.gz AHNNAQSBYDOXDX-QECCCVDYSA-N -2 0 711.043 10.349 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](CCC=C(c5ccc(S(=O)(=O)[O-])cc5)c5ccc(S(=O)(=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000299848992 562890399 /nfs/dbraw/zinc/89/03/99/562890399.db2.gz ZNDATZURHWOYKT-HYEANDTESA-N -2 0 739.097 11.129 1 0 KKAFRL Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)OCOP(=O)([O-])[O-])CC1 ZINC000299864307 562894075 /nfs/dbraw/zinc/89/40/75/562894075.db2.gz MCBBWEQXRWRPIA-UHFFFAOYSA-N -2 0 712.162 6.278 1 0 KKAFRL Cc1cc(C)c(S(=O)(=O)N(CC(=O)[O-])c2ccc(N(CC(=O)[O-])S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc32)c(C)c1 ZINC000473105547 562898216 /nfs/dbraw/zinc/89/82/16/562898216.db2.gz SSGZMSYLGMICAH-UHFFFAOYSA-N -2 0 638.764 5.250 1 0 KKAFRL Cc1c(Cl)cccc1CCCCOc1ccc(/C=C/c2cccc3c(CCCC(=O)[O-])cn(CC(=O)[O-])c32)cc1 ZINC000473247221 562904940 /nfs/dbraw/zinc/90/49/40/562904940.db2.gz BRQUMMADGSMAMB-SAPNQHFASA-N -2 0 560.090 7.667 1 0 KKAFRL C=CC1=C(C)C2=N[C@@H]1CC1=N[C@@H](Cc3[nH]c(c(CCC(=O)[O-])c3C)C[C@@H]3N=C(C2)C(C)=C3CCC(=O)[O-])C(CCC(=O)[O-])=C1C ZINC000040164362 571756135 /nfs/dbraw/zinc/75/61/35/571756135.db2.gz QTGZHJUSEYHULR-AYQJTBPPSA-N -3 0 614.743 5.554 1 0 endogenous,in-man KKAFRL CC1=C(C)[C@@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C(=O)[O-])C1 ZINC000070454531 291916420 /nfs/dbraw/zinc/91/64/20/291916420.db2.gz YCDVYLFMVOQPOQ-PAACFKAESA-N -2 0 500.676 5.045 1 0 biogenic,in-vitro KKAFRL O=C([O-])CCC[C@H](O)[C@@H](/C=C\Cc1ccc(OCCCCOc2ccccc2)cc1)Sc1ccc(C(=O)[O-])cc1 ZINC000003920586 561685665 /nfs/dbraw/zinc/68/56/65/561685665.db2.gz KEWBMVLTBPZNGB-YKSCZNRFSA-N -2 0 564.700 6.498 1 0 KKAFRL CCCc1c(OCCCCCCc2ccc(OCCCC(=O)[O-])cc2CCC(=O)[O-])ccc2c1OCCC2=O ZINC000003922075 561685782 /nfs/dbraw/zinc/68/57/82/561685782.db2.gz KLSPVZPRGMZOFX-UHFFFAOYSA-N -2 0 540.653 6.047 1 0 KKAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@H]1[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@]1(C)CC/C=C(\C)CCC=C(C)C ZINC000008218522 561705268 /nfs/dbraw/zinc/70/52/68/561705268.db2.gz ATZKAUGGNMSCCY-VYCBRMPGSA-N -3 0 586.687 9.357 1 0 endogenous,in-man KKAFRL O=C([O-])c1ccc(S(=O)(=O)Nc2cccc([C@@H](c3c(=O)oc4c(c3[O-])CCCCCC4)C3CC3)c2)cc1 ZINC000013761660 561727881 /nfs/dbraw/zinc/72/78/81/561727881.db2.gz AQDZSPFFMWBAMX-DEOSSOPVSA-N -2 0 523.607 5.045 1 0 KKAFRL O=C([O-])c1cc(NC(=O)c2cc(-c3ccccc3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000013674662 561723885 /nfs/dbraw/zinc/72/38/85/561723885.db2.gz QNCRGRRJXQJIAD-UHFFFAOYSA-N -2 0 512.606 6.479 1 0 KKAFRL CC(C)[C@H](c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000014943451 561741705 /nfs/dbraw/zinc/74/17/05/561741705.db2.gz LKWOENQGRXKRQP-AREMUKBSSA-N -2 0 532.662 6.141 1 0 KKAFRL CC(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(C)(C)CC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000025970200 561763237 /nfs/dbraw/zinc/76/32/37/561763237.db2.gz JQTXXLPQZJUCSQ-WRFMNRASSA-N -2 0 586.854 8.221 1 0 KKAFRL CCCCCC[C@@H](C(=O)N1C[C@@H](Oc2ccc(CC(=O)[O-])cc2)C[C@H]1C(=O)[O-])n1cnc2cc(-c3ccccc3S(=O)(=O)[O-])ccc21 ZINC000025976037 561763506 /nfs/dbraw/zinc/76/35/06/561763506.db2.gz VHIMNIXQUVCGCG-ARVREXMNSA-N -3 0 663.749 5.222 1 0 KKAFRL O=C(c1ccccc1)[C@](C/C=C/c1ccccc1)(Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)c1ccccc1 ZINC000025988596 561764499 /nfs/dbraw/zinc/76/44/99/561764499.db2.gz YXZIPKWVAWBGPL-SZNWCZRISA-N -2 0 532.523 7.381 1 0 KKAFRL CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CSc2ccccc2N(CCCC2CCCCC2)C1=O ZINC000026253853 561774585 /nfs/dbraw/zinc/77/45/85/561774585.db2.gz RVZHXPNDDJEABB-UIOOFZCWSA-N -2 0 661.758 5.578 1 0 KKAFRL O=C([O-])c1cc(Br)ccc1NC(=O)CCCCCC(=O)Nc1ccc(Br)cc1C(=O)[O-] ZINC000026578692 561803642 /nfs/dbraw/zinc/80/36/42/561803642.db2.gz FYNUGOGVAZDOBG-UHFFFAOYSA-N -2 0 556.207 5.136 1 0 KKAFRL CC(C)/C=C\C[C@@H](C)[C@@H](C(=O)NCC(=O)[O-])N(CCc1c[nH]c2ccccc12)C(=O)c1cc(Br)cc(Br)c1[O-] ZINC000026723976 561815668 /nfs/dbraw/zinc/81/56/68/561815668.db2.gz JQSWEFWOIVHEJE-NVLZOBALSA-N -2 0 663.407 5.891 1 0 KKAFRL CCCCCC(=O)N(Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)[C@H]1CC[C@H]2[C@@H]3CCc4cc(OCCC)ccc4[C@H]3CC[C@@]21C ZINC000026734609 561817203 /nfs/dbraw/zinc/81/72/03/561817203.db2.gz JKZOEAQGLLGHAU-KWXXMMNJSA-N -2 0 631.741 8.536 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000026831087 561822948 /nfs/dbraw/zinc/82/29/48/561822948.db2.gz NVEQPGMRTSPJGZ-FVWYBJPTSA-N -2 0 570.811 8.039 1 0 KKAFRL C[C@@H](CC(=O)[O-])CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C ZINC000026835136 561824062 /nfs/dbraw/zinc/82/40/62/561824062.db2.gz IPVYWMQONRPDMX-SCMWTWDGSA-N -2 0 584.838 8.285 1 0 KKAFRL COc1ccc(CCCCCCCCOc2ccc(C[S@@](=O)Cc3ccc(C(=O)[O-])cc3)nc2/C=C/C(=O)[O-])cc1 ZINC000026990311 561832383 /nfs/dbraw/zinc/83/23/83/561832383.db2.gz UPFNOSYKEQSKFO-QGDBTZNISA-N -2 0 579.715 6.297 1 0 KKAFRL COc1ccc(CCCCCCCCOc2ccc(CSCc3ccc(C(=O)[O-])cc3)nc2/C=C/C(=O)[O-])cc1 ZINC000027073836 561833839 /nfs/dbraw/zinc/83/38/39/561833839.db2.gz OMYVAYBHKFCRJC-CZIZESTLSA-N -2 0 563.716 7.282 1 0 KKAFRL CC(C)Cc1nc(SCc2ccc(-c3ccccc3C(=O)[O-])cc2)nn1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000027207349 561846192 /nfs/dbraw/zinc/84/61/92/561846192.db2.gz FEKGSAHILFZCMZ-UHFFFAOYSA-N -2 0 577.706 7.548 1 0 KKAFRL Cn1ccnc1S(=O)(=O)[N-]c1cccc([C@@H](c2c([O-])cc(C(CC3CC3)CC3CC3)oc2=O)C2CC2)c1 ZINC000027320416 561852591 /nfs/dbraw/zinc/85/25/91/561852591.db2.gz XDASXYHIYMOGQE-VWLOTQADSA-N -2 0 523.655 5.105 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000027427986 561858766 /nfs/dbraw/zinc/85/87/66/561858766.db2.gz VWBYYVYWBITGIF-ZFOFYSRKSA-N -2 0 701.820 5.869 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000027427981 561858795 /nfs/dbraw/zinc/85/87/95/561858795.db2.gz VWBYYVYWBITGIF-MUXDVKPMSA-N -2 0 701.820 5.869 1 0 KKAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc3ccccc3c2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027518912 561862720 /nfs/dbraw/zinc/86/27/20/561862720.db2.gz ACSAAMFTGSZBJX-ITHJLQSDSA-N -2 0 648.738 5.180 1 0 KKAFRL COc1ccc(Sc2ccc(OC)c(C(=O)Oc3c(C)c(C)c(C(=O)[O-])c(OC)c3C)c2)cc1C(=O)Oc1c(C)c(C)c(C(=O)[O-])c(OC)c1C ZINC000027559401 561870234 /nfs/dbraw/zinc/87/02/34/561870234.db2.gz UALQYKWBZGFAOC-UHFFFAOYSA-N -2 0 718.777 7.558 1 0 KKAFRL CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1[C@H](C(=O)[O-])O[C@H](C(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C(=O)[O-] ZINC000027994200 561893415 /nfs/dbraw/zinc/89/34/15/561893415.db2.gz QGVAGMODSGCJFY-FRMAJCGESA-N -2 0 694.781 6.618 1 0 KKAFRL COc1ccccc1NC(=O)N1CCC(CNc2cccc(-c3sc(C(=O)[O-])c(OCC(=O)[O-])c3Br)c2)CC1 ZINC000028711565 561952028 /nfs/dbraw/zinc/95/20/28/561952028.db2.gz SUBZYMCEXNHIGE-UHFFFAOYSA-N -2 0 618.506 5.704 1 0 KKAFRL O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028762041 561958305 /nfs/dbraw/zinc/95/83/05/561958305.db2.gz LWMCPEHFZMNVIG-XWHIBYANSA-N -2 0 628.662 5.423 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028761914 561958329 /nfs/dbraw/zinc/95/83/29/561958329.db2.gz WWTBZEKOSBFBEM-CHHQVBBHSA-N -2 0 667.699 5.904 1 0 in-vitro KKAFRL O=C([O-])c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3N3CCC(C(=O)[O-])CC3)cc1F)n2C1CCCCC1 ZINC000028893974 561978612 /nfs/dbraw/zinc/97/86/12/561978612.db2.gz ZSOPFPILMAXWNS-UHFFFAOYSA-N -2 0 654.739 7.053 1 0 KKAFRL C[C@H]([C@@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@@H]1C(=O)[O-] ZINC000029243435 562010365 /nfs/dbraw/zinc/01/03/65/562010365.db2.gz CXDSZFRIMJUZKT-OAFRSSMVSA-N -3 0 708.676 5.048 1 0 KKAFRL O=C([O-])CCC[C@H](O)[C@@H](/C=C\Cc1cccc(OCCCOc2ccccc2)c1)Sc1ccc(C(=O)[O-])cc1 ZINC000029311712 562012039 /nfs/dbraw/zinc/01/20/39/562012039.db2.gz BLAONBMRHHJTOG-CEUVJHGYSA-N -2 0 550.673 6.108 1 0 KKAFRL O=C([O-])[C@H](Cc1ccc(-n2cccc2)cc1)C[C@H](Cc1ccc(-n2cccc2)cc1)C(=O)NC1CCC(C(=O)[O-])CC1 ZINC000029414139 562022543 /nfs/dbraw/zinc/02/25/43/562022543.db2.gz WTZGDCJQLWHTGJ-KSDCQUHYSA-N -2 0 567.686 5.520 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccoc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000029483722 562027870 /nfs/dbraw/zinc/02/78/70/562027870.db2.gz YXAFUUCPUOBQEL-PGPOWNPESA-N -2 0 663.727 5.755 1 0 KKAFRL CC[C@@H](CS[C@H](CCc1ccccc1C(=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-] ZINC000036268397 562052455 /nfs/dbraw/zinc/05/24/55/562052455.db2.gz RVWMQMVTYOTHNP-AFJIDDCJSA-N -2 0 564.103 7.683 1 0 KKAFRL O=C([O-])CCCn1cc(CC(=O)[O-])c2c1cccc2/C=C/c1ccc(OCCCCOc2ccccc2)cc1 ZINC000036478763 562060911 /nfs/dbraw/zinc/06/09/11/562060911.db2.gz LQAREGHVTIHGAM-DTQAZKPQSA-N -2 0 527.617 6.542 1 0 KKAFRL O=C([O-])CCN1c2ccc(I)cc2C(=O)N([C@@H](C(=O)[O-])c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)C1=O ZINC000038377643 562071522 /nfs/dbraw/zinc/07/15/22/562071522.db2.gz FELRJPIAMHMGEQ-DHIUTWEWSA-N -2 0 653.256 5.429 1 0 KKAFRL COc1ccc(-c2cc(=O)c3c([O-])c4oc(C(=O)c5c([O-])cc(O)cc5OC)c(-c5ccc(OC)c(O)c5)c4cc3o2)cc1 ZINC000085611814 560069666 /nfs/dbraw/zinc/06/96/66/560069666.db2.gz WAILTZHTPABBBY-UHFFFAOYSA-N -2 0 596.544 5.952 1 0 biogenic,in-vitro KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000043531563 562649109 /nfs/dbraw/zinc/64/91/09/562649109.db2.gz ZLVQQEYNCCJVLQ-IWNKNFECSA-N -2 0 556.784 7.649 1 0 KKAFRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(C)(C)CC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000044360315 562655606 /nfs/dbraw/zinc/65/56/06/562655606.db2.gz TZQFWNFLNUQVOB-KVVGEXSSSA-N -2 0 584.838 8.141 1 0 KKAFRL COc1cc(/C=C/c2cc(Br)c(O)c(C(=O)[O-])c2)ccc1/C=C/c1cc(Br)c(O)c(C(=O)[O-])c1 ZINC000044387757 562656186 /nfs/dbraw/zinc/65/61/86/562656186.db2.gz MCZWNHZDPNIGCS-QGZVWANCSA-N -2 0 590.220 6.369 1 0 KKAFRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCC(=O)[O-])[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000049592718 562664904 /nfs/dbraw/zinc/66/49/04/562664904.db2.gz GZDCWLZFXDDJPO-DMXCWVPTSA-N -3 0 672.856 6.892 1 0 KKAFRL O=C([O-])c1cc(C(=O)[O-])c(C(=O)N(Cc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)[C@H]2CCCc3ccccc32)cc1C(=O)[O-] ZINC000049761817 562676162 /nfs/dbraw/zinc/67/61/62/562676162.db2.gz GLXZDBLLFLXPEP-LJAQVGFWSA-N -3 0 618.469 7.475 1 0 KKAFRL COc1ccc(-c2ccc(CN(C(=O)c3cc(C(=O)[O-])c(C(=O)[O-])cc3C(=O)[O-])[C@H]3CCCc4ccccc43)cc2)cc1 ZINC000049762051 562676304 /nfs/dbraw/zinc/67/63/04/562676304.db2.gz RDVWBTCVLAKXDT-PMERELPUSA-N -3 0 579.605 6.177 1 0 in-vitro KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccnc(Cl)c3)c2)c1CCC(=O)[O-] ZINC000049774785 562678764 /nfs/dbraw/zinc/67/87/64/562678764.db2.gz SAYPBUCDBUCPFB-UHFFFAOYSA-N -2 0 622.183 8.573 1 0 KKAFRL COC(=O)c1ccc([N-]S(=O)(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1 ZINC000049850773 562688755 /nfs/dbraw/zinc/68/87/55/562688755.db2.gz IODWMGFZRBFXMN-VSGBNLITSA-N -2 0 670.731 5.788 1 0 KKAFRL CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@H](OP(=O)([O-])[O-])CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](OP(=O)([O-])[O-])CC1(C)C ZINC000049937009 562694929 /nfs/dbraw/zinc/69/49/29/562694929.db2.gz JNVAOXRVXYBACB-NSIPBSJQSA-N -4 0 728.844 10.637 1 0 KKAFRL CC[C@H](C)C(=O)C1=C([O-])OC2=C([C@H](CC(=O)[O-])c3ccccc3)C(C)(C)[C@H](CCC(C)(C)NC(C)=O)C[C@@]2(CC=C(C)C)C1=O ZINC000058528048 562698636 /nfs/dbraw/zinc/69/86/36/562698636.db2.gz VWJWJSTVUOQUDF-IJQTXWIGSA-N -2 0 621.815 7.567 1 0 KKAFRL O=C([O-])CCCCC(=O)N1C[C@@H](C(=O)[O-])Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000059624968 562702041 /nfs/dbraw/zinc/70/20/41/562702041.db2.gz GDNFOLXYEODGCP-MHZLTWQESA-N -2 0 574.630 5.164 1 0 KKAFRL O=C([O-])CNc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)[O-])ccc4n3C3CCCCC3)cc2)c1 ZINC000066099253 562711042 /nfs/dbraw/zinc/71/10/42/562711042.db2.gz ZVCLASLMZPAIBS-UHFFFAOYSA-N -2 0 610.110 8.303 1 0 KKAFRL 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 ZINC000066123998 562712628 /nfs/dbraw/zinc/71/26/28/562712628.db2.gz UIEGOKVPCRANSU-NBNMDNTMSA-N -2 0 502.692 5.269 3 0 KKAFRL CC(C)(O)[C@@H]1CC[C@]2(C)[C@H](CC(=O)[C@H]3[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CCC(=O)[O-] ZINC000066259359 562715259 /nfs/dbraw/zinc/71/52/59/562715259.db2.gz OZIATFDLBHPFDD-BGUBZMNPSA-N -2 0 504.708 5.947 1 0 KKAFRL C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCCCCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000071317098 562718177 /nfs/dbraw/zinc/71/81/77/562718177.db2.gz LVSOFDATYHNDME-XARXUAFMSA-N -2 0 518.735 7.093 1 0 KKAFRL CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC(=O)c4ccccc4C(=O)[O-])[C@@]4(O)C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000072138006 562728522 /nfs/dbraw/zinc/72/85/22/562728522.db2.gz RRPSYLLXEAZNPY-QKJLFLHSSA-N -2 0 668.868 7.533 1 0 KKAFRL CCCc1nc(-c2ccc(Oc3ccc(CC(=O)[O-])cc3OC)c([N-]S(=O)(=O)c3ccc(Cl)cc3Cl)c2)c[nH]1 ZINC000073197656 562735420 /nfs/dbraw/zinc/73/54/20/562735420.db2.gz MTFZNQTVWIMRLD-UHFFFAOYSA-N -2 0 590.485 6.565 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2ccc3c(CC(=O)[O-])coc3c2)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073199154 562735967 /nfs/dbraw/zinc/73/59/67/562735967.db2.gz XVXNUJYPJKAXJS-UHFFFAOYSA-N -2 0 591.469 6.490 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2C)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073276015 562737289 /nfs/dbraw/zinc/73/72/89/562737289.db2.gz QTTQVVPQPYFLLC-UHFFFAOYSA-N -2 0 565.475 6.052 1 0 KKAFRL CC(C)CC(=O)c1c([O-])c(C(=O)CC(C)C)c(O)c(C(c2c(O)c(C(=O)CC(C)C)c([O-])c(C(=O)CC(C)C)c2O)C2CCCCC2)c1[O-] ZINC000082182087 562742053 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CC(C)c1c(O)c(-c2cc3c(c(C(C)C)c2O)CC[C@H]2[C@@](C)(C(=O)[O-])CCC[C@]32C)cc2c1CC[C@H]1[C@@](C)(C(=O)[O-])CCC[C@]21C ZINC000085511895 565135401 /nfs/dbraw/zinc/13/54/01/565135401.db2.gz ITNCNPITYLLMNG-ZFABRUEWSA-N -2 0 630.866 9.201 1 0 biogenic,in-vitro KKAFRL 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](C[C@H]6C[C@@H](/C=C/C(=O)[O-])CC[C@@H]6O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]2C1 ZINC000095099484 565173519 /nfs/dbraw/zinc/17/35/19/565173519.db2.gz FJOUAWQHGCMRGH-DIZMERJQSA-N -2 0 638.930 8.268 1 0 biogenic,in-vitro KKAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(CC(=O)[O-])cc2)C[C@H]1C(=O)[O-])n1cnc2cc(-c3ccccc3S(=O)(=O)[O-])ccc21 ZINC000003944218 561689810 /nfs/dbraw/zinc/68/98/10/561689810.db2.gz VHIMNIXQUVCGCG-LQJQRVQGSA-N -3 0 663.749 5.222 1 0 KKAFRL COc1ccc(CCCCCCCCOc2ccc(CSc3cccc(C(=O)[O-])c3)nc2/C=C/C(=O)[O-])cc1 ZINC000003930244 561687259 /nfs/dbraw/zinc/68/72/59/561687259.db2.gz HYOGJHBXROEUIN-HTXNQAPBSA-N -2 0 549.689 7.141 1 0 KKAFRL O=C([O-])c1cc(NC(=O)c2nc(-c3ccc4ccccc4c3)[nH]c2CC2CCCCCC2)cc(C(=O)[O-])c1 ZINC000013674675 561723853 /nfs/dbraw/zinc/72/38/53/561723853.db2.gz LMOYSENJARMINP-UHFFFAOYSA-N -2 0 511.578 6.392 1 0 KKAFRL O=C([O-])c1cccc(C[C@H](CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)[O-])c1 ZINC000013686636 561724765 /nfs/dbraw/zinc/72/47/65/561724765.db2.gz CMSUWLMDAIGUNV-SANMLTNESA-N -2 0 510.655 7.134 1 0 KKAFRL O=C([O-])[C@H](Cc1ccc2c(c1)oc1ccccc12)N[C@@H](CCc1cccc2ccccc21)[P@](=O)([O-])O ZINC000013805028 561731280 /nfs/dbraw/zinc/73/12/80/561731280.db2.gz RBOBZHFYMPJNHQ-RPLLCQBOSA-N -2 0 503.491 5.461 1 0 KKAFRL CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013831904 561733393 /nfs/dbraw/zinc/73/33/93/561733393.db2.gz NROVEQOGWBOADS-CJLVFECKSA-N -2 0 500.620 6.411 1 0 KKAFRL CC(C)C[C@@H](c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000014943452 561741680 /nfs/dbraw/zinc/74/16/80/561741680.db2.gz NFHZJXYEEPTVBN-VWLOTQADSA-N -2 0 546.689 6.531 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000024787743 561762449 /nfs/dbraw/zinc/76/24/49/561762449.db2.gz WNNXXNZHCLRWMD-UHFFFAOYSA-N -4 0 649.474 6.114 1 0 in-vitro KKAFRL O=P([O-])([O-])C(F)(F)c1ccc([C@@H](c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)[C@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989081 561764474 /nfs/dbraw/zinc/76/44/74/561764474.db2.gz YJMPYOYPEFGAPW-ZWXJPIIXSA-N -2 0 649.598 6.927 1 0 KKAFRL NS(=O)(=O)c1ccccc1-c1ccc(C[C@@](Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025993918 561764945 /nfs/dbraw/zinc/76/49/45/561764945.db2.gz RCYZJMHAZBYKMI-MGBGTMOVSA-N -2 0 674.666 6.202 1 0 KKAFRL O=P([O-])([O-])c1cccc(-c2ccc(C[C@](Cc3ccc(C(F)(F)P(=O)([O-])[O-])cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1 ZINC000025997980 561765212 /nfs/dbraw/zinc/76/52/12/561765212.db2.gz DIRCLNUEXQQLRT-XIFFEERXSA-N -4 0 675.565 6.357 1 0 KKAFRL O=C([O-])C=Cc1ccc(-c2nc(-c3ccc(C4=NO[C@@H](C(=O)[O-])C4)cc3)c(-c3ccc(C=CC(=O)NCCCc4ccccc4)cc3)[nH]2)cc1 ZINC000026184268 561772265 /nfs/dbraw/zinc/77/22/65/561772265.db2.gz YINDYXPTKYLHLB-UVIUUFRSSA-N -2 0 666.734 6.848 1 0 KKAFRL O=C([O-])C=Cc1ccc(-c2nc(-c3ccc(C4=NO[C@H](C(=O)[O-])C4)cc3)c(-c3ccc(C=CC(=O)NCCCc4ccccc4)cc3)[nH]2)cc1 ZINC000026184274 561772270 /nfs/dbraw/zinc/77/22/70/561772270.db2.gz YINDYXPTKYLHLB-XGEBJJHTSA-N -2 0 666.734 6.848 1 0 KKAFRL O=C([O-])[C@@H](Cc1cc(I)c([O-])c(I)c1)c1ccc(-c2ccccc2)cc1 ZINC000026497140 561794562 /nfs/dbraw/zinc/79/45/62/561794562.db2.gz YKQIMDGSCVRXKA-KRWDZBQOSA-N -2 0 570.164 5.679 1 0 KKAFRL O=C([O-])c1cc(Br)ccc1NC(=O)CCCCCCC(=O)Nc1ccc(Br)cc1C(=O)[O-] ZINC000026579283 561804454 /nfs/dbraw/zinc/80/44/54/561804454.db2.gz FMCFADVMOZGQKX-UHFFFAOYSA-N -2 0 570.234 5.526 1 0 KKAFRL O=C([O-])CCc1cc(C(=O)c2cccc(C(=O)[O-])c2)ccc1OCCCCCCCCCCc1ccccc1 ZINC000026674415 561813478 /nfs/dbraw/zinc/81/34/78/561813478.db2.gz NJWYPTFMLUHZJF-UHFFFAOYSA-N -2 0 530.661 7.375 1 0 KKAFRL CC(C)=CCC[C@@H](C)[C@@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C(F)(F)P(=O)([O-])[O-])cc1 ZINC000026726719 561816060 /nfs/dbraw/zinc/81/60/60/561816060.db2.gz WFMLLYPKYILQGR-XJFCNFDWSA-N -2 0 643.712 7.280 1 0 KKAFRL CC(C)(CC(=O)[O-])CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C ZINC000026833952 561823535 /nfs/dbraw/zinc/82/35/35/561823535.db2.gz RRSVWLBREHQZBN-MINDXIOPSA-N -2 0 598.865 8.676 1 0 KKAFRL COc1ccc(CCCCCCCCOc2ccc(C[S@](=O)Cc3ccc(C(=O)[O-])cc3)nc2/C=C/C(=O)[O-])cc1 ZINC000026990318 561832406 /nfs/dbraw/zinc/83/24/06/561832406.db2.gz UPFNOSYKEQSKFO-IATPTSBXSA-N -2 0 579.715 6.297 1 0 KKAFRL CCCCC1=NC2(CCN(C(=O)c3ccccc3C(=O)[O-])CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000027075087 561833985 /nfs/dbraw/zinc/83/39/85/561833985.db2.gz RUTPNZZFQHFDGZ-UHFFFAOYSA-N -2 0 567.642 5.356 1 0 KKAFRL O=C([O-])C[C@H](NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccccc1)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1 ZINC000027196590 561844439 /nfs/dbraw/zinc/84/44/39/561844439.db2.gz JEWUJHSVLFLQKM-RDPSFJRHSA-N -2 0 718.568 5.127 1 0 KKAFRL O=C([O-])CCSC(SCCC(=O)[O-])c1cccc([C@@H]2C[C@H]2c2ccc3ccc(Cl)cc3n2)c1 ZINC000027216511 561848511 /nfs/dbraw/zinc/84/85/11/561848511.db2.gz YJUSEBIBBLROTM-VQTJNVASSA-N -2 0 502.057 6.574 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC2CCCCC2)cc(C(=O)[O-])c1 ZINC000027435233 561859989 /nfs/dbraw/zinc/85/99/89/561859989.db2.gz URHMUXWEQPHCTI-AYHONNJQSA-N -2 0 699.804 5.969 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(COc2ccc(OCc3ccc(C(F)(F)P(=O)([O-])[O-])cc3)cc2)cc1 ZINC000027520992 561863910 /nfs/dbraw/zinc/86/39/10/561863910.db2.gz ISVHAWKFOXJXLZ-UHFFFAOYSA-N -4 0 550.334 5.299 1 0 KKAFRL CC(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000027524292 561865518 /nfs/dbraw/zinc/86/55/18/561865518.db2.gz QDNNVIUNJLEYQU-ONLIAXPOSA-N -2 0 644.890 7.909 1 0 KKAFRL CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(COP(=O)([O-])[O-])COP(=O)([O-])[O-] ZINC000027557402 561869882 /nfs/dbraw/zinc/86/98/82/561869882.db2.gz QOQVXASFQSVGTQ-DOFZRALJSA-N -4 0 524.528 5.736 1 0 KKAFRL CCCCc1nnc(S[C@H](C(=O)[O-])c2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1 ZINC000027707743 561879102 /nfs/dbraw/zinc/87/91/02/561879102.db2.gz IZYPFAJSTQEKQF-VWLOTQADSA-N -2 0 544.633 5.538 1 0 KKAFRL CCCCCc1ccc(C/C=C\[C@@H](SCc2ccc(C(=O)[O-])cc2OC)[C@@H](O)CCCC(=O)[O-])cc1 ZINC000027735131 561881772 /nfs/dbraw/zinc/88/17/72/561881772.db2.gz VPYHPLPVGHPKDN-KGWVRQEBSA-N -2 0 514.684 6.143 1 0 KKAFRL CSCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@H](COc1ccccc1)C(=O)[O-])C(=O)[O-] ZINC000027767499 561884809 /nfs/dbraw/zinc/88/48/09/561884809.db2.gz IBZFHGYXPGVJDB-SLQPCKNISA-N -2 0 535.662 5.005 1 0 KKAFRL CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1[C@H](C(=O)[O-])C[C@H](C(=O)[O-])[C@@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1 ZINC000028003870 561895218 /nfs/dbraw/zinc/89/52/18/561895218.db2.gz GRTCKXDSJYMNFQ-NBRFXYHLSA-N -2 0 692.809 7.486 1 0 KKAFRL O=C([O-])c1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C(=O)[O-])c2c1 ZINC000028020682 561898450 /nfs/dbraw/zinc/89/84/50/561898450.db2.gz NGIPHNNIDBNJIQ-VWLOTQADSA-N -2 0 540.576 5.407 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccc([N-]S(=O)(=O)C(F)(F)F)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1 ZINC000028092297 561900138 /nfs/dbraw/zinc/90/01/38/561900138.db2.gz PYQMCPAHUMCVIU-VWLOTQADSA-N -2 0 643.644 5.970 1 0 KKAFRL CC(C)[C@H](C[P@](=O)([O-])[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000028253638 561911321 /nfs/dbraw/zinc/91/13/21/561911321.db2.gz BSZOLRUICBHFJY-BKHJTQGXSA-N -2 0 619.655 5.318 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H]2Cc3ccccc3CCCCN2C(=O)c2cc3nc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000028755590 561955683 /nfs/dbraw/zinc/95/56/83/561955683.db2.gz BUENLNVBYHVBJC-RDAVPBBASA-N -2 0 717.823 5.934 1 0 KKAFRL O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)C[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028760249 561957850 /nfs/dbraw/zinc/95/78/50/561957850.db2.gz XIYLRLVVCIVYNV-JIZBBPSKSA-N -2 0 644.661 5.129 1 0 KKAFRL CN1c2ccc([N-]S(=O)(=O)c3ccccc3F)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C ZINC000028824153 561969131 /nfs/dbraw/zinc/96/91/31/561969131.db2.gz DMNPRZRCWXJWCA-UHFFFAOYSA-N -2 0 611.739 7.924 1 0 KKAFRL CCCc1c(OCCCCCOc2ccccc2C(SCCC(=O)[O-])SCCC(=O)[O-])ccc(C(C)=O)c1O ZINC000029236270 562009633 /nfs/dbraw/zinc/00/96/33/562009633.db2.gz JFAPQDFYYCZVAU-UHFFFAOYSA-N -2 0 578.749 6.590 1 0 KKAFRL C[C@H]([C@H](C/C=C/c1ccc2ccccc2c1)c1ccc(Cl)cc1)N(Cc1ccc2ccccc2c1)C(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000029247368 562010874 /nfs/dbraw/zinc/01/08/74/562010874.db2.gz MJKVUARLHSYAFA-KCMYGTSUSA-N -2 0 634.172 8.816 1 0 KKAFRL O=C([O-])CCC[C@H](O)[C@@H](/C=C\c1cccc(OCCCCOc2ccccc2)c1)Sc1ccc(C(=O)[O-])cc1 ZINC000029321879 562013036 /nfs/dbraw/zinc/01/30/36/562013036.db2.gz DRQJROYISUUSTC-UPWSPJBQSA-N -2 0 550.673 6.413 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2cccc(OCCOc3ccc(/C(=C\CCCCC(=O)[O-])c4cccnc4)cc3)c2)O[C@@H]1c1ccccc1O ZINC000029388617 562016705 /nfs/dbraw/zinc/01/67/05/562016705.db2.gz CWZVFQXDXGCPRH-FGGTWOPZSA-N -2 0 707.820 8.536 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2cncc(/C(=C/CCCCC(=O)[O-])c3ccccc3)c2)O[C@@H]1c1ccccc1O ZINC000029389068 562016911 /nfs/dbraw/zinc/01/69/11/562016911.db2.gz YGRDJJXLCYCRKJ-DNGKOWHVSA-N -2 0 571.670 7.078 1 0 KKAFRL CC(C)(CCCCCc1ccc(/C(=C\CCCCC(=O)[O-])c2cccnc2)cc1)[C@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c2ccccc2O)O1 ZINC000029392284 562017716 /nfs/dbraw/zinc/01/77/16/562017716.db2.gz KSRFOXWRYZUTHM-IPYATEKESA-N -2 0 683.886 9.535 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2cncc(/C(=C\CCCCC(=O)[O-])c3ccccc3)c2)O[C@@H]1c1ccccc1O ZINC000029398232 562019123 /nfs/dbraw/zinc/01/91/23/562019123.db2.gz YGRDJJXLCYCRKJ-ODDWVTRNSA-N -2 0 571.670 7.078 1 0 KKAFRL O=C([O-])CCNC(=O)[C@H](Cc1ccc(-c2nccs2)cc1)C[C@H](Cc1ccc(-c2nccs2)cc1)C(=O)[O-] ZINC000029410079 562021446 /nfs/dbraw/zinc/02/14/46/562021446.db2.gz IWPUQZBZQQVKRL-PKTZIBPZSA-N -2 0 549.674 5.017 1 0 KKAFRL O=C([O-])[C@@H](Cc1ccc(-n2cccc2)cc1)C[C@H](Cc1ccc(-n2cccc2)cc1)C(=O)NC1CCC(C(=O)[O-])CC1 ZINC000029414145 562022553 /nfs/dbraw/zinc/02/25/53/562022553.db2.gz WTZGDCJQLWHTGJ-CGCRQRNGSA-N -2 0 567.686 5.520 1 0 KKAFRL Cc1c2ccccc2n(CCCC[P@@](=O)([O-])O[C@@H]2CCc3ccccc3N(CC(=O)[O-])C2=O)c1-c1cccnc1 ZINC000029546044 562029817 /nfs/dbraw/zinc/02/98/17/562029817.db2.gz SZSBKICHQOPSHU-HHHXNRCGSA-N -2 0 561.575 5.427 1 0 KKAFRL CC(C)(CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C)C(=O)[O-] ZINC000029555170 562031956 /nfs/dbraw/zinc/03/19/56/562031956.db2.gz CILDPQKNQAUATK-NIWPVQCVSA-N -2 0 584.838 8.285 1 0 KKAFRL CC(C)(CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C)C(=O)[O-] ZINC000029555179 562031974 /nfs/dbraw/zinc/03/19/74/562031974.db2.gz CILDPQKNQAUATK-KEPASWMFSA-N -2 0 584.838 8.285 1 0 KKAFRL COC(=O)C(C)(C)[C@@H]1CC[C@@]2(C)C3=CC[C@@]4(C(=O)[O-])CCC(C)(C)C[C@@H]4[C@]3(C)CC[C@H]2[C@@]1(C)CC(=O)[O-] ZINC000040616201 562078589 /nfs/dbraw/zinc/07/85/89/562078589.db2.gz CFGMXWNECHFWQA-IOOOOGHSSA-N -2 0 516.719 6.727 1 0 KKAFRL O=P([O-])([O-])OCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])[O-] ZINC000040935931 562085082 /nfs/dbraw/zinc/08/50/82/562085082.db2.gz QVOAQWFKNKLVFV-UHFFFAOYSA-N -4 0 502.566 7.007 1 0 KKAFRL CC1=C(C)[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)[O-])CC1 ZINC000095910710 560058369 /nfs/dbraw/zinc/05/83/69/560058369.db2.gz KKMLEGOSPFCTKS-WSIUABDISA-N -2 0 500.676 5.189 1 0 biogenic,in-vitro KKAFRL CCCC[C@@]1(OC)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-] ZINC000043352774 562647962 /nfs/dbraw/zinc/64/79/62/562647962.db2.gz HLGCQPMVAUVQRL-LTPNEUAOSA-N -2 0 574.755 6.370 1 0 KKAFRL CC1(C)[C@@H]2CC=C3C(=CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]34C)[C@@]2(C)CC[C@@H]1OC(=O)CCC(=O)[O-] ZINC000044280452 562652845 /nfs/dbraw/zinc/65/28/45/562652845.db2.gz SAOPDHVTUQWWMC-BGJXVSPYSA-N -2 0 554.768 7.569 1 0 KKAFRL CC(C)CC(=O)c1c([O-])c(Cc2c(O)c(C(=O)CC(C)C)c([O-])c(C(=O)CC(C)C)c2O)c(O)c(C(=O)CC(C)C)c1[O-] ZINC000044350700 562654373 /nfs/dbraw/zinc/65/43/73/562654373.db2.gz USCPGSPAIHQFQL-UHFFFAOYSA-N -3 0 600.705 6.426 1 0 KKAFRL CO[C@H]1Cc2c(=O)c3c(O)c4c(c(CC=C(C)C)c3oc2C2=C1[C@@](C/C=C(\C)C(=O)[O-])(C(=O)[O-])OC2(C)C)O[C@H](C)C4(C)C ZINC000044352273 562655075 /nfs/dbraw/zinc/65/50/75/562655075.db2.gz CDEHIYLRKGRKGU-CTQBUZILSA-N -2 0 608.684 5.444 1 0 KKAFRL CO[C@@H]1Cc2c(=O)c3c(O)c4c(c(CC=C(C)C)c3oc2C2=C1[C@@](C/C=C(\C)C(=O)[O-])(C(=O)[O-])OC2(C)C)O[C@@H](C)C4(C)C ZINC000044352271 562655108 /nfs/dbraw/zinc/65/51/08/562655108.db2.gz CDEHIYLRKGRKGU-FXDMRMRVSA-N -2 0 608.684 5.444 1 0 KKAFRL O=C([O-])c1cc(/C=C/c2ccc(/C=C/c3cc(Br)c(O)c(C(=O)[O-])c3)cc2)cc(Br)c1O ZINC000044352432 562655130 /nfs/dbraw/zinc/65/51/30/562655130.db2.gz NVUBHLNZUHLJCB-KQQUZDAGSA-N -2 0 560.194 6.360 1 0 KKAFRL O=C([O-])c1cc(C(=O)[O-])cc(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)c1 ZINC000045350288 562661715 /nfs/dbraw/zinc/66/17/15/562661715.db2.gz URURSEFWHAKLTK-LJAQVGFWSA-N -2 0 521.569 6.595 1 0 KKAFRL COc1cc(CC(=O)[O-])ccc1Oc1ccc(C(=O)NC(C)C)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1Cl ZINC000049679125 562668765 /nfs/dbraw/zinc/66/87/65/562668765.db2.gz ASSQPKCRVAPEPN-UHFFFAOYSA-N -2 0 567.447 5.360 1 0 KKAFRL O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2ccccc2)no1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000049694712 562669628 /nfs/dbraw/zinc/66/96/28/562669628.db2.gz YJNWDJIIFRGLRO-ZCLHRBOTSA-N -2 0 695.709 6.078 1 0 KKAFRL O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cc(-c2ccccc2)no1)C[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000049695103 562670203 /nfs/dbraw/zinc/67/02/03/562670203.db2.gz ZPFSKFCSVXPMBD-JHOVWCEZSA-N -2 0 711.708 5.784 1 0 in-vitro KKAFRL CC(C)[C@@H](NC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@](C)(CC(=O)[O-])[C@H](C(C)(C)C(=O)[O-])CC[C@@]3(C)[C@]1(C)CC2)C(=O)[O-] ZINC000049708452 562670914 /nfs/dbraw/zinc/67/09/14/562670914.db2.gz NTRVYZKAZXBFFH-HSVPVTPJSA-N -3 0 601.825 6.779 1 0 KKAFRL CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)[O-])Cc1cc(C(C)(C)C)cc(c1O)Cc1cccc(c1OCC(=O)[O-])C2 ZINC000049762989 562676776 /nfs/dbraw/zinc/67/67/76/562676776.db2.gz RPKXJPOKLHVKCZ-UHFFFAOYSA-N -2 0 708.892 8.594 1 0 KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCO4)cc(-c3cccc(F)c3)c2)c1CCC(=O)[O-] ZINC000049783998 562683354 /nfs/dbraw/zinc/68/33/54/562683354.db2.gz NMNJWRKGTYNGSA-UHFFFAOYSA-N -2 0 642.720 8.331 1 0 KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccc(F)cc3)cc(-c3ccc4c(c3)OCCO4)c2)c1CCC(=O)[O-] ZINC000049784948 562683856 /nfs/dbraw/zinc/68/38/56/562683856.db2.gz UFUBKPHWMFMDPY-UHFFFAOYSA-N -2 0 656.747 8.374 1 0 KKAFRL 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 ZINC000049793297 562684666 /nfs/dbraw/zinc/68/46/66/562684666.db2.gz PUOQHFWXBKTHST-OOYHRPKBSA-N -2 0 632.835 5.006 1 0 KKAFRL CC(/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)[O-])=C\C[C@H]1O[C@]2(CC[C@H](C)[C@H](/C=C/C(C)=C/C(=O)[O-])O2)CC[C@@H]1C ZINC000049867609 562689598 /nfs/dbraw/zinc/68/95/98/562689598.db2.gz ZUPXAYGYALHVSA-VRZOSVEZSA-N -2 0 502.648 5.430 1 0 in-vitro KKAFRL CCCC[C@@]1(OC(=O)CCC(=O)OC)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(=O)[O-] ZINC000049871954 562689712 /nfs/dbraw/zinc/68/97/12/562689712.db2.gz BIHVSXCWAZWACA-MPDJDRLOSA-N -2 0 660.801 5.830 1 0 KKAFRL O=c1cc(-c2ccc(OCCOCCOCCOc3ccc(-c4cc(=O)c5c(O)cc([O-])cc5o4)cc3)cc2)oc2cc([O-])cc(O)c12 ZINC000049942282 562695430 /nfs/dbraw/zinc/69/54/30/562695430.db2.gz POFOHVCECHFAIU-UHFFFAOYSA-N -2 0 654.624 5.547 1 0 KKAFRL [O-]c1c(Cl)cc(C(c2cc(Cl)c([O-])c(Cl)c2)[C@@H](c2cc(Cl)c([O-])c(Cl)c2)c2cccc(O)c2Cl)cc1Cl ZINC000049949699 562695717 /nfs/dbraw/zinc/69/57/17/562695717.db2.gz SCDFOCUXYNCYDM-QFIPXVFZSA-N -3 0 639.573 10.047 1 0 KKAFRL CCCCCCC[C@H]1c2cc3[nH]c(cc4[nH]c(cc5nc(cc(n2)[C@]1(C)CC(=O)N(C)C)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)cc3C ZINC000058502015 562698296 /nfs/dbraw/zinc/69/82/96/562698296.db2.gz RDFTUVJAQXQAKR-VRNKUMEGSA-N -2 0 695.905 8.432 1 0 KKAFRL CC[C@H](C)C(=O)C1=C([O-])OC2=C([C@H](CC(=O)[O-])c3ccccc3)C(C)(C)[C@H](CCC(C)(C)O)C[C@@]2(CC=C(C)C)C1=O ZINC000058522978 562698522 /nfs/dbraw/zinc/69/85/22/562698522.db2.gz OHIAYCDXMPSQPG-LFPUDRCOSA-N -2 0 580.762 7.423 1 0 KKAFRL O=C([O-])CCCN1C[C@@H](C(=O)[O-])Oc2c(CCc3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000059625541 562702084 /nfs/dbraw/zinc/70/20/84/562702084.db2.gz VPFOHIYIIWYFQD-NDEPHWFRSA-N -2 0 517.622 5.390 1 0 KKAFRL COC(OC)[C@H](C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]12 ZINC000064527464 562706960 /nfs/dbraw/zinc/70/69/60/562706960.db2.gz LPZQKKIWBGFZFF-DBXFEVPDSA-N -2 0 548.761 5.833 1 0 KKAFRL CCc1cc2c(cc1Cn1c3ccc(O[C@@H](C)CC)cc3c(=O)c(Cc3cccc(C(=O)[O-])c3)c1C(=O)[O-])OCO2 ZINC000064539293 562707514 /nfs/dbraw/zinc/70/75/14/562707514.db2.gz BLQQLPGJOJAEKZ-SFHVURJKSA-N -2 0 557.599 5.505 1 0 KKAFRL 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 ZINC000066123995 562712619 /nfs/dbraw/zinc/71/26/19/562712619.db2.gz UIEGOKVPCRANSU-LPTRQSICSA-N -2 0 502.692 5.269 3 0 KKAFRL CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@@H]4[C@](C(=O)[O-])(C[C@@H](O)[C@H](O)[C@@]4(C)C(=O)[O-])C3=CC[C@@]21C ZINC000066258648 562715075 /nfs/dbraw/zinc/71/50/75/562715075.db2.gz XVMVGCGRZAZPIF-QOYIRNJZSA-N -2 0 502.692 5.125 1 0 KKAFRL C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](C)[C@H](C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000071315939 562717756 /nfs/dbraw/zinc/71/77/56/562717756.db2.gz VQXOENUGRZAGGX-KFUHYHLPSA-N -2 0 504.708 6.415 1 0 KKAFRL C/C(=C\Cc1c(C)c(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-])CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C ZINC000072266936 562733037 /nfs/dbraw/zinc/73/30/37/562733037.db2.gz GWPPODHQIFSQLZ-JHBCSKSVSA-N -4 0 612.681 9.019 1 0 in-man KKAFRL CC(C)(C)NC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2Cl)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073258504 562737120 /nfs/dbraw/zinc/73/71/20/562737120.db2.gz BVORWLMAZDPJPS-UHFFFAOYSA-N -2 0 585.893 6.395 1 0 KKAFRL O=C([O-])/C(=C/C=C/c1ccccc1)c1csc(-c2nc(/C(=C\C=C\c3ccccc3)C(=O)[O-])cs2)n1 ZINC000073330104 562738091 /nfs/dbraw/zinc/73/80/91/562738091.db2.gz UJBUSAZATHWVAW-AWKIKHLOSA-N -2 0 512.612 6.629 1 0 KKAFRL O=C([O-])CCCCCCCOc1ccc(NC(=O)C2=C([O-])CN(c3ccc4ccccc4c3)C2=O)cc1 ZINC000084403452 562742988 /nfs/dbraw/zinc/74/29/88/562742988.db2.gz YCGQFCCWUJUMLM-UHFFFAOYSA-N -2 0 502.567 5.441 1 0 KKAFRL C[C@@H]1CC[C@]2(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000084614725 562744390 /nfs/dbraw/zinc/74/43/90/562744390.db2.gz SOTWOXYDXFXGSR-LAVKSIAZSA-N -2 0 585.826 6.439 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(C[C@](Cc2ccc(C(F)(F)P(=O)([O-])[O-])c(Br)c2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000095540431 562755750 /nfs/dbraw/zinc/75/57/50/562755750.db2.gz SLWJGFJPTJPJCI-MHZLTWQESA-N -4 0 728.370 6.877 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095541838 562756354 /nfs/dbraw/zinc/75/63/54/562756354.db2.gz MKFFMCQAFDKOJG-PLRSQWHOSA-N -2 0 757.928 7.333 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095542914 562756963 /nfs/dbraw/zinc/75/69/63/562756963.db2.gz GPFZIRCLBKRQSX-JYRAZCNUSA-N -2 0 769.870 6.744 1 0 KKAFRL [O-]c1c(Cl)cc(Cl)c2ccc(/C=C/c3ccc(/C=C/c4ccc5c(Cl)cc(Cl)c([O-])c5n4)cc3)nc12 ZINC000095559557 562762785 /nfs/dbraw/zinc/76/27/85/562762785.db2.gz RDKIXZLTIAYCAR-KQQUZDAGSA-N -2 0 554.260 9.149 1 0 KKAFRL CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@@H](S(=O)(=O)[O-])[C@H]2C3=O ZINC000095564125 562764168 /nfs/dbraw/zinc/76/41/68/562764168.db2.gz VYZBIJXUFDJCGJ-OMJYTQDVSA-N -2 0 710.842 6.186 1 0 KKAFRL O=C([O-])c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1C(=O)[O-] ZINC000095611483 562785056 /nfs/dbraw/zinc/78/50/56/562785056.db2.gz HMOZNQRMMQTHID-MSCDDVAISA-N -2 0 751.880 6.605 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCCc2c[nH]c3ccccc23)cc(C(=O)[O-])c1 ZINC000095614854 562786920 /nfs/dbraw/zinc/78/69/20/562786920.db2.gz RBJBIXWGJSLCGA-TVHJFYRRSA-N -2 0 746.820 6.113 1 0 KKAFRL O=C([O-])c1cccc(NS(=O)(=O)c2cc(O)c3ccc(NC(=O)Nc4ccc5c(O)cc(S(=O)(=O)Nc6cccc(C(=O)[O-])c6Cl)cc5c4)cc3c2)c1Cl ZINC000095615287 562787208 /nfs/dbraw/zinc/78/72/08/562787208.db2.gz DUUNBGLROPXECN-UHFFFAOYSA-N -2 0 811.634 7.353 1 0 KKAFRL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc(Cl)c(Cl)c3Cl)c1)C1CC1)CCCCCC2 ZINC000100764116 562807684 /nfs/dbraw/zinc/80/76/84/562807684.db2.gz ZHDQDBCUXNMPJB-JOCHJYFZSA-N -2 0 582.933 7.307 1 0 KKAFRL C[C@]([NH3+])(COP(=O)([O-])[O-])c1nnc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)s1 ZINC000103238260 562819090 /nfs/dbraw/zinc/81/90/90/562819090.db2.gz MQCHMDXDEYGIFG-DEOSSOPVSA-N -2 0 565.510 5.753 1 0 KKAFRL C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](C=C(c5cccc6cc(S(=O)(=O)[O-])ccc65)c5cccc6cc(S(=O)(=O)[O-])ccc65)CC[C@@]43C)[C@@H]1CCC2=O ZINC000150519423 562843485 /nfs/dbraw/zinc/84/34/85/562843485.db2.gz YHHIEZJRZIJPTM-WMWAQZMTSA-N -2 0 712.930 9.146 1 0 KKAFRL C[C@@H](CCC=C(c1cc(Cl)c(O)c(C(=O)[O-])c1)c1cc(Cl)c(O)c(C(=O)[O-])c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C ZINC000150522513 562843513 /nfs/dbraw/zinc/84/35/13/562843513.db2.gz GZOZWCBVEHWIIA-KKXXNWDYSA-N -2 0 683.713 10.698 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=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 ZINC000150522651 562843527 /nfs/dbraw/zinc/84/35/27/562843527.db2.gz QMQKZUNDPJSAQO-XWIWQIJGSA-N -2 0 725.794 11.724 1 0 KKAFRL O=C(c1ccccc1)C(Cc1ccc2cc(Br)c(C(F)(F)P(=O)([O-])[O-])cc2c1)(Cc1ccc2cc(Br)c(C(F)(F)P(=O)([O-])[O-])cc2c1)n1nnc2ccccc21 ZINC000150579209 562845430 /nfs/dbraw/zinc/84/54/30/562845430.db2.gz DELVPFVMXYCLMW-UHFFFAOYSA-N -4 0 935.396 9.780 1 0 KKAFRL CCC(C)(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000169297955 562852641 /nfs/dbraw/zinc/85/26/41/562852641.db2.gz XUMJIMYIZJLITA-QCZJEUAWSA-N -3 0 702.951 5.918 1 0 KKAFRL CCOc1cc(C(c2c([O-])c3cc(C)ccc3oc2=O)c2c([O-])c3cc(C)ccc3oc2=O)ccc1O ZINC000169341260 562860771 /nfs/dbraw/zinc/86/07/71/562860771.db2.gz VCCRCVUORJCBBR-UHFFFAOYSA-N -2 0 500.503 5.212 1 0 KKAFRL COc1ccc(C(c2c([O-])c3cc(Cl)ccc3oc2=O)c2c([O-])c3cc(Cl)ccc3oc2=O)cc1OC ZINC000169341254 562860805 /nfs/dbraw/zinc/86/08/05/562860805.db2.gz ZSOOAZQFQXDKGC-UHFFFAOYSA-N -2 0 541.339 5.815 1 0 KKAFRL COc1cc(C(c2c([O-])c3cc(Cl)ccc3oc2=O)c2c([O-])c3cc(Cl)ccc3oc2=O)ccc1O ZINC000169341248 562860807 /nfs/dbraw/zinc/86/08/07/562860807.db2.gz HUWKTNMVGAXEBP-UHFFFAOYSA-N -2 0 527.312 5.512 1 0 KKAFRL COc1ccc(-c2c(C(=O)N3CCC(Cc4ccccc4)CC3)noc2-c2cc(Cl)c([O-])cc2O)cc1 ZINC000299839235 562888122 /nfs/dbraw/zinc/88/81/22/562888122.db2.gz RZMJNRYOWNOBSV-UHFFFAOYSA-N -2 0 518.997 6.177 1 0 KKAFRL C=Cc1ccc(C(=O)c2cc(Cl)c(Cl)n2-c2c(Cl)c(Cl)[nH]c2C(=O)c2ccc(C=C)cc2[O-])c([O-])c1 ZINC000299857436 562892217 /nfs/dbraw/zinc/89/22/17/562892217.db2.gz CWBYMRHKCADONI-UHFFFAOYSA-N -2 0 562.236 7.578 1 0 KKAFRL CCc1ccc(C(=O)c2cc(Cl)c(Cl)n2-c2c(Cl)c(Cl)[nH]c2C(=O)c2ccc(CC)cc2[O-])c([O-])c1 ZINC000299857808 562892310 /nfs/dbraw/zinc/89/23/10/562892310.db2.gz DADHOHVGJRSHLF-UHFFFAOYSA-N -2 0 566.268 7.417 1 0 KKAFRL COc1ccc(-c2oc3c(CC=C(C)C)c(OCCOC(=O)CCCC(=O)[O-])cc([O-])c3c(=O)c2OCCOC(=O)CCCC(=O)[O-])cc1 ZINC000473090279 562897516 /nfs/dbraw/zinc/89/75/16/562897516.db2.gz NXYVYSRVVCVSIU-UHFFFAOYSA-N -2 0 684.691 5.037 1 0 KKAFRL O=C([O-])CN(c1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc21)S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000473100552 562898060 /nfs/dbraw/zinc/89/80/60/562898060.db2.gz ICTURVYUXZDSFY-UHFFFAOYSA-N -2 0 690.596 5.437 1 0 KKAFRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])C(=CC[C@H]4[C@@]3(C)C(=O)C[C@@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@H]2[C@H]1C ZINC000095914126 291987257 /nfs/dbraw/zinc/98/72/57/291987257.db2.gz LHJFLBBQXFCCBE-UVBVVACWSA-N -2 0 500.676 5.333 1 0 biogenic,in-vitro KKAFRL C[C@H](NC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1 ZINC000001542676 561677134 /nfs/dbraw/zinc/67/71/34/561677134.db2.gz NBRLADMQSZWKGO-XUEUYAKLSA-N -2 0 546.422 6.196 1 0 in-vitro KKAFRL O=C([O-])c1cc2cc(OCc3c(Cl)cccc3Cl)ccc2n1CCCCCC(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000012341132 561710030 /nfs/dbraw/zinc/71/00/30/561710030.db2.gz KIAIASJQUQJQDV-UHFFFAOYSA-N -2 0 589.497 6.291 1 0 KKAFRL CC[C@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc([N-]S(=O)(=O)c3cccc4cccnc43)c2)C2CC2)c(=O)o1 ZINC000014943358 561741417 /nfs/dbraw/zinc/74/14/17/561741417.db2.gz UDNCOTKJZZVWPV-IPBJYNAHSA-N -2 0 580.706 6.973 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(C[C@@](Cc2ccc(-c3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000014953443 561746615 /nfs/dbraw/zinc/74/66/15/561746615.db2.gz UTZGYWMRZLQRNA-XIFFEERXSA-N -2 0 595.586 7.554 1 0 KKAFRL CC(C)(CCCOc1ccc(S(=O)(=O)c2ccc(OCCCC(C)(C)C(=O)[O-])cc2)cc1)C(=O)[O-] ZINC000025978935 561763633 /nfs/dbraw/zinc/76/36/33/561763633.db2.gz WWFIGAQCLLHWRX-UHFFFAOYSA-N -2 0 506.617 5.059 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(OCc2ccccc2)OCc2ccccc2)cc1 ZINC000025990763 561764691 /nfs/dbraw/zinc/76/46/91/561764691.db2.gz VQTWLHOUTPXSJE-UHFFFAOYSA-N -4 0 668.513 7.056 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(c2ccc3ccccc3n2)n2nnc3ccccc32)cc1 ZINC000025993060 561764827 /nfs/dbraw/zinc/76/48/27/561764827.db2.gz ZCFDJLHEIXJWMR-UHFFFAOYSA-N -4 0 700.522 6.663 1 0 KKAFRL CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@H]1C(=O)N(C)Cc1ccc(OCc2ccccc2)cc1 ZINC000026250031 561773895 /nfs/dbraw/zinc/77/38/95/561773895.db2.gz ZTRBKHXGZCUXFZ-CUPIEXAXSA-N -2 0 650.728 5.109 1 0 KKAFRL O=C([O-])c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2cccs2)nn1C[C@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000026575492 561799143 /nfs/dbraw/zinc/79/91/43/561799143.db2.gz BJMVDHLIEILKHD-UONOGXRCSA-N -2 0 502.976 5.174 1 0 KKAFRL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1cccc(O)c1 ZINC000100546981 554414336 /nfs/dbraw/zinc/41/43/36/554414336.db2.gz XRRUMWXHOCJKPC-NSOVKSMOSA-N -2 0 508.622 5.787 3 0 KKAFRL CC(C)=CCC[C@H](C)[C@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C(F)(F)P(=O)([O-])[O-])cc1 ZINC000026726706 561815990 /nfs/dbraw/zinc/81/59/90/561815990.db2.gz WFMLLYPKYILQGR-QXNWPYRLSA-N -2 0 643.712 7.280 1 0 KKAFRL COc1ccc(CCCCCCCCOc2ccc(C[S@@](=O)Cc3cccc(C(=O)[O-])c3)nc2/C=C/C(=O)[O-])cc1 ZINC000026994219 561832927 /nfs/dbraw/zinc/83/29/27/561832927.db2.gz JXYQZDHNEDWVDH-KMSYAIQKSA-N -2 0 579.715 6.297 1 0 KKAFRL CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C(C(=O)[O-])=C(C(=O)[O-])N1Cc1cc(Cl)cc(Cl)c1 ZINC000027076810 561834415 /nfs/dbraw/zinc/83/44/15/561834415.db2.gz CPPZJRWRBVDTJY-HXUWFJFHSA-N -2 0 538.811 5.895 1 0 KKAFRL O=C([O-])CC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)[O-] ZINC000027308523 561850197 /nfs/dbraw/zinc/85/01/97/561850197.db2.gz SJHWRZBMMCDJDX-NSOVKSMOSA-N -2 0 659.544 5.049 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000027427980 561858808 /nfs/dbraw/zinc/85/88/08/561858808.db2.gz VWBYYVYWBITGIF-SFUMTSFFSA-N -2 0 701.820 5.869 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H]2CCCN2C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000027435404 561859991 /nfs/dbraw/zinc/85/99/91/561859991.db2.gz VWBYYVYWBITGIF-AERGLSTGSA-N -2 0 701.820 5.869 1 0 KKAFRL CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[P@](=O)([O-])C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C)C(C)C)C(=O)[O-] ZINC000027518133 561861997 /nfs/dbraw/zinc/86/19/97/561861997.db2.gz YDEBODDQKWRXPQ-XQUMTDLRSA-N -2 0 671.882 5.670 1 0 KKAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc3sccc3c2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027521862 561864210 /nfs/dbraw/zinc/86/42/10/561864210.db2.gz WNGOZAPUXTUPEK-CAOCKLPOSA-N -2 0 654.767 5.241 1 0 KKAFRL [O-]c1c(Br)c(O)c(Br)cc1Oc1cc(Br)c(Br)c(Br)c1[O-] ZINC000027560100 561870500 /nfs/dbraw/zinc/87/05/00/561870500.db2.gz PGYKXRPPOXDGTK-UHFFFAOYSA-N -2 0 612.688 6.408 1 0 KKAFRL CCCCCCOc1ccccc1C/C=C\[C@@H](SCc1ccc(C(=O)[O-])cc1OC)[C@@H](O)CCCC(=O)[O-] ZINC000027750763 561883222 /nfs/dbraw/zinc/88/32/22/561883222.db2.gz AMLMEMJLHCZCQJ-GTZQOVCCSA-N -2 0 544.710 6.369 1 0 KKAFRL COc1ccc2c(c1OCc1ccc(C(=O)[O-])cc1)C[C@@H](C(=O)[O-])N(C(=O)C(c1ccccc1)c1ccccc1)C2 ZINC000027717349 561880227 /nfs/dbraw/zinc/88/02/27/561880227.db2.gz ADYTVTJZRCKUAV-MHZLTWQESA-N -2 0 551.595 5.142 1 0 KKAFRL CC(=O)O[C@H](CCC(C)C)[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@]12C ZINC000027885035 561889410 /nfs/dbraw/zinc/88/94/10/561889410.db2.gz XNXDXFXCAJBTJM-UJERGTIDSA-N -2 0 620.827 5.555 1 0 KKAFRL CC(C)Cc1cc(-c2ccc(-c3ccc(CCC(=O)[O-])cc3CC(C)C)cc2C(C)C)ccc1OCC(=O)[O-] ZINC000028112371 561903210 /nfs/dbraw/zinc/90/32/10/561903210.db2.gz BKSQCQXBTKYXJE-UHFFFAOYSA-N -2 0 530.705 8.022 1 0 KKAFRL O=C([O-])c1c(-c2ccccc2)c2cc([N-]S(=O)(=O)c3cccc4cccnc43)ccc2n1Cc1ccccc1 ZINC000028462890 561925636 /nfs/dbraw/zinc/92/56/36/561925636.db2.gz NMSAPZLJMJQVPE-UHFFFAOYSA-N -2 0 533.609 6.404 1 0 KKAFRL CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H]1C[C@H](Oc2ccccc2-c2ccc(C(=O)[O-])cc2)C[C@H]1C(=O)CC1(C(=O)[O-])CC1)C(C)C)C1CCCCC1 ZINC000028476740 561928275 /nfs/dbraw/zinc/92/82/75/561928275.db2.gz MADGTPADOJMWER-KTZLVMFXSA-N -2 0 688.818 5.444 1 0 KKAFRL CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1cc2nc[nH]c2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000028528700 561933215 /nfs/dbraw/zinc/93/32/15/561933215.db2.gz RJPMVMGVJOCYOZ-FGLZHOHTSA-N -2 0 677.758 5.228 1 0 KKAFRL O=C([O-])COc1c(Br)c(-c2cccc(OCC3CCN(C(=O)Nc4ccccc4)CC3)c2)sc1C(=O)[O-] ZINC000028711551 561952008 /nfs/dbraw/zinc/95/20/08/561952008.db2.gz KRAQZFMYUGLVBC-UHFFFAOYSA-N -2 0 589.464 5.662 1 0 KKAFRL Cc1ccccc1NC(=O)N1CCC(CNc2cccc(-c3sc(C(=O)[O-])c(OCC(=O)[O-])c3Br)c2)CC1 ZINC000028711566 561952042 /nfs/dbraw/zinc/95/20/42/561952042.db2.gz TUOKAOKHDHDMSS-UHFFFAOYSA-N -2 0 602.507 6.004 1 0 KKAFRL O=C([O-])COc1c(Br)c(-c2cccc(NCC3CCN(C(=O)Nc4ccccc4)CC3)c2)sc1C(=O)[O-] ZINC000028711550 561952049 /nfs/dbraw/zinc/95/20/49/561952049.db2.gz XOCXBGXAVDCTED-UHFFFAOYSA-N -2 0 588.480 5.695 1 0 KKAFRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000028713629 561954080 /nfs/dbraw/zinc/95/40/80/561954080.db2.gz QVKCXSRCWMHCGG-GPOJBZKASA-N -2 0 536.775 6.917 1 0 KKAFRL O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028762039 561958275 /nfs/dbraw/zinc/95/82/75/561958275.db2.gz LWMCPEHFZMNVIG-DCMFLLSESA-N -2 0 628.662 5.423 1 0 KKAFRL O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028762048 561958278 /nfs/dbraw/zinc/95/82/78/561958278.db2.gz LWMCPEHFZMNVIG-OWHBQTKESA-N -2 0 628.662 5.423 1 0 KKAFRL CC(C)C[C@H](NC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)[O-])c(Oc2cccc3ccccc32)c1)C(=O)[O-] ZINC000028769205 561960717 /nfs/dbraw/zinc/96/07/17/561960717.db2.gz GAJYHMZKQAELNJ-ZEQRLZLVSA-N -2 0 534.609 5.090 1 0 KKAFRL O=C(Nc1cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)c1)c1cccnc1 ZINC000029050042 561994159 /nfs/dbraw/zinc/99/41/59/561994159.db2.gz HUMARKGMJCIGOI-UHFFFAOYSA-N -2 0 696.719 5.638 1 0 KKAFRL C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCCCO[P@](=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000029130425 562002584 /nfs/dbraw/zinc/00/25/84/562002584.db2.gz FDBBEFOZFPXBBW-FKNCVZGTSA-N -3 0 643.670 5.562 1 0 KKAFRL O=C([O-])C[C@@H](/C=C\Cc1ccc(OCCCCOc2ccccc2)cc1)Sc1ccc(C(=O)[O-])cc1 ZINC000029319306 562012912 /nfs/dbraw/zinc/01/29/12/562012912.db2.gz HUASUSJNYPHLQH-BPGQXAFDSA-N -2 0 506.620 6.357 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2ccccc2OCCOc2ccc(/C(=C\CCCCC(=O)[O-])c3cccnc3)cc2)O[C@@H]1c1ccccc1O ZINC000029393575 562018013 /nfs/dbraw/zinc/01/80/13/562018013.db2.gz AZDWXPDAJCKMPK-OLQAHIRJSA-N -2 0 707.820 8.536 1 0 KKAFRL O=C([O-])CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)C[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000029463654 562023521 /nfs/dbraw/zinc/02/35/21/562023521.db2.gz DWDVHKYYBWXMSS-CONSDPRKSA-N -2 0 535.640 6.104 1 0 KKAFRL O=C([O-])CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000029463642 562023540 /nfs/dbraw/zinc/02/35/40/562023540.db2.gz DWDVHKYYBWXMSS-FIRIVFDPSA-N -2 0 535.640 6.104 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@@](C)([C@]3(C)CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC(=O)[O-])C(=O)[C@H]2C1 ZINC000029545951 562029825 /nfs/dbraw/zinc/02/98/25/562029825.db2.gz VCPIQADWIMDUHB-KMKZRNJMSA-N -2 0 502.692 6.156 1 0 KKAFRL CC(C)(CC(=O)[O-])CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C ZINC000029553145 562031409 /nfs/dbraw/zinc/03/14/09/562031409.db2.gz RRSVWLBREHQZBN-GRINPZMJSA-N -2 0 598.865 8.676 1 0 KKAFRL C[C@@H](NC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1 ZINC000029568433 562034928 /nfs/dbraw/zinc/03/49/28/562034928.db2.gz NBRLADMQSZWKGO-BSLALVQMSA-N -2 0 546.422 6.196 1 0 KKAFRL O=C([O-])c1ccc(CN(C(=O)c2cc(Cl)cc(Cl)c2)c2ncc(C([O-])(C(F)(F)F)C(F)(F)F)s2)cc1 ZINC000036184784 562050439 /nfs/dbraw/zinc/05/04/39/562050439.db2.gz QAWWDKODHQYNBE-UHFFFAOYSA-N -2 0 573.298 6.307 1 0 KKAFRL CC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](OS(=O)(=O)[O-])[C@@]4(C)COS(=O)(=O)[O-] ZINC000042805359 562089199 /nfs/dbraw/zinc/08/91/99/562089199.db2.gz PUDVSKBDQKPJFV-PAEBMLBLSA-N -2 0 618.855 6.054 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000042805676 562089292 /nfs/dbraw/zinc/08/92/92/562089292.db2.gz XJBAFGLYCZZECZ-HZGSLRQESA-N -2 0 604.828 8.797 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000043531560 562649069 /nfs/dbraw/zinc/64/90/69/562649069.db2.gz ZLVQQEYNCCJVLQ-YODDTQQBSA-N -2 0 556.784 7.649 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000043531566 562649071 /nfs/dbraw/zinc/64/90/71/562649071.db2.gz ZLVQQEYNCCJVLQ-SQUKDTIISA-N -2 0 556.784 7.649 1 0 KKAFRL O=c1cc(-c2ccc(OCCOc3ccc(-c4cc(=O)c5c(O)cc([O-])cc5o4)cc3)cc2)oc2cc([O-])cc(O)c12 ZINC000043543874 562649512 /nfs/dbraw/zinc/64/95/12/562649512.db2.gz BWPXDDQRVXTWAJ-UHFFFAOYSA-N -2 0 566.518 5.514 1 0 KKAFRL CC(C)(CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C)C(=O)[O-] ZINC000044350628 562654316 /nfs/dbraw/zinc/65/43/16/562654316.db2.gz CILDPQKNQAUATK-GTOOHUNUSA-N -2 0 584.838 8.285 1 0 KKAFRL O=C([O-])c1ccc(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)[O-] ZINC000045384964 562662326 /nfs/dbraw/zinc/66/23/26/562662326.db2.gz VIHMKZHUYVHHAN-LJAQVGFWSA-N -2 0 521.569 6.595 1 0 KKAFRL C[C@H](CC[C@@H](C)C(C)(C)C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])C[C@]4(C)[C@@]3(C)CC[C@]12C ZINC000049649356 562667873 /nfs/dbraw/zinc/66/78/73/562667873.db2.gz CNQBHNPFQACBNN-GSLMKIDGSA-N -3 0 702.951 5.918 1 0 KKAFRL O=C([O-])c1cc(C(=O)[O-])c(C(=O)N(Cc2ccc(-c3ccccc3Cl)cc2)[C@H]2CCCc3ccccc32)cc1C(=O)[O-] ZINC000049757511 562676079 /nfs/dbraw/zinc/67/60/79/562676079.db2.gz FRVLEGQURZGIEX-LJAQVGFWSA-N -3 0 584.024 6.822 1 0 KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3cccc(F)c3)c2)c1CCC(=O)[O-] ZINC000049777818 562680564 /nfs/dbraw/zinc/68/05/64/562680564.db2.gz MMQNTSKAYCJEQT-UHFFFAOYSA-N -2 0 599.699 7.997 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C[C@H](OC(=O)CCC(=O)[O-])C[C@]43C)[C@@H]2C1 ZINC000049780865 562682405 /nfs/dbraw/zinc/68/24/05/562682405.db2.gz IAVOVOKPBCNOMZ-PZSTVSEXSA-N -2 0 556.784 7.649 1 0 KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)c1CCC(=O)[O-] ZINC000049785952 562684200 /nfs/dbraw/zinc/68/42/00/562684200.db2.gz SIBQNRZKNGZZPW-UHFFFAOYSA-N -2 0 616.701 8.742 1 0 KKAFRL O=C([O-])c1cccc(NC(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(C(=O)Nc6cccc(C(=O)[O-])c6)cc5c4)cc3c2)c1 ZINC000049841437 562688365 /nfs/dbraw/zinc/68/83/65/562688365.db2.gz MLVQSPVDWLETLS-UHFFFAOYSA-N -2 0 638.636 7.538 1 0 KKAFRL COCCO[C@H](C)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5[C@@H](C)OCCOC)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C ZINC000049841631 562688543 /nfs/dbraw/zinc/68/85/43/562688543.db2.gz JWUQJYSXLSHMTF-CLJLJLNGSA-N -2 0 714.860 7.586 1 0 KKAFRL CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000049850799 562688742 /nfs/dbraw/zinc/68/87/42/562688742.db2.gz WBHAMVHLRVKJRH-VZAWWNCJSA-N -3 0 674.897 5.138 1 0 in-vitro KKAFRL O=C([O-])CN1c2ccc(I)cc2C(=O)N([C@H](C(=O)[O-])c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)C1=O ZINC000049938196 562695087 /nfs/dbraw/zinc/69/50/87/562695087.db2.gz NGQMFSXASTVFRU-VXKWHMMOSA-N -2 0 639.229 5.039 1 0 KKAFRL O=C([O-])CCCCC(=O)N1C[C@H](C(=O)[O-])Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000059624972 562702066 /nfs/dbraw/zinc/70/20/66/562702066.db2.gz GDNFOLXYEODGCP-HHHXNRCGSA-N -2 0 574.630 5.164 1 0 KKAFRL COc1cc(C)cc2c1C(=O)c1c(O)cc([O-])c(Cl)c1[C@H]2[C@H]1c2cc(C)cc(OC)c2C(=O)c2c(O)cc([O-])c(Cl)c21 ZINC000066102002 562711411 /nfs/dbraw/zinc/71/14/11/562711411.db2.gz QAZZAQNQJFRMEL-DNQXCXABSA-N -2 0 607.442 6.503 1 0 KKAFRL C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](C)[C@H](C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000071315940 562717781 /nfs/dbraw/zinc/71/77/81/562717781.db2.gz VQXOENUGRZAGGX-RZMSXHBVSA-N -2 0 504.708 6.415 1 0 KKAFRL O=C([O-])C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)[O-])cc3)c(C(=O)Nc3ccc(Oc4ccc(F)cc4)cc3)c2)cc1 ZINC000072170250 562730320 /nfs/dbraw/zinc/73/03/20/562730320.db2.gz ZXXMJPSRTXFNSH-UHFFFAOYSA-N -2 0 663.610 6.563 1 0 KKAFRL C/C(=C\Cc1c(C)c(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-])CCC[C@H](C)CCC[C@@H](C)CCCC(C)C ZINC000072266937 562733021 /nfs/dbraw/zinc/73/30/21/562733021.db2.gz GWPPODHQIFSQLZ-UDCSOKOMSA-N -4 0 612.681 9.019 1 0 in-man KKAFRL CCCCNC(=O)c1ccc(Cc2ccc(CC(=O)[O-])cc2OC)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073199155 562735980 /nfs/dbraw/zinc/73/59/80/562735980.db2.gz SEFUUBHRADLDJQ-UHFFFAOYSA-N -2 0 579.502 5.551 1 0 KKAFRL CC(C)CC(=O)c1c([O-])c(C(=O)CC(C)C)c(O)c(C(C)c2c(O)c(C(=O)CC(C)C)c([O-])c(C(=O)CC(C)C)c2O)c1[O-] ZINC000073311634 562737849 /nfs/dbraw/zinc/73/78/49/562737849.db2.gz UMBFPPCMJARPMI-UHFFFAOYSA-N -3 0 614.732 6.987 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])nc2)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000082155090 562740447 /nfs/dbraw/zinc/74/04/47/562740447.db2.gz RSCMJNRGRJPGKI-UHFFFAOYSA-N -2 0 552.436 5.139 1 0 KKAFRL O=C([O-])CCC/C=C/[C@H](c1ccccc1)c1c(O)c([C@@H](/C=C/c2ccccc2)CCCC(=O)[O-])c(O)c2c1O[C@H](c1ccccc1)CC2=O ZINC000082164677 562741197 /nfs/dbraw/zinc/74/11/97/562741197.db2.gz HAZLNOUWLROAAU-OLCCTNFOSA-N -2 0 660.763 8.799 1 0 in-vitro KKAFRL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc3cc(F)c(C(F)(F)P(=O)([O-])[O-])cc3c2)cc1 ZINC000082164765 562741270 /nfs/dbraw/zinc/74/12/70/562741270.db2.gz SSOMGKXRFNKWLO-UHFFFAOYSA-N -3 0 693.618 5.579 1 0 KKAFRL CCOP(=O)(OCC)[C@@H](Nc1ccc(C(=O)[O-])cc1)c1ccc([C@H](Nc2ccc(C(=O)[O-])cc2)P(=O)(OCC)OCC)cc1 ZINC000082170590 562741512 /nfs/dbraw/zinc/74/15/12/562741512.db2.gz VUZJCUFHVIDLGZ-VSGBNLITSA-N -2 0 648.586 7.837 1 0 KKAFRL C[C@@H]1CC[C@]2(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000084614719 562744404 /nfs/dbraw/zinc/74/44/04/562744404.db2.gz WEQHWRQPMPDHSG-XVAATTCTSA-N -2 0 571.799 6.049 1 0 KKAFRL Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc2c1OP(=O)([O-])[O-] ZINC000084758220 562752574 /nfs/dbraw/zinc/75/25/74/562752574.db2.gz YLQIRMWKUNCZDO-UHFFFAOYSA-N -2 0 523.831 6.825 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C[C@@H]1CC(c2ccc(C(F)(F)F)cc2)=NO1)C[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000095536837 562754200 /nfs/dbraw/zinc/75/42/00/562754200.db2.gz QNKOPOVZWSEPHB-GZOZMHRXSA-N -2 0 804.759 7.264 1 0 KKAFRL O=C(Nc1cccc2cc(S(=O)(=O)[O-])ccc21)c1cc(NC(=O)c2cnc3ccccc3n2)cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)c1 ZINC000095539500 562755085 /nfs/dbraw/zinc/75/50/85/562755085.db2.gz IKEDAJYOINZSNN-UHFFFAOYSA-N -2 0 747.767 6.187 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095542913 562756941 /nfs/dbraw/zinc/75/69/41/562756941.db2.gz GPFZIRCLBKRQSX-RZSJVKAFSA-N -2 0 769.870 6.744 1 0 KKAFRL COc1ccc(C[C@@H](NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1 ZINC000095611541 562785081 /nfs/dbraw/zinc/78/50/81/562785081.db2.gz AVKLNDGGPQGOGK-IHKCIDERSA-N -2 0 781.906 6.614 1 0 KKAFRL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccccc3C(F)(F)F)c1)C1CC1)CCCCCC2 ZINC000101169192 562809595 /nfs/dbraw/zinc/80/95/95/562809595.db2.gz QOQHQOWCJPWZGO-XMMPIXPASA-N -2 0 547.595 6.366 1 0 KKAFRL O=c1cc(C(CC2CC2)CC2CC2)oc([O-])c1[C@@H](c1cccc(NS(=O)(=O)c2ccccc2)c1)C1CC1 ZINC000101258656 562810072 /nfs/dbraw/zinc/81/00/72/562810072.db2.gz VFFLYJLYWKMAOD-MUUNZHRXSA-N -2 0 519.663 6.372 1 0 KKAFRL CCCC[C@@]1(OCSC)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-] ZINC000101277475 562810191 /nfs/dbraw/zinc/81/01/91/562810191.db2.gz IMGPRJUHDGLGKL-GUAVJJNGSA-N -2 0 620.849 7.060 1 0 KKAFRL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc(Cl)cc3Cl)c1)C1CC1)CCCCCC2 ZINC000102226225 562812961 /nfs/dbraw/zinc/81/29/61/562812961.db2.gz NNNRJAWTWJSDSJ-DEOSSOPVSA-N -2 0 548.488 6.654 1 0 KKAFRL CCCCc1nnc(SCc2ccc(C(=O)[O-])cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[nH]n2)cc1 ZINC000103214484 562816923 /nfs/dbraw/zinc/81/69/23/562816923.db2.gz HKVGIAXIVBZAIL-UHFFFAOYSA-N -2 0 568.663 5.092 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccccc6C(=O)[O-])[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000103241830 562819608 /nfs/dbraw/zinc/81/96/08/562819608.db2.gz OTYOTENAQDABHH-CGSSGSNZSA-N -2 0 620.827 7.767 1 0 KKAFRL O=c1oc2ccccc2c([O-])c1C(c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)c1c([O-])c2ccccc2oc1=O ZINC000103276598 562823245 /nfs/dbraw/zinc/82/32/45/562823245.db2.gz XLKMWMAMUXPHHE-UHFFFAOYSA-N -2 0 624.645 7.649 1 0 KKAFRL O=C([O-])c1cc(-c2ccc(CNC(=O)c3ccc(-c4ccc(C(=O)[O-])o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 ZINC000103283941 562823708 /nfs/dbraw/zinc/82/37/08/562823708.db2.gz KMDVWGXHTUXJOW-UHFFFAOYSA-N -2 0 610.837 7.086 1 0 in-vitro KKAFRL CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118919794 562830885 /nfs/dbraw/zinc/83/08/85/562830885.db2.gz PDKDQFIBJJYVDY-NAECTSBVSA-N -2 0 580.806 5.064 1 0 KKAFRL O=C([O-])CCCc1cn(CC(=O)[O-])c2c1cccc2/C=C/c1ccc(OCCCCc2ccccc2)cc1 ZINC000146859626 562838832 /nfs/dbraw/zinc/83/88/32/562838832.db2.gz JITXEOCUBFNDSU-OBGWFSINSA-N -2 0 511.618 6.705 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](C=C(c5cccc(S(=O)(=O)[O-])c5)c5cccc(S(=O)(=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150519312 562843475 /nfs/dbraw/zinc/84/34/75/562843475.db2.gz AHNNAQSBYDOXDX-PJFQMWQSSA-N -2 0 711.043 10.349 1 0 KKAFRL C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](C=C(c5cccc6cc(S(=O)(=O)[O-])ccc65)c5cccc6cc(S(=O)(=O)[O-])ccc65)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000150519434 562843477 /nfs/dbraw/zinc/84/34/77/562843477.db2.gz DXJNAPCAKMPMMA-ODRUGNNHSA-N -2 0 714.946 8.938 1 0 KKAFRL C[C@H](CCC=C(c1cc(Cl)c(O)c(C(=O)[O-])c1)c1cc(Cl)c(O)c(C(=O)[O-])c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150522656 562843532 /nfs/dbraw/zinc/84/35/32/562843532.db2.gz DZYBUBMYCKMAMW-KNSTUQFRSA-N -2 0 719.693 10.943 1 0 KKAFRL CC(C)c1cc(SC(C)(C)Sc2cc(-c3ccc(F)cc3)c(OC[C@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c2)cc(-c2ccc(F)cc2)c1OC[C@H](O)C[C@@H](O)CC(=O)[O-] ZINC000150537175 562843976 /nfs/dbraw/zinc/84/39/76/562843976.db2.gz LTNUGPYCJBEGLM-YFRBGRBWSA-N -2 0 857.047 9.097 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[N-]S(=O)(=O)c3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[N-]S(=O)(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000150593109 562846380 /nfs/dbraw/zinc/84/63/80/562846380.db2.gz QTSPASFAYNABHF-ZVAGFZNZSA-N -2 0 779.078 8.777 1 0 KKAFRL COc1ccc(C(c2c([O-])c3cc(Cl)ccc3oc2=O)c2c([O-])c3cc(Cl)ccc3oc2=O)cc1O ZINC000169341251 562860784 /nfs/dbraw/zinc/86/07/84/562860784.db2.gz XKRBZJIEZLKCKM-UHFFFAOYSA-N -2 0 527.312 5.512 1 0 KKAFRL O=C([O-])c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)[O-])c6)c5c4)cc32)c1 ZINC000169354104 562863624 /nfs/dbraw/zinc/86/36/24/562863624.db2.gz UEQWIMPZGIECAK-UHFFFAOYSA-N -2 0 500.554 6.756 1 0 KKAFRL Cc1cc([O-])c(C(=O)c2cc(Cl)c(Cl)n2-c2c(Cl)c(Cl)[nH]c2C(=O)c2cc(Cl)c(C)cc2[O-])cc1Cl ZINC000224940368 562880680 /nfs/dbraw/zinc/88/06/80/562880680.db2.gz DXQMKKKMSDQUKC-UHFFFAOYSA-N -2 0 607.104 8.216 1 0 KKAFRL C[C@]1(CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)[N-]c2ccccn2)C2CC2)C1=O ZINC000299831372 562885558 /nfs/dbraw/zinc/88/55/58/562885558.db2.gz IOERNUZYYASLES-MFTQKCFDSA-N -2 0 616.567 6.147 1 0 KKAFRL C[C@@](CSC[C@](C)(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1)(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1 ZINC000299839580 562888209 /nfs/dbraw/zinc/88/82/09/562888209.db2.gz SOPGAHAYYKJJGQ-HEVIKAOCSA-N -2 0 566.675 6.267 1 0 KKAFRL C[C@@H](C(=O)[O-])N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)Oc2c([N-]S(=O)(=O)c3ccc(F)cc3)cccc2C1=O ZINC000299841038 562888735 /nfs/dbraw/zinc/88/87/35/562888735.db2.gz XMYJUZZHKNADLY-FUMQJTLXSA-N -2 0 666.650 5.122 1 0 KKAFRL O=C([O-])c1cc(-c2ccc(CNC(=S)c3ccc(-c4nc(=O)o[n-]4)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 ZINC000299855108 562891627 /nfs/dbraw/zinc/89/16/27/562891627.db2.gz BAJQHGNGPIEVOW-UHFFFAOYSA-N -2 0 566.426 5.353 1 0 KKAFRL O=C([O-])c1sc(-c2ccc(-c3ccc(CO)cc3)cc2)cc1NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000299857004 562892054 /nfs/dbraw/zinc/89/20/54/562892054.db2.gz DMGQGBRBUVQOFT-QHCPKHFHSA-N -2 0 516.575 5.090 1 0 KKAFRL O=C([O-])Cn1cc(-c2cc([O-])c(C(=O)c3cc(Cl)c(Cl)n3-c3c(Cl)c(Cl)[nH]c3C(=O)c3cc(Cl)c(-c4cn(CC(=O)[O-])nn4)cc3[O-])cc2Cl)nn1 ZINC000299865885 562894557 /nfs/dbraw/zinc/89/45/57/562894557.db2.gz OFZIQAFNLLRIES-UHFFFAOYSA-N -4 0 829.224 6.285 1 0 KKAFRL O=C([O-])CCCOc1nc2cccc(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)c2nc1C(=O)[O-] ZINC000299870587 562895532 /nfs/dbraw/zinc/89/55/32/562895532.db2.gz WNCBAUIHJHOYFZ-DTQAZKPQSA-N -2 0 542.588 5.980 1 0 KKAFRL Cc1c(CCCC(=O)[O-])c2cccc(/C=C/c3ccc(OCCCCc4ccccc4)cc3)c2n1CC(=O)[O-] ZINC000473248579 562905067 /nfs/dbraw/zinc/90/50/67/562905067.db2.gz OSDCTRXECXZIED-KNTRCKAVSA-N -2 0 525.645 7.014 1 0 KKAFRL Cc1c(CCCC(=O)[O-])c2cccc(/C=C/c3ccc(OCCCCc4cc(F)c(F)c(F)c4F)cc3)c2n1CC(=O)[O-] ZINC000473248660 562905072 /nfs/dbraw/zinc/90/50/72/562905072.db2.gz PRANAEDSHHQYBK-SDNWHVSQSA-N -2 0 597.605 7.570 1 0 KKAFRL O=C([O-])CCCc1cn(CC(=O)[O-])c2c1cccc2/C=C/c1ccc(OCCCCc2c(F)ccc(F)c2F)cc1 ZINC000473249323 562905099 /nfs/dbraw/zinc/90/50/99/562905099.db2.gz UKCJWCGWHOCIIK-JLHYYAGUSA-N -2 0 565.588 7.123 1 0 KKAFRL 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@@](C)(COS(=O)(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000040164454 571756199 /nfs/dbraw/zinc/75/61/99/571756199.db2.gz XBZYWSMVVKYHQN-MYPRUECHSA-N -2 0 552.774 6.033 1 0 endogenous,in-man KKAFRL C[C@@]1(C(=O)[O-])CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@H]5CC[C@@]43C)[C@@H]2C1 ZINC000100777886 571826133 /nfs/dbraw/zinc/82/61/33/571826133.db2.gz CLXOLTFMHAXJST-IQUBNGATSA-N -2 0 502.692 5.271 1 0 endogenous,in-man KKAFRL O=[P@@]([O-])(O)[C@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000013444333 561712981 /nfs/dbraw/zinc/71/29/81/561712981.db2.gz HIILOVHYWAEGDS-RRPNLBNLSA-N -2 0 513.538 5.030 1 0 KKAFRL O=C([O-])c1cccc(S(=O)(=O)Nc2cccc([C@H](c3c(=O)oc4c(c3[O-])CCCCCC4)C3CC3)c2)c1 ZINC000013761639 561727809 /nfs/dbraw/zinc/72/78/09/561727809.db2.gz AOYXHSKLMZDHPN-XMMPIXPASA-N -2 0 523.607 5.045 1 0 KKAFRL CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C(C(=O)[O-])=C(C(=O)[O-])N1Cc1ccc(Cl)cc1 ZINC000013553500 561718450 /nfs/dbraw/zinc/71/84/50/561718450.db2.gz HLZIBEFSFJTJJG-FQEVSTJZSA-N -2 0 504.366 5.242 1 0 KKAFRL O=C([O-])c1cc(NC(=O)c2nc(-c3ccccc3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000013674673 561723926 /nfs/dbraw/zinc/72/39/26/561723926.db2.gz ULSWNESUCRKNDC-UHFFFAOYSA-N -2 0 513.594 5.874 1 0 KKAFRL COc1ccc(CCCCOc2ccc(CSCc3cccc(C(=O)[O-])c3)nc2/C=C/C(=O)[O-])cc1 ZINC000013738744 561725797 /nfs/dbraw/zinc/72/57/97/561725797.db2.gz NZOMGQLHRLMLHL-FYWRMAATSA-N -2 0 507.608 5.721 1 0 KKAFRL COc1ccc(CCCCOc2ccc(CSCc3cccc(C(=O)[O-])c3)nc2CCC(=O)[O-])cc1 ZINC000013738746 561725834 /nfs/dbraw/zinc/72/58/34/561725834.db2.gz MKLUISASNGYFMO-UHFFFAOYSA-N -2 0 509.624 5.641 1 0 KKAFRL CC[C@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc([N-]S(=O)(=O)c3cccnc3)c2)C2CC2)c(=O)o1 ZINC000014943357 561741463 /nfs/dbraw/zinc/74/14/63/561741463.db2.gz AQMCGYBGJJWMDS-LYZGTLIUSA-N -2 0 530.646 5.819 1 0 KKAFRL CC1(C)CC(Nc2ccc(-c3sc(C(=O)[O-])c(OCC(=O)[O-])c3Br)cc2)CC(C)(C)C1 ZINC000014955160 561747223 /nfs/dbraw/zinc/74/72/23/561747223.db2.gz CIJWJTCAZDLUFG-UHFFFAOYSA-N -2 0 510.450 6.356 1 0 KKAFRL C[C@@H](NC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1 ZINC000026149951 561767574 /nfs/dbraw/zinc/76/75/74/561767574.db2.gz NBRLADMQSZWKGO-BUVFEPMLSA-N -2 0 546.422 6.196 1 0 KKAFRL O=C(OCc1ccccc1)[C@](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)(c1ccccc1)n1nnc2ccccc21 ZINC000025993391 561764804 /nfs/dbraw/zinc/76/48/04/561764804.db2.gz QAWXEOBACQVHDL-NDEPHWFRSA-N -2 0 563.497 5.388 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(/C=C/C[C@](Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025992369 561764817 /nfs/dbraw/zinc/76/48/17/561764817.db2.gz IQWGAAHPACZIDQ-HDJDAXJMSA-N -4 0 675.512 6.975 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(C[C@](Cc2ccc(OCc3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025997496 561765224 /nfs/dbraw/zinc/76/52/24/561765224.db2.gz QYFIFOCIAJOQNA-UMSFTDKQSA-N -2 0 625.612 7.466 1 0 KKAFRL O=C(N[C@@H](C(=O)NCc1ccccc1)c1ccc(Oc2ccccc2)cc1)c1ccc(C(F)(F)P(=O)([O-])[O-])cc1 ZINC000026487817 561792795 /nfs/dbraw/zinc/79/27/95/561792795.db2.gz MQCLSZSXZMDMHS-AREMUKBSSA-N -2 0 566.497 5.493 1 0 KKAFRL CCCc1nc(CN(CC(=O)[O-])C(=O)C(c2ccccc2)c2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026375688 561781757 /nfs/dbraw/zinc/78/17/57/561781757.db2.gz NUUOSLMHRZRUTN-UHFFFAOYSA-N -2 0 669.742 5.675 1 0 KKAFRL O=C([O-])[C@H](Cc1cc(I)c([O-])c(I)c1)c1ccc2ccccc2c1 ZINC000026502912 561795868 /nfs/dbraw/zinc/79/58/68/561795868.db2.gz XKFVNVJOVGLBEF-OAHLLOKOSA-N -2 0 544.126 5.166 1 0 KKAFRL O=C(CCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[O-])c2ccccc12)Nc1ccc(S(=O)(=O)[O-])c2ccccc12 ZINC000026509188 561796888 /nfs/dbraw/zinc/79/68/88/561796888.db2.gz VANJRMQKHMIVSB-UHFFFAOYSA-N -2 0 640.780 6.965 1 0 KKAFRL O=C([O-])c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2cccs2)nn1CC1CCC(C(=O)[O-])CC1 ZINC000026575873 561799551 /nfs/dbraw/zinc/79/95/51/561799551.db2.gz KSIHPRUDZJTSSQ-UHFFFAOYSA-N -2 0 502.976 5.174 1 0 KKAFRL CCc1c(-c2ccccc2)nc(C(C)C)c(CC[P@](=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1 ZINC000026673467 561813097 /nfs/dbraw/zinc/81/30/97/561813097.db2.gz ZYTQEZWBCZOJRZ-JOCHJYFZSA-N -2 0 513.546 5.889 1 0 KKAFRL CCCc1c(OCCCCCCc2cccc(OCCCCCCC(=O)[O-])c2CCC(=O)[O-])ccc2c1OCCC2=O ZINC000026729860 561816615 /nfs/dbraw/zinc/81/66/15/561816615.db2.gz HBVXNWZGFZTHDZ-UHFFFAOYSA-N -2 0 582.734 7.217 1 0 KKAFRL O=C1N(Cc2ccc3[n-]c(=S)oc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[n-]c(=S)oc2c1 ZINC000026733321 561816985 /nfs/dbraw/zinc/81/69/85/561816985.db2.gz RKICKWYPQGDWQU-CKROWEISSA-N -2 0 652.798 6.676 1 0 KKAFRL O=S(=O)([O-])c1ccc2c(cccc2C(=CCCc2ccc3ccccc3c2)c2cccc3cc(S(=O)(=O)[O-])ccc32)c1 ZINC000026815532 561820155 /nfs/dbraw/zinc/82/01/55/561820155.db2.gz IIAHZDUMDJZBMU-UHFFFAOYSA-N -2 0 594.710 7.704 1 0 KKAFRL C[C@H](NC(=O)Nc1cccc2cc(OP(=O)([O-])[O-])ccc21)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000026821192 561821131 /nfs/dbraw/zinc/82/11/31/561821131.db2.gz YRITZLMTZJCFBV-LBPRGKRZSA-N -2 0 537.296 5.475 1 0 KKAFRL C[C@H](CC(=O)[O-])CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C ZINC000026835139 561824060 /nfs/dbraw/zinc/82/40/60/561824060.db2.gz IPVYWMQONRPDMX-HNASEMECSA-N -2 0 584.838 8.285 1 0 KKAFRL CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C(C(=O)[O-])=C(C(=O)[O-])N1Cc1ccc(Cl)cc1Cl ZINC000027080124 561834874 /nfs/dbraw/zinc/83/48/74/561834874.db2.gz NDCUKUXRBNKEMK-FQEVSTJZSA-N -2 0 538.811 5.895 1 0 KKAFRL COc1cccc([N-]S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)[N-]c4cccc(OC)c4)s3)s2)c1 ZINC000027405914 561855427 /nfs/dbraw/zinc/85/54/27/561855427.db2.gz HJRPEMYBZNWMFB-UHFFFAOYSA-N -2 0 536.678 5.095 1 0 KKAFRL C[C@@H](NC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000027433090 561859562 /nfs/dbraw/zinc/85/95/62/561859562.db2.gz ZSBILCJGARFODW-BOKXWHMHSA-N -2 0 675.782 5.382 1 0 KKAFRL CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(CCCCC(=O)[O-])c1CCC(=O)[O-] ZINC000027440531 561860713 /nfs/dbraw/zinc/86/07/13/561860713.db2.gz AIYYFWYBUOYGKI-UHFFFAOYSA-N -2 0 538.612 6.423 1 0 KKAFRL O=C([O-])CCCCCN(CCCC1CCCCC1)S(=O)(=O)/C=C/c1ccc(NC(=O)[C@H]2CC=C(C(C(=O)[O-])C(=O)[O-])CC2)cc1 ZINC000027525108 561865913 /nfs/dbraw/zinc/86/59/13/561865913.db2.gz TVJLQUUMWUESAE-YYCIUGOGSA-N -3 0 646.803 5.745 1 0 KKAFRL CC(C)CCCCN(CCCCCC(=O)[O-])S(=O)(=O)/C=C/c1ccc(NC(=O)[C@@H]2CC=C(C(C(=O)[O-])C(=O)[O-])CC2)cc1 ZINC000027548460 561867530 /nfs/dbraw/zinc/86/75/30/561867530.db2.gz WBTQYTFVXBAKPZ-UMHYRIRXSA-N -3 0 620.765 5.211 1 0 KKAFRL CCCSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[n-]2)cc1 ZINC000027564356 561871836 /nfs/dbraw/zinc/87/18/36/561871836.db2.gz JFFOBJGPRWMFLL-UHFFFAOYSA-N -2 0 502.621 6.291 1 0 KKAFRL Cc1cccc(C)c1NC(=O)N1CCC(CNc2cccc(-c3sc(C(=O)[O-])c(OCC(=O)[O-])c3Br)c2)CC1 ZINC000028711567 561952054 /nfs/dbraw/zinc/95/20/54/561952054.db2.gz DGVSSAPOBXDLAY-UHFFFAOYSA-N -2 0 616.534 6.312 1 0 KKAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](CC[P@@](=O)([O-])O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000028756855 561956586 /nfs/dbraw/zinc/95/65/86/561956586.db2.gz LPPZLSXKLZOBLE-IZXXECCLSA-N -2 0 519.619 5.792 1 0 KKAFRL O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028762050 561958303 /nfs/dbraw/zinc/95/83/03/561958303.db2.gz LWMCPEHFZMNVIG-YKILCQELSA-N -2 0 628.662 5.423 1 0 KKAFRL C[C@H]([C@@H](C/C=C/c1ccc2ccccc2c1)c1ccc(Cl)cc1)N(Cc1ccc2ccccc2c1)C(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000029247355 562010890 /nfs/dbraw/zinc/01/08/90/562010890.db2.gz MJKVUARLHSYAFA-PEPFAFEPSA-N -2 0 634.172 8.816 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(C[P@@](=O)([O-])[C@H](Cc2ccccc2)NC(=O)c2ccccc2)CCCC1 ZINC000029390003 562017142 /nfs/dbraw/zinc/01/71/42/562017142.db2.gz YPQATGVTBACMJM-URLMMPGGSA-N -2 0 601.640 5.109 1 0 KKAFRL CC(C)(CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@@H]2C1(C)C)C(=O)[O-] ZINC000029555176 562031935 /nfs/dbraw/zinc/03/19/35/562031935.db2.gz CILDPQKNQAUATK-NVBOPVRFSA-N -2 0 584.838 8.285 1 0 KKAFRL CC[C@H](CS[C@H](CCc1ccccc1C(=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-] ZINC000036268398 562052470 /nfs/dbraw/zinc/05/24/70/562052470.db2.gz RVWMQMVTYOTHNP-ACSYHNTCSA-N -2 0 564.103 7.683 1 0 KKAFRL O=C([O-])c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)[O-])ccc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1 ZINC000036350436 562058204 /nfs/dbraw/zinc/05/82/04/562058204.db2.gz PSSGURHHKDYGHJ-UHFFFAOYSA-N -2 0 581.068 8.504 1 0 KKAFRL O=C([O-])CCN1c2ccc(I)cc2C(=O)N([C@H](C(=O)[O-])c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)C1=O ZINC000038377642 562071502 /nfs/dbraw/zinc/07/15/02/562071502.db2.gz FELRJPIAMHMGEQ-GOTSBHOMSA-N -2 0 653.256 5.429 1 0 KKAFRL O=c1cc(-c2ccc(OCCOCCOc3ccc(-c4cc(=O)c5c(O)cc([O-])cc5o4)cc3)cc2)oc2cc([O-])cc(O)c12 ZINC000043543859 562649467 /nfs/dbraw/zinc/64/94/67/562649467.db2.gz NCPHSGYISUIGHP-UHFFFAOYSA-N -2 0 610.571 5.530 1 0 KKAFRL C[C@]1(c2ccc(OCC(=O)[O-])cc2)c2cc(C(=O)[O-])sc2C(=O)c2c1c1ccccc1n2Cc1ccccc1 ZINC000043649202 562650570 /nfs/dbraw/zinc/65/05/70/562650570.db2.gz YRJMJZROVJCAPF-HKBQPEDESA-N -2 0 537.593 5.811 1 0 KKAFRL CC(C)C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](OS(=O)(=O)[O-])[C@@]4(C)COS(=O)(=O)[O-] ZINC000044281486 562653126 /nfs/dbraw/zinc/65/31/26/562653126.db2.gz RFWHVAYSAVHGRZ-UBMCIHALSA-N -2 0 620.871 5.846 1 0 KKAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)([O-])O[P@](=O)([O-])Cc1ccc(C(=O)c2ccccc2)cc1 ZINC000049694863 562669857 /nfs/dbraw/zinc/66/98/57/562669857.db2.gz DVXZQRARGSIGRL-NKWSUHGFSA-N -2 0 560.564 8.156 1 0 KKAFRL CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C(=O)[O-])[C@]3(C)CC[C@H]2[C@]1(C)C(=O)[O-] ZINC000049780209 562681428 /nfs/dbraw/zinc/68/14/28/562681428.db2.gz DFNMEZDDQABOQT-DBKYOHCFSA-N -2 0 528.730 6.869 1 0 KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)[O-] ZINC000049784265 562683494 /nfs/dbraw/zinc/68/34/94/562683494.db2.gz SRPFDFNVILUDAI-UHFFFAOYSA-N -2 0 630.759 8.254 1 0 in-vitro KKAFRL C[C@H](CC[C@@H](C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000049823277 562687132 /nfs/dbraw/zinc/68/71/32/562687132.db2.gz UYXOPBYFUWYADH-ZHSCTLEHSA-N -3 0 688.924 5.528 1 0 KKAFRL O=C([O-])CN1c2ccc(I)cc2C(=O)N([C@@H](C(=O)[O-])c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)C1=O ZINC000049938199 562695107 /nfs/dbraw/zinc/69/51/07/562695107.db2.gz NGQMFSXASTVFRU-FGZHOGPDSA-N -2 0 639.229 5.039 1 0 KKAFRL CC[C@H](C)C(=O)C1=C([O-])OC2=C([C@H](CC(=O)[O-])c3ccccc3)C(C)(C)[C@H](CCC(C)(C)OC(=O)C(F)(F)F)C[C@@]2(CC=C(C)C)C1=O ZINC000058604304 562700938 /nfs/dbraw/zinc/70/09/38/562700938.db2.gz BMWVMBQWKCPABF-OSOFFKJXSA-N -2 0 676.769 8.536 1 0 KKAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(OC(=O)c3cc(C(=O)[O-])ccc3C(=O)[O-])c(C)c(C)c2O1 ZINC000064448945 562705611 /nfs/dbraw/zinc/70/56/11/562705611.db2.gz PMUIKVROWIISMT-NEDVUTBDSA-N -2 0 616.795 9.511 1 0 KKAFRL C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCCCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000071296486 562717551 /nfs/dbraw/zinc/71/75/51/562717551.db2.gz DGTLJERIOKKBLO-LWJWTEPBSA-N -2 0 504.708 6.703 1 0 KKAFRL C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](C)[C@@H](C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000071315937 562717764 /nfs/dbraw/zinc/71/77/64/562717764.db2.gz VQXOENUGRZAGGX-LQYPNJRWSA-N -2 0 504.708 6.415 1 0 KKAFRL C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)CCC(=O)[O-])[C@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000073221507 562736321 /nfs/dbraw/zinc/73/63/21/562736321.db2.gz NNEIUDKWFXUJKB-IWIZRBBFSA-N -2 0 556.784 7.505 1 0 KKAFRL CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cn2)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000082155088 562740424 /nfs/dbraw/zinc/74/04/24/562740424.db2.gz HZPMUTPHALEEEE-UHFFFAOYSA-N -2 0 552.436 5.139 1 0 KKAFRL O=C([O-])Cc1cc(F)c(Oc2ccc(C(=O)NC3CCC3)cc2[N-]S(=O)(=O)c2ccc(OC(F)(F)F)cc2Cl)cc1F ZINC000082175370 562741662 /nfs/dbraw/zinc/74/16/62/562741662.db2.gz VUCPPLVKXKRPGE-UHFFFAOYSA-N -2 0 634.963 6.019 1 0 KKAFRL O=C(Nc1cccc2cc(S(=O)(=O)[O-])ccc21)c1cc(NS(=O)(=O)c2ccc(F)cc2)cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)c1 ZINC000095535760 562753826 /nfs/dbraw/zinc/75/38/26/562753826.db2.gz QPSHGBZNRQYGPA-UHFFFAOYSA-N -2 0 749.776 5.931 1 0 KKAFRL CO[C@H](CC(C)C)c1ccc2ccc(-c3ccc([C@](Cc4ccc(C(F)(F)P(=O)([O-])[O-])cc4)(c4ccccc4)n4nnc5ccccc54)cc3)c(P(=O)([O-])[O-])c2n1 ZINC000095537348 562754352 /nfs/dbraw/zinc/75/43/52/562754352.db2.gz QMJPTLBHDYKKJF-UMBAWLCISA-N -4 0 812.747 8.445 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCc2cccc3ccccc32)cc(C(=O)[O-])c1 ZINC000095542015 562756434 /nfs/dbraw/zinc/75/64/34/562756434.db2.gz CORWQTZBWVHZCQ-ZEUBEVRASA-N -2 0 743.816 6.742 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCc2cccc3ccccc32)cc(C(=O)[O-])c1 ZINC000095542014 562756469 /nfs/dbraw/zinc/75/64/69/562756469.db2.gz CORWQTZBWVHZCQ-NYURHMAOSA-N -2 0 743.816 6.742 1 0 KKAFRL CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C4CC(C(=O)C1(CC=C(C)C(=O)[O-])OC4(C)C)C(S(=O)(=O)[O-])C2C3=O ZINC000095559799 562762855 /nfs/dbraw/zinc/76/28/55/562762855.db2.gz VYZBIJXUFDJCGJ-LOCQHHKWSA-N -2 0 710.842 6.186 1 0 KKAFRL COc1cc(OCCCNC(=O)COc2cc(F)cc(-c3ccc(C(=O)[O-])cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 ZINC000095596444 562776961 /nfs/dbraw/zinc/77/69/61/562776961.db2.gz XXBJIIDGACBXLZ-UHFFFAOYSA-N -2 0 699.113 5.036 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)OCC(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000095601507 562779626 /nfs/dbraw/zinc/77/96/26/562779626.db2.gz IMNPTHMVVXDOKD-NIWPVQCVSA-N -2 0 614.820 7.193 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095611523 562785102 /nfs/dbraw/zinc/78/51/02/562785102.db2.gz YONVEDXWZPYSCH-PMMCKDCISA-N -2 0 765.907 6.995 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095611567 562785112 /nfs/dbraw/zinc/78/51/12/562785112.db2.gz HKHFMXVEGAGHFJ-RGGYQVCOSA-N -2 0 769.870 6.744 1 0 KKAFRL CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1C[C@H](C(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)[C@@H](C(=O)[O-])[C@]1(CC(=O)[O-])C(=O)[O-] ZINC000095612528 562785607 /nfs/dbraw/zinc/78/56/07/562785607.db2.gz SZUVGFMDDVSKSI-MPNXHEGLSA-N -3 0 750.845 7.331 1 0 KKAFRL O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(S(=O)(=O)[N-]c6cccc(C(=O)[O-])c6O)cc5c4)cc3c2)c1O ZINC000095615941 562787652 /nfs/dbraw/zinc/78/76/52/562787652.db2.gz WMRIUMJAKBVKJY-UHFFFAOYSA-N -4 0 742.744 6.046 1 0 KKAFRL CC(=O)Oc1c(OC(C)=O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3OC(C)=O)c(C(=O)[O-])c(OC(C)=O)c(OC(C)=O)c4C(C)C)c(OC(C)=O)c2c1C(=O)[O-] ZINC000096901505 562797154 /nfs/dbraw/zinc/79/71/54/562797154.db2.gz TYEXFFSUJYYNFL-UHFFFAOYSA-N -2 0 802.782 7.472 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])[C@H](OS(=O)(=O)[O-])C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000096927767 562802707 /nfs/dbraw/zinc/80/27/07/562802707.db2.gz IXBGFFQVHHUEQC-PRIAQAIDSA-N -2 0 552.774 6.032 1 0 KKAFRL O=C([O-])CCCC(=O)N(CCc1ccccc1OCc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1)Cc1ccc(C(=O)[O-])cc1 ZINC000096938323 562804465 /nfs/dbraw/zinc/80/44/65/562804465.db2.gz FDSKSPBWIDULQL-UHFFFAOYSA-N -2 0 657.763 8.036 1 0 KKAFRL CC(=O)Oc1cc2c(cc1Cl)C(c1cc(C(=O)[O-])ccc1C(=O)[O-])c1cc(Cl)c(OC(C)=O)cc1O2 ZINC000101098446 562809214 /nfs/dbraw/zinc/80/92/14/562809214.db2.gz FKTRGHMHAZGASX-UHFFFAOYSA-N -2 0 531.300 5.526 1 0 KKAFRL COc1ccc(C(c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)cc1 ZINC000103012811 562814053 /nfs/dbraw/zinc/81/40/53/562814053.db2.gz QPHUSQGUUNDYTA-UHFFFAOYSA-N -2 0 592.651 6.895 1 0 KKAFRL Cc1ccc(CN(C(=O)Nc2ccc(CCC(=O)[O-])cc2Cc2ccccc2)C(=O)c2ccc(CCC(=O)[O-])c(CC(C)C)c2)cc1 ZINC000103298092 562824799 /nfs/dbraw/zinc/82/47/99/562824799.db2.gz OBHMCYCQVFWKQM-UHFFFAOYSA-N -2 0 634.773 7.693 1 0 KKAFRL O=C(Nc1ccc(C2CCCCC2)cc1)c1nc(-c2cccc3ccccc32)sc1Cc1ccc(OP(=O)([O-])[O-])cc1 ZINC000118369143 562830253 /nfs/dbraw/zinc/83/02/53/562830253.db2.gz KONBXYHYCFRQKA-UHFFFAOYSA-N -2 0 598.661 8.326 1 0 KKAFRL C[C@H]([C@@H](O)[C@@H](O)[C@@H](C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])C[C@]4(C)[C@@]3(C)CC[C@]12C ZINC000118920707 562830929 /nfs/dbraw/zinc/83/09/29/562830929.db2.gz XPDPTCCERLRTIA-KTMXOZODSA-N -2 0 638.886 5.061 1 0 KKAFRL Cc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c[nH]4)c3)cc2F)c1 ZINC000149560054 562842718 /nfs/dbraw/zinc/84/27/18/562842718.db2.gz QNRXPIYCCZQQFJ-QHCPKHFHSA-N -2 0 575.553 5.008 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](C=C(c5cccc6cc(S(=O)(=O)[O-])ccc65)c5cccc6cc(S(=O)(=O)[O-])ccc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150519248 562843460 /nfs/dbraw/zinc/84/34/60/562843460.db2.gz YQMICINKOUDQLL-CQEUYTCQSA-N -2 0 811.163 12.656 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](C=C(c5cccc6cc(S(=O)(=O)[O-])ccc65)c5cccc6cc(S(=O)(=O)[O-])ccc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150519252 562843465 /nfs/dbraw/zinc/84/34/65/562843465.db2.gz YQMICINKOUDQLL-ANEZKTCGSA-N -2 0 811.163 12.656 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](C=C(c5ccc(S(=O)(=O)[O-])cc5)c5ccc(S(=O)(=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150519285 562843481 /nfs/dbraw/zinc/84/34/81/562843481.db2.gz YMBSHGRVBADQHU-PJFQMWQSSA-N -2 0 711.043 10.349 1 0 KKAFRL C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@H](C=C(c4cccc5cc(S(=O)(=O)[O-])ccc54)c4cccc5cc(S(=O)(=O)[O-])ccc54)CC[C@]3(C)[C@H]1CC2 ZINC000150519395 562843487 /nfs/dbraw/zinc/84/34/87/562843487.db2.gz WOLMSEBXGFMHAO-DMHGVEBRSA-N -2 0 698.947 9.967 1 0 KKAFRL CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=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 ZINC000150522648 562843521 /nfs/dbraw/zinc/84/35/21/562843521.db2.gz QMQKZUNDPJSAQO-UQLMUUPQSA-N -2 0 725.794 11.724 1 0 KKAFRL CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=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 ZINC000150522646 562843536 /nfs/dbraw/zinc/84/35/36/562843536.db2.gz QMQKZUNDPJSAQO-BYBFVVQMSA-N -2 0 725.794 11.724 1 0 KKAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C[C@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1)C[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000169300431 562852816 /nfs/dbraw/zinc/85/28/16/562852816.db2.gz SICGILBDGWFFNA-QLSOTNFXSA-N -2 0 812.860 7.912 1 0 KKAFRL CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCC(=O)[O-])C[C@H](C(=O)[O-])[C@H]2C(=O)[O-])CC=C1C ZINC000169320852 562856496 /nfs/dbraw/zinc/85/64/96/562856496.db2.gz GHKZSARBXIREPT-NEBWDOGKSA-N -3 0 544.685 5.501 1 0 KKAFRL CCCc1cc2c(ccc(Oc3ccc(CC(=O)[O-])cc3OC)c2[N-]S(=O)(=O)c2ccc(Cl)cc2Cl)[nH]1 ZINC000169348400 562862186 /nfs/dbraw/zinc/86/21/86/562862186.db2.gz KUEQWQLAGLHEAJ-UHFFFAOYSA-N -2 0 563.459 6.656 1 0 KKAFRL O=C(CC[C@@H](C(=O)[O-])c1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)CC[C@@H](C(=O)[O-])c3ccccc3)s2)s1 ZINC000169697958 562866753 /nfs/dbraw/zinc/86/67/53/562866753.db2.gz FEQPJFSGBWVQND-FGZHOGPDSA-N -2 0 668.823 5.082 1 0 KKAFRL O=C([O-])CCC/C=C/[C@H](c1ccccc1)c1c(O)c2c(c([C@H](/C=C/c3ccccc3)CCCC(=O)[O-])c1O)O[C@@H](c1ccccc1)CC2=O ZINC000195416346 562871840 /nfs/dbraw/zinc/87/18/40/562871840.db2.gz RAGZNEMPFYNJSA-IRUQHHEPSA-N -2 0 660.763 8.799 1 0 in-vitro KKAFRL O=C([O-])CCCCN1C[C@@H](C(=O)[O-])Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000299837887 562887684 /nfs/dbraw/zinc/88/76/84/562887684.db2.gz SLUKVGDEBHNLTK-MHZLTWQESA-N -2 0 546.620 5.248 1 0 KKAFRL C[C@@H](C(=O)[O-])N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc32)Oc2c([N-]S(=O)(=O)c3ccc(F)cc3)cccc2C1=O ZINC000299838798 562887945 /nfs/dbraw/zinc/88/79/45/562887945.db2.gz RDGGAUJCTPSLIS-HNMNOHOESA-N -2 0 648.713 5.256 1 0 KKAFRL Cn1c(Cl)c(Cl)c(-n2c(Cl)c(Cl)cc2C(=O)c2ccccc2[O-])c1C(=O)c1ccccc1[O-] ZINC000299859513 562892760 /nfs/dbraw/zinc/89/27/60/562892760.db2.gz FUVCTKKHFRCPPO-UHFFFAOYSA-N -2 0 524.187 6.303 1 0 KKAFRL CCOC(=O)CSc1ccc(C(=O)c2cc(Cl)c(Cl)n2-c2c(Cl)c(Cl)[nH]c2C(=O)c2ccc(SCC(=O)OCC)cc2[O-])c([O-])c1 ZINC000299869869 562895386 /nfs/dbraw/zinc/89/53/86/562895386.db2.gz VNINVGABACRIOX-UHFFFAOYSA-N -2 0 746.474 7.603 1 0 KKAFRL 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 ZINC000100777804 571825593 /nfs/dbraw/zinc/82/55/93/571825593.db2.gz IDGXIXSKISLYAC-MHRWKRSNSA-N -2 0 502.692 5.269 1 0 endogenous,in-man KKAFRL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2C)c1=O)c1cccc(O)c1 ZINC000013152428 553456939 /nfs/dbraw/zinc/45/69/39/553456939.db2.gz RTZRBGIMGZBUQT-ULJKERAFSA-N -2 0 508.622 5.787 1 0 KKAFRL COc1ccc2c([O-])c([C@H](c3cccc([N-]S(=O)(=O)c4cccc5cccnc54)c3)C3CC3)c(=O)oc2c1 ZINC000003815640 561682921 /nfs/dbraw/zinc/68/29/21/561682921.db2.gz VIWOOVZGEDFUGH-VWLOTQADSA-N -2 0 528.586 5.398 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000003981286 561692538 /nfs/dbraw/zinc/69/25/38/561692538.db2.gz HRJKPMVPBNEMCX-ZERNOYKZSA-N -2 0 623.706 5.009 1 0 KKAFRL O=c1oc2ccccc2c([O-])c1C(c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)c1c([O-])c2ccccc2oc1=O ZINC000005835045 561699084 /nfs/dbraw/zinc/69/90/84/561699084.db2.gz UBUDOCGOSSGTEJ-UHFFFAOYSA-N -2 0 624.645 7.649 1 0 KKAFRL O=C([O-])c1cc(NC(=O)c2nc(-c3ccc4[nH]ccc4c3)[nH]c2CC2CCCCCC2)cc(C(=O)[O-])c1 ZINC000013674682 561723919 /nfs/dbraw/zinc/72/39/19/561723919.db2.gz CUCICFZWPMZWOH-UHFFFAOYSA-N -2 0 500.555 5.720 1 0 KKAFRL CCCCc1nc(C)n(Cc2sccc2C(=O)[O-])c(=O)c1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013744586 561726603 /nfs/dbraw/zinc/72/66/03/561726603.db2.gz XPZSHWMPROTPDC-UHFFFAOYSA-N -2 0 516.619 5.658 1 0 KKAFRL O=C([O-])[C@H](Cc1ccc2c(c1)oc1ccccc12)N[C@H](CCc1cccc2ccccc21)[P@](=O)([O-])O ZINC000013805031 561731322 /nfs/dbraw/zinc/73/13/22/561731322.db2.gz RBOBZHFYMPJNHQ-IGKIAQTJSA-N -2 0 503.491 5.461 1 0 KKAFRL O=P([O-])([O-])C(F)(F)c1ccc(C[C@@](C/C=C/c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000014953991 561746881 /nfs/dbraw/zinc/74/68/81/561746881.db2.gz DZAZPBQYQDQTEN-CQMIANAGSA-N -2 0 545.526 6.748 1 0 KKAFRL CC(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000025971828 561763234 /nfs/dbraw/zinc/76/32/34/561763234.db2.gz UJGHNBDMUOLZJF-AGOCENNXSA-N -2 0 600.881 8.611 1 0 KKAFRL CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H]1CSc2ccccc2N(CCCC2CCCCC2)C1=O ZINC000026253846 561774513 /nfs/dbraw/zinc/77/45/13/561774513.db2.gz RVZHXPNDDJEABB-IZZNHLLZSA-N -2 0 661.758 5.578 1 0 KKAFRL O=C(N[C@H](C(=O)NCc1ccccc1)c1ccc(Oc2ccccc2)cc1)c1ccc(C(F)(F)P(=O)([O-])[O-])cc1 ZINC000026487823 561792728 /nfs/dbraw/zinc/79/27/28/561792728.db2.gz MQCLSZSXZMDMHS-SANMLTNESA-N -2 0 566.497 5.493 1 0 KKAFRL O=C([O-])c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2cccs2)nn1C[C@@H]1CCC[C@H](C(=O)[O-])C1 ZINC000026575491 561799171 /nfs/dbraw/zinc/79/91/71/561799171.db2.gz BJMVDHLIEILKHD-KGLIPLIRSA-N -2 0 502.976 5.174 1 0 KKAFRL O=C([O-])c1cc(Br)ccc1NC(=O)Cc1cccc(C(=O)Nc2ccc(Br)cc2C(=O)[O-])c1 ZINC000026579821 561805217 /nfs/dbraw/zinc/80/52/17/561805217.db2.gz RLLUGLRPWGPLPZ-UHFFFAOYSA-N -2 0 576.197 5.042 1 0 KKAFRL COc1ccccc1CCCCCCOc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1CCC(=O)[O-] ZINC000026718473 561814719 /nfs/dbraw/zinc/81/47/19/561814719.db2.gz WTZWNJVHXSNXGA-UHFFFAOYSA-N -2 0 504.579 5.824 1 0 KKAFRL CC(=O)c1ccc(CCCCCCOc2ccc(C(=O)c3cccc(C(=O)[O-])c3)cc2CCC(=O)[O-])cc1 ZINC000026719715 561814952 /nfs/dbraw/zinc/81/49/52/561814952.db2.gz ZRWMKGLYIQUDHT-UHFFFAOYSA-N -2 0 516.590 6.018 1 0 KKAFRL CC(C)=CCC[C@@H](C)[C@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C(F)(F)P(=O)([O-])[O-])cc1 ZINC000026726711 561815998 /nfs/dbraw/zinc/81/59/98/561815998.db2.gz WFMLLYPKYILQGR-WBBHLRKXSA-N -2 0 643.712 7.280 1 0 KKAFRL CCCc1c(OCCCCCCc2cccc(OCCCCCCCCC(=O)[O-])c2CCC(=O)[O-])ccc2c1OCCC2=O ZINC000026735815 561817468 /nfs/dbraw/zinc/81/74/68/561817468.db2.gz QONPHYCNWWERAF-UHFFFAOYSA-N -2 0 610.788 7.998 1 0 KKAFRL O=S(=O)([O-])c1ccc2c(cccc2C(=CC2CCCCCCCCC2)c2cccc3cc(S(=O)(=O)[O-])ccc32)c1 ZINC000026816364 561820282 /nfs/dbraw/zinc/82/02/82/561820282.db2.gz PBRIRHCQBWBVCP-UHFFFAOYSA-N -2 0 578.752 8.059 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC6(CC(=O)[O-])CCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000026832058 561823218 /nfs/dbraw/zinc/82/32/18/561823218.db2.gz YIXFYPRFLOWTBG-UZCBWCAXSA-N -2 0 626.919 9.290 1 0 KKAFRL C[C@H](CC(=O)[O-])CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C ZINC000026834686 561823798 /nfs/dbraw/zinc/82/37/98/561823798.db2.gz DYVYUYVXMSVHFG-DUUSZMMJSA-N -2 0 586.854 8.365 1 0 KKAFRL CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C(C(=O)[O-])=C(C(=O)[O-])N1Cc1cc(Cl)ccc1Cl ZINC000027092338 561837448 /nfs/dbraw/zinc/83/74/48/561837448.db2.gz ICLXREKUBFYGQA-HXUWFJFHSA-N -2 0 538.811 5.895 1 0 KKAFRL O=C([O-])c1ccc(S(=O)(=O)Cc2cccc([C@H](c3c(=O)oc4c(c3[O-])CCCCCC4)C3CC3)c2)cc1 ZINC000027330093 561854690 /nfs/dbraw/zinc/85/46/90/561854690.db2.gz DJIHQKUFYTXKJR-RUZDIDTESA-N -2 0 522.619 5.218 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccccc2)cc(C(=O)[O-])c1 ZINC000027435182 561859978 /nfs/dbraw/zinc/85/99/78/561859978.db2.gz NXLOLLIJVLONMK-AJKKBBMYSA-N -2 0 737.853 6.735 1 0 KKAFRL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3[N-]S(=O)(=O)C(F)(F)F)c(Br)c2c1 ZINC000027653768 561877032 /nfs/dbraw/zinc/87/70/32/561877032.db2.gz MCPCYOKEYHLOSZ-UHFFFAOYSA-N -2 0 634.858 7.063 1 0 KKAFRL CC(C)Cc1ccc([C@](C)(CCCCC(=O)CCCC[C@](C)(C(=O)[O-])c2ccc(CC(C)C)cc2)C(=O)[O-])cc1 ZINC000028456771 561923934 /nfs/dbraw/zinc/92/39/34/561923934.db2.gz WJDKTFQIPMJCGR-PXLJZGITSA-N -2 0 550.780 8.158 1 0 KKAFRL Cc1ccccc1CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)[O-])c(OCC(=O)[O-])c3Br)c2)CC1 ZINC000028711556 561952011 /nfs/dbraw/zinc/95/20/11/561952011.db2.gz BBINWNMZKGHSMF-UHFFFAOYSA-N -2 0 623.547 5.054 1 0 KKAFRL CCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000028761076 561958016 /nfs/dbraw/zinc/95/80/16/561958016.db2.gz AWDVWUQBYLGBCA-YTCPBCGMSA-N -2 0 594.645 5.371 1 0 KKAFRL Nc1cccc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc12 ZINC000028965292 561984893 /nfs/dbraw/zinc/98/48/93/561984893.db2.gz DFWWCOBXEMWKLW-ODWHQZAISA-N -2 0 688.781 5.744 1 0 KKAFRL O=C(Nc1cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)c1)c1ccc(F)cc1 ZINC000029048402 561993536 /nfs/dbraw/zinc/99/35/36/561993536.db2.gz MUVJTFAENZEUDG-UHFFFAOYSA-N -2 0 713.721 6.382 1 0 KKAFRL O=C(c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1 ZINC000029051913 561994455 /nfs/dbraw/zinc/99/44/55/561994455.db2.gz HPDJOPVEPSPVPX-UHFFFAOYSA-N -2 0 529.804 5.379 1 0 KKAFRL Cc1cc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc(C)c1O[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000029051572 561994508 /nfs/dbraw/zinc/99/45/08/561994508.db2.gz AVPDMDYSILSESY-YTTGMZPUSA-N -2 0 687.796 5.751 1 0 KKAFRL O=C([O-])CCSC(SCCC(=O)[O-])c1ccccc1CCCCCCCCCCCC(F)(F)F ZINC000029239427 562010039 /nfs/dbraw/zinc/01/00/39/562010039.db2.gz GEZVDUJVSIHSRL-UHFFFAOYSA-N -2 0 522.695 8.107 1 0 KKAFRL C[C@H]([C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1)N(Cc1ccc2ccccc2c1)C(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000029241226 562010154 /nfs/dbraw/zinc/01/01/54/562010154.db2.gz NXFSKUYLEJMITM-ZWSIWDSVSA-N -2 0 592.519 7.456 1 0 KKAFRL O=C([O-])CC[C@H](/C=C\Cc1ccc(OCCCCOc2ccccc2)cc1)Sc1ccc(C(=O)[O-])cc1 ZINC000029252172 562011410 /nfs/dbraw/zinc/01/14/10/562011410.db2.gz MHKAEITVUICXRN-IPZUVAALSA-N -2 0 520.647 6.747 1 0 KKAFRL O=C([O-])CC[C@H](/C=C/Cc1ccc(OCCCCOc2ccccc2)cc1)Sc1ccc(C(=O)[O-])cc1 ZINC000029313888 562012152 /nfs/dbraw/zinc/01/21/52/562012152.db2.gz MHKAEITVUICXRN-FJEQHEBYSA-N -2 0 520.647 6.747 1 0 KKAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H]([C@H](CCC/C=C(/c2ccccc2)c2cccnc2)C(=O)[O-])O[C@@H]1c1ccccc1O ZINC000029343839 562015851 /nfs/dbraw/zinc/01/58/51/562015851.db2.gz OELNGLHTRBZYJC-WWWMYHQRSA-N -2 0 571.670 6.632 1 0 KKAFRL O=C([O-])CCNC(=O)[C@@H](Cc1ccc(-c2nccs2)cc1)C[C@H](Cc1ccc(-c2nccs2)cc1)C(=O)[O-] ZINC000029410082 562021501 /nfs/dbraw/zinc/02/15/01/562021501.db2.gz IWPUQZBZQQVKRL-GOTSBHOMSA-N -2 0 549.674 5.017 1 0 KKAFRL O=C([O-])CCN1c2ccc(I)cc2C(=O)N([C@@H](C(=O)[O-])c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)C1=O ZINC000038377644 562071484 /nfs/dbraw/zinc/07/14/84/562071484.db2.gz FELRJPIAMHMGEQ-XZOQPEGZSA-N -2 0 653.256 5.429 1 0 KKAFRL COC(=O)C(C)(C)[C@@H]1CC[C@@]2(C)C3=CC[C@@]4(C(=O)[O-])CCC(C)(C)C[C@@H]4[C@]3(C)CC[C@@H]2[C@@]1(C)CC(=O)[O-] ZINC000040616203 562078551 /nfs/dbraw/zinc/07/85/51/562078551.db2.gz CFGMXWNECHFWQA-WLHDAYHASA-N -2 0 516.719 6.727 1 0 KKAFRL C[C@@]1(c2cccc(CC(=O)[O-])c2)c2cc(C(=O)[O-])sc2C(=O)c2c1c1ccccc1n2Cc1ccccc1 ZINC000040632355 562078646 /nfs/dbraw/zinc/07/86/46/562078646.db2.gz KWHSCHZXTKCYSX-WJOKGBTCSA-N -2 0 521.594 5.975 1 0 KKAFRL CC1(C)CC[C@]2(C(=O)[O-])[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000042807223 562090025 /nfs/dbraw/zinc/09/00/25/562090025.db2.gz PEYMPFXFOUIQGT-UOUGSUSDSA-N -2 0 552.774 6.032 1 0 KKAFRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000043531707 562649114 /nfs/dbraw/zinc/64/91/14/562649114.db2.gz KSXVQSFQASMLRX-KVVGEXSSSA-N -2 0 584.838 8.141 1 0 KKAFRL Cn1ccc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc21 ZINC000049605927 562666450 /nfs/dbraw/zinc/66/64/50/562666450.db2.gz VZJWLZIGVVPIHH-YXTVTTSWSA-N -2 0 676.770 5.501 1 0 KKAFRL C[C@H](CC[C@@H](C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])C[C@]4(C)[C@@]3(C)CC[C@]12C ZINC000049649358 562667874 /nfs/dbraw/zinc/66/78/74/562667874.db2.gz CNQBHNPFQACBNN-IWWKIKOZSA-N -3 0 702.951 5.918 1 0 KKAFRL CC(C)CC(=O)c1c([O-])c(C(=O)CC(C)C)c(O)c(C(CCc2ccccc2)c2c(O)c(C(=O)CC(C)C)c([O-])c(C(=O)CC(C)C)c2O)c1[O-] ZINC000049710953 562671899 /nfs/dbraw/zinc/67/18/99/562671899.db2.gz OGNDBHNURWRSKY-UHFFFAOYSA-N -3 0 704.857 8.600 1 0 KKAFRL COc1cc(CC(=O)[O-])ccc1Oc1ccc(C(=O)NC2CCCC2)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1Cl ZINC000049745421 562673865 /nfs/dbraw/zinc/67/38/65/562673865.db2.gz AFFFFAKSZDJOQN-UHFFFAOYSA-N -2 0 593.485 5.895 1 0 KKAFRL O=C([O-])CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3cncnc3)c2)c1CCC(=O)[O-] ZINC000049774723 562678718 /nfs/dbraw/zinc/67/87/18/562678718.db2.gz GRTVVRUMDLLTQV-UHFFFAOYSA-N -2 0 582.697 7.253 1 0 KKAFRL CCOCCO[C@H](C)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5[C@H](C)OCCOCC)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C ZINC000049794075 562685361 /nfs/dbraw/zinc/68/53/61/562685361.db2.gz OJFHDHSQPFICKB-IZLXSDGUSA-N -2 0 742.914 8.366 1 0 KKAFRL O=C(OCc1cc(COC(=O)c2ccc([O-])c(Cl)c2)cc(COC(=O)c2ccc([O-])c(Cl)c2)c1)c1ccc([O-])c(Cl)c1 ZINC000049807766 562686462 /nfs/dbraw/zinc/68/64/62/562686462.db2.gz MKXWHCDJKDVLAD-UHFFFAOYSA-N -3 0 631.848 6.835 1 0 KKAFRL O=C([O-])c1ccccc1NS(=O)(=O)c1ccc2ccc(NC(=O)Nc3ccc4ccc(S(=O)(=O)Nc5ccccc5C(=O)[O-])cc4c3)cc2c1 ZINC000049833164 562687557 /nfs/dbraw/zinc/68/75/57/562687557.db2.gz RHGUJIIOUPOUOF-UHFFFAOYSA-N -2 0 710.746 6.635 1 0 KKAFRL CCC(C)(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000049889560 562692216 /nfs/dbraw/zinc/69/22/16/562692216.db2.gz XUMJIMYIZJLITA-ACRUUUNUSA-N -3 0 702.951 5.918 1 0 in-vitro KKAFRL O=C([O-])CN1c2ccc(I)cc2C(=O)N([C@@H](C(=O)[O-])c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)C1=O ZINC000049938201 562695183 /nfs/dbraw/zinc/69/51/83/562695183.db2.gz NGQMFSXASTVFRU-FCHUYYIVSA-N -2 0 639.229 5.039 1 0 KKAFRL O=c1cc(-c2ccc(OCCOCCOCCOCCOc3ccc(-c4cc(=O)c5c(O)cc([O-])cc5o4)cc3)cc2)oc2cc([O-])cc(O)c12 ZINC000049942254 562695378 /nfs/dbraw/zinc/69/53/78/562695378.db2.gz VEVFLFVBUYKEOX-UHFFFAOYSA-N -2 0 698.677 5.563 1 0 KKAFRL C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)Cc5cccc(CC(=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000071329226 562718839 /nfs/dbraw/zinc/71/88/39/562718839.db2.gz LXOMAWWOIRQPNS-UQKKKMOBSA-N -2 0 552.752 6.928 1 0 KKAFRL O=C([O-])C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)[O-])cc3)c(C(=O)Nc3ccc(Oc4cccc(F)c4)cc3)c2)cc1 ZINC000072170330 562730309 /nfs/dbraw/zinc/73/03/09/562730309.db2.gz ZIXYQIWTPWMUAR-UHFFFAOYSA-N -2 0 663.610 6.563 1 0 KKAFRL CCCCNC(=O)c1ccc([S@@](=O)c2ccc(CC(=O)[O-])cc2)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000082154670 562740394 /nfs/dbraw/zinc/74/03/94/562740394.db2.gz WJLOINQGTFZTCP-PSXMRANNSA-N -2 0 583.515 5.118 1 0 KKAFRL CCc1noc(-c2ccc(Oc3ccc(CC(=O)[O-])cc3OC)c([N-]S(=O)(=O)c3ccc(Cl)cc3Cl)c2)n1 ZINC000082155973 562740644 /nfs/dbraw/zinc/74/06/44/562740644.db2.gz SNDGAMZKEZTUNG-UHFFFAOYSA-N -2 0 578.430 5.835 1 0 KKAFRL O=C(NC(=Cc1ccc(C=C(NC(=O)c2ccccc2)c2nc3c(nc([S-])[nH]c3=O)[nH]2)cc1)c1nc2c(nc([S-])[nH]c2=O)[nH]1)c1ccccc1 ZINC000082170635 562741516 /nfs/dbraw/zinc/74/15/16/562741516.db2.gz OGTPDIUYMWLKRH-BMJUYKDLSA-N -2 0 700.766 5.238 1 0 KKAFRL COc1ccccc1[N-]S(=O)(=O)c1cc(C(C)(C)C)ccc1OCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1ccccc1OC ZINC000082195487 562742746 /nfs/dbraw/zinc/74/27/46/562742746.db2.gz MVFWNSZYCDCFKX-UHFFFAOYSA-N -2 0 696.888 7.358 1 0 KKAFRL O=c1cc(-c2ccc(OCCOCCOCCOCCOCCOCCOc3ccc(-c4cc(=O)c5c(O)cc([O-])cc5o4)cc3)cc2)oc2cc([O-])cc(O)c12 ZINC000095538104 562754502 /nfs/dbraw/zinc/75/45/02/562754502.db2.gz PKRZBHTWGZWVKP-UHFFFAOYSA-N -2 0 786.783 5.597 1 0 KKAFRL O=C(Nc1cccc2cc(S(=O)(=O)[O-])ccc21)c1cc(NC(=O)c2cccc3ccccc32)cc(C(=O)Nc2cccc3cc(S(=O)(=O)[O-])ccc32)c1 ZINC000095539510 562755097 /nfs/dbraw/zinc/75/50/97/562755097.db2.gz UWBVEZJMNYVGFE-UHFFFAOYSA-N -2 0 745.791 7.397 1 0 KKAFRL O=C([O-])c1cc(NS(=O)(=O)c2ccc3ccc(N4CCN(c5ccc6ccc(S(=O)(=O)Nc7ccc(Cl)c(C(=O)[O-])c7)cc6c5)C4=O)cc3c2)ccc1Cl ZINC000095541488 562756125 /nfs/dbraw/zinc/75/61/25/562756125.db2.gz WNWOCDXBUISIGV-UHFFFAOYSA-N -2 0 805.674 7.744 1 0 KKAFRL CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](OP(=O)([O-])[O-])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 ZINC000095549008 562759650 /nfs/dbraw/zinc/75/96/50/562759650.db2.gz SCRBUOQUGRYMMV-XGKFQTDJSA-N -2 0 800.941 6.022 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCc2ccc3ccccc3c2)cc(C(=O)[O-])c1 ZINC000095550621 562760271 /nfs/dbraw/zinc/76/02/71/562760271.db2.gz FEWIIHAXTSMYHS-NYURHMAOSA-N -2 0 743.816 6.742 1 0 KKAFRL O=C([O-])c1ccc2c3nn(-c4ccc(/C=C/c5ccc(-n6nc7ccc8cc(C(=O)[O-])ccc8c7n6)cc5S(=O)(=O)[O-])c(S(=O)(=O)[O-])c4)nc3ccc2c1 ZINC000095562090 562763591 /nfs/dbraw/zinc/76/35/91/562763591.db2.gz VKTSHZPHNZLAHW-OWOJBTEDSA-N -4 0 762.738 5.521 1 0 KKAFRL COc1cc(CC(=O)[O-])ccc1Oc1ccc2[nH]c(C)cc2c1[N-]S(=O)(=O)c1ccc(Cl)cc1Cl ZINC000095575180 562770254 /nfs/dbraw/zinc/77/02/54/562770254.db2.gz BSPMBSFCVOLGHL-UHFFFAOYSA-N -2 0 535.405 6.012 1 0 KKAFRL CO[C@@H](CC(C)C)c1ccc2cc(-c3ccc(C[C@@](Cc4ccc(C(F)(F)P(=O)([O-])[O-])cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)([O-])[O-])c2n1 ZINC000095608011 562783281 /nfs/dbraw/zinc/78/32/81/562783281.db2.gz USHZWXCUJLENMD-KWLHKINFSA-N -4 0 826.774 8.639 1 0 in-vitro KKAFRL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095609788 562783991 /nfs/dbraw/zinc/78/39/91/562783991.db2.gz BNFRIDBZBVFJIR-IZJVZTRWSA-N -2 0 765.907 6.995 1 0 KKAFRL COc1c(C)c(OC)c(C(=O)Oc2c(C)c(C)c(C(=O)[O-])c(OC)c2C)c(C)c1Cc1c(C)c(C(=O)Oc2c(C)c(C)c(C(=O)[O-])c(OC)c2C)c(OC)c(C)c1OC ZINC000095611457 562785042 /nfs/dbraw/zinc/78/50/42/562785042.db2.gz BOYRSTXKECOJFK-UHFFFAOYSA-N -2 0 816.897 8.248 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095611570 562785114 /nfs/dbraw/zinc/78/51/14/562785114.db2.gz HKHFMXVEGAGHFJ-XGPUXZPRSA-N -2 0 769.870 6.744 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095611568 562785117 /nfs/dbraw/zinc/78/51/17/562785117.db2.gz HKHFMXVEGAGHFJ-KVCCYRDBSA-N -2 0 769.870 6.744 1 0 KKAFRL O=C([O-])c1cc(NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095611569 562785129 /nfs/dbraw/zinc/78/51/29/562785129.db2.gz HKHFMXVEGAGHFJ-FLRVQYKGSA-N -2 0 769.870 6.744 1 0 KKAFRL COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(SCCC(=O)[O-])nc1OCCOc1ncc(Br)cn1 ZINC000095612262 562785367 /nfs/dbraw/zinc/78/53/67/562785367.db2.gz ZFLGFHWMRBZNLJ-UHFFFAOYSA-N -2 0 734.651 5.953 1 0 KKAFRL O=C([O-])c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)C[N-]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O ZINC000096284649 562795255 /nfs/dbraw/zinc/79/52/55/562795255.db2.gz XIWQLGRUQGVVSI-UHFFFAOYSA-N -2 0 612.573 5.345 1 0 KKAFRL CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@@H](O)[C@@]2(O)C3=O ZINC000096903675 562797969 /nfs/dbraw/zinc/79/79/69/562797969.db2.gz DDHIBLNIKXAEPQ-CPJVLVDOSA-N -2 0 662.776 5.405 1 0 KKAFRL CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@H](O)[C@@]2(O)C3=O ZINC000096903674 562797998 /nfs/dbraw/zinc/79/79/98/562797998.db2.gz DDHIBLNIKXAEPQ-BBNYQJGOSA-N -2 0 662.776 5.405 1 0 KKAFRL O=c1cc(C(CC2CC2)CC2CC2)oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c2ccccn2)c1)C1CC1 ZINC000100044648 562806360 /nfs/dbraw/zinc/80/63/60/562806360.db2.gz JTRAHTOCFOHECC-MHZLTWQESA-N -2 0 520.651 5.767 1 0 KKAFRL O=c1cc(C(CC2CC2)CC2CC2)oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1)C1CC1 ZINC000101258709 562810088 /nfs/dbraw/zinc/81/00/88/562810088.db2.gz UGLFTGRWLZUBNO-PMERELPUSA-N -2 0 570.711 6.920 1 0 KKAFRL 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)CO)O2)O[C@H]1/C=C/C(C)=C/C(=O)[O-] ZINC000102162662 562812761 /nfs/dbraw/zinc/81/27/61/562812761.db2.gz XICYETWMVXWUCX-QZEJXIOSSA-N -2 0 620.780 5.483 1 0 KKAFRL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc(F)cc3F)c1)C1CC1)CCCCCC2 ZINC000102241031 562812985 /nfs/dbraw/zinc/81/29/85/562812985.db2.gz VRNDIPGFILKTTR-XMMPIXPASA-N -2 0 515.578 5.625 1 0 KKAFRL Cc1cccc(Nc2nc(SC(=S)[N-]c3ccc(Cl)cc3)nc(SC(=S)[N-]c3ccc(Cl)cc3)n2)c1 ZINC000103293923 562824379 /nfs/dbraw/zinc/82/43/79/562824379.db2.gz AYODQTNDWPQMRE-UHFFFAOYSA-N -2 0 589.624 8.209 1 0 KKAFRL Cc1c(CCCC(=O)[O-])c2cccc(/C=C/c3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CC(=O)[O-] ZINC000114183792 562827877 /nfs/dbraw/zinc/82/78/77/562827877.db2.gz NGMXMVOLCRPNIG-OBGWFSINSA-N -2 0 574.117 7.976 1 0 KKAFRL C[C@H]([C@H](O)[C@@H](O)[C@@H](C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])C[C@]4(C)[C@@]3(C)CC[C@]12C ZINC000118920706 562830944 /nfs/dbraw/zinc/83/09/44/562830944.db2.gz XPDPTCCERLRTIA-JBHVHTEHSA-N -2 0 638.886 5.061 1 0 KKAFRL O=C([O-])CC[C@H](NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(=O)Nc1cccc(CC(=O)[O-])c1 ZINC000144426314 562836208 /nfs/dbraw/zinc/83/62/08/562836208.db2.gz FKTHQTYGTOEBAW-MHZLTWQESA-N -2 0 570.667 5.630 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](C=C(c5cccc6ccc(S(=O)(=O)[O-])cc65)c5cccc6ccc(S(=O)(=O)[O-])cc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150519343 562843471 /nfs/dbraw/zinc/84/34/71/562843471.db2.gz IEKTZCVIVXDGBQ-XFFHHSITSA-N -2 0 811.163 12.656 1 0 KKAFRL O=C(CS(=O)(=O)[N-]c1nc2ccc(-c3ccccc3)cc2s1)C1=S(=O)([O-])N=C2Sc3cc(-c4ccccc4)ccc3N2C1=O ZINC000150591708 562846271 /nfs/dbraw/zinc/84/62/71/562846271.db2.gz XMLBTWWKFJSFAD-SOYKGTTHSA-N -2 0 660.780 5.980 1 0 KKAFRL C[C@H](CC[C@H](C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000169297927 562852617 /nfs/dbraw/zinc/85/26/17/562852617.db2.gz UYXOPBYFUWYADH-PSZDEUESSA-N -3 0 688.924 5.528 1 0 KKAFRL O=C(CC[C@H](C(=O)[O-])c1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)CC[C@H](C(=O)[O-])c3ccccc3)s2)s1 ZINC000169697960 562866752 /nfs/dbraw/zinc/86/67/52/562866752.db2.gz FEQPJFSGBWVQND-VXKWHMMOSA-N -2 0 668.823 5.082 1 0 KKAFRL C[C@H]([C@@H](C/C=C/c1ccc2ccccc2c1)c1ccc(Cl)cc1)N(Cc1ccc2ccccc2c1)C(=O)C[C@H](CC(=O)[O-])C(=O)[O-] ZINC000203928380 562874185 /nfs/dbraw/zinc/87/41/85/562874185.db2.gz MJKVUARLHSYAFA-WBUSLWAISA-N -2 0 634.172 8.816 1 0 KKAFRL O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1[O-])c1cc(F)ccc1[O-] ZINC000205694386 562875670 /nfs/dbraw/zinc/87/56/70/562875670.db2.gz QDHOADGXSRQYEP-UHFFFAOYSA-N -2 0 528.150 6.431 1 0 KKAFRL C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1/C=C/CCc1ccccc1)C(C)(C)C)c1ccc(OP(=O)([O-])[O-])cc1 ZINC000220394501 562878416 /nfs/dbraw/zinc/87/84/16/562878416.db2.gz VGGWHOZTVCAHRH-BTGRZBHTSA-N -2 0 554.624 5.272 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C=C(c5cccc6ccc(S(=O)(=O)[O-])cc65)c5cccc6ccc(S(=O)(=O)[O-])cc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000299848260 562890210 /nfs/dbraw/zinc/89/02/10/562890210.db2.gz IEKTZCVIVXDGBQ-ZFEDKBMRSA-N -2 0 811.163 12.656 1 0 KKAFRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](C=C(c5cccc6ccc(S(=O)(=O)[O-])cc65)c5cccc6ccc(S(=O)(=O)[O-])cc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000299848257 562890214 /nfs/dbraw/zinc/89/02/14/562890214.db2.gz IEKTZCVIVXDGBQ-MUJZPSLDSA-N -2 0 811.163 12.656 1 0 KKAFRL Cc1n[nH]c(C)c1-c1c2[nH]c(C(=O)[N-]S(=O)(=O)c3ccc(C(=O)[O-])o3)c(CCCOc3cc(C)c(Cl)c(C)c3)c2ccc1Cl ZINC000584905255 562905818 /nfs/dbraw/zinc/90/58/18/562905818.db2.gz KTNNYAXNCQVPIU-UHFFFAOYSA-N -2 0 659.548 6.520 1 0 in-vitro KKAFRL CC(C)(C)[C@H](NC(=O)c1cc2cc(OP(=O)([O-])[O-])ccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)N(c1ccccc1)c1ccc(I)cc1 ZINC000653787756 562912507 /nfs/dbraw/zinc/91/25/07/562912507.db2.gz UCSKSCSHGDMVNZ-WUFINQPMSA-N -2 0 744.523 5.744 1 0 KKAFRL