smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)NC)cc3c2=O)cc1 ZINC000003842963 561684108 /nfs/dbraw/zinc/68/41/08/561684108.db2.gz PJWARXIHAWMBKF-UHFFFAOYSA-N -1 1 605.717 5.235 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)NC)cc3c2=O)cc1 ZINC000003842963 561684110 /nfs/dbraw/zinc/68/41/10/561684110.db2.gz PJWARXIHAWMBKF-UHFFFAOYSA-N -1 1 605.717 5.235 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N(CC)Cc2ccccc2)cc1 ZINC000003959348 561690945 /nfs/dbraw/zinc/69/09/45/561690945.db2.gz JBVOFPFLBCJDRI-UHFFFAOYSA-N -1 1 570.777 6.624 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N2CCSC2)cc1 ZINC000003959352 561691043 /nfs/dbraw/zinc/69/10/43/561691043.db2.gz TULVVAWGYAWAQW-UHFFFAOYSA-N -1 1 524.730 5.108 1 30 KKEFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(/N=C\c4ccccc4O)n3)cc2)ccc1Cl ZINC000005579453 561696768 /nfs/dbraw/zinc/69/67/68/561696768.db2.gz JXNMNOVCKPZDFB-MXAYSNPKSA-N -1 1 500.001 5.729 1 30 KKEFMM CCCCc1nc(SC)cn1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000013741883 561726241 /nfs/dbraw/zinc/72/62/41/561726241.db2.gz IIGDUWHJVYMPBM-UHFFFAOYSA-N -1 1 500.690 5.265 1 30 KKEFMM CCCCc1nc(SC)cn1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000013741883 561726242 /nfs/dbraw/zinc/72/62/42/561726242.db2.gz IIGDUWHJVYMPBM-UHFFFAOYSA-N -1 1 500.690 5.265 1 30 KKEFMM CCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2-c2cccs2)c(F)c1 ZINC000026295747 561781520 /nfs/dbraw/zinc/78/15/20/561781520.db2.gz GZYGFQFOMPTHIF-UHFFFAOYSA-N -1 1 703.858 8.367 1 30 KKEFMM CCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2-c2cccs2)c(F)c1 ZINC000026295747 561781522 /nfs/dbraw/zinc/78/15/22/561781522.db2.gz GZYGFQFOMPTHIF-UHFFFAOYSA-N -1 1 703.858 8.367 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3c[nH]c4ccccc34)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000026383651 561783886 /nfs/dbraw/zinc/78/38/86/561783886.db2.gz WPUMZOISPKYNEE-PMERELPUSA-N -1 1 507.696 7.102 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3csc(CO)c3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000026395418 561786819 /nfs/dbraw/zinc/78/68/19/561786819.db2.gz AJZZKLTWLUIAQB-HHHXNRCGSA-N -1 1 504.714 6.175 1 30 KKEFMM CCCCc1nc(SC)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000026472026 561790719 /nfs/dbraw/zinc/79/07/19/561790719.db2.gz BVOOIJZUEZGYAJ-UHFFFAOYSA-N -1 1 572.753 5.442 1 30 KKEFMM CCCCc1nc(SC)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000026472026 561790720 /nfs/dbraw/zinc/79/07/20/561790720.db2.gz BVOOIJZUEZGYAJ-UHFFFAOYSA-N -1 1 572.753 5.442 1 30 KKEFMM CCCCNC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3CCc3ccccc3C2=O)cc1 ZINC000026639129 561806335 /nfs/dbraw/zinc/80/63/35/561806335.db2.gz YDEUXSDMLVTWAP-UHFFFAOYSA-N -1 1 567.711 6.292 1 30 KKEFMM CCCCNC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3CCc3ccccc3C2=O)cc1 ZINC000026639129 561806336 /nfs/dbraw/zinc/80/63/36/561806336.db2.gz YDEUXSDMLVTWAP-UHFFFAOYSA-N -1 1 567.711 6.292 1 30 KKEFMM Cc1ccc(C(C)(C)C)c(SC2=C([O-])C[C@](CCc3ccccc3)(c3ccc(OCCO)cc3)OC2=O)c1 ZINC000027193222 561843828 /nfs/dbraw/zinc/84/38/28/561843828.db2.gz YDSDPSRTLFZXNU-JGCGQSQUSA-N -1 1 532.702 7.001 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCC(=O)NCCc2ccccc2)(c2ccccc2)OC1=O ZINC000027762369 561884176 /nfs/dbraw/zinc/88/41/76/561884176.db2.gz VYBDXBLQSBMNME-YTTGMZPUSA-N -1 1 529.702 7.043 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@](CCCC(=O)NCc2ccccc2)(c2ccccc2)OC1=O ZINC000027762345 561884239 /nfs/dbraw/zinc/88/42/39/561884239.db2.gz FQVDPBOYBRUWOX-WJOKGBTCSA-N -1 1 515.675 7.001 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@](CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)(c2ccccc2)OC1=O ZINC000027765512 561884628 /nfs/dbraw/zinc/88/46/28/561884628.db2.gz YPZAQOLOTGCUBG-JGCGQSQUSA-N -1 1 580.747 6.374 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000027986025 561892246 /nfs/dbraw/zinc/89/22/46/561892246.db2.gz AWPYNEKNUYDHHS-HKBQPEDESA-N -1 1 649.753 8.018 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000027995781 561893722 /nfs/dbraw/zinc/89/37/22/561893722.db2.gz FDHGTZHQDKYHEJ-MGBGTMOVSA-N -1 1 627.800 7.774 1 30 KKEFMM COc1ccc(C2=CC(=O)[C@H]3C(=O)C=C([O-])C(c4cc(-c5cc(O)c6c(=O)cc(OC)cc-6o5)ccc4OC)[C@@H]3O2)cc1 ZINC000028462561 561925541 /nfs/dbraw/zinc/92/55/41/561925541.db2.gz MFSBODFLFYAJJW-SAIUNTKASA-N -1 1 582.561 5.541 1 30 KKEFMM COc1ccc(C2=CC(=O)[C@H]3C(=O)C=C([O-])C(c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)[C@@H]3O2)cc1 ZINC000028462561 561925542 /nfs/dbraw/zinc/92/55/42/561925542.db2.gz MFSBODFLFYAJJW-SAIUNTKASA-N -1 1 582.561 5.541 1 30 KKEFMM CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccccc1OC(F)(F)F)CC(C)(C)CC2 ZINC000028565191 561936018 /nfs/dbraw/zinc/93/60/18/561936018.db2.gz WOXVYFAINVHUMV-UHFFFAOYSA-N -1 1 520.551 5.053 1 30 KKEFMM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccccc1OC(F)(F)F)CC(C)(C)CC2 ZINC000028565191 561936020 /nfs/dbraw/zinc/93/60/20/561936020.db2.gz WOXVYFAINVHUMV-UHFFFAOYSA-N -1 1 520.551 5.053 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(CC)C(=O)c2cccs2)cc1 ZINC000028877055 561975878 /nfs/dbraw/zinc/97/58/78/561975878.db2.gz BLVLNEMYTJXQLG-UHFFFAOYSA-N -1 1 562.779 6.757 1 30 KKEFMM O=C(/C=C/c1ccc([O-])c(Br)c1)c1ccc(C(=O)/C=C/c2ccc(O)c(Br)c2)cc1 ZINC000029051329 561994358 /nfs/dbraw/zinc/99/43/58/561994358.db2.gz HGPZXTAAVVJUOE-UVEKSMONSA-N -1 1 528.196 6.415 1 30 KKEFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](NCc1cncn1Cc1ccc(C#N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000029229068 562009050 /nfs/dbraw/zinc/00/90/50/562009050.db2.gz LVJWJCSHBVDKJR-VVHWOMEHSA-N -1 1 621.826 6.883 1 30 KKEFMM C=CCOc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1OCC)O2 ZINC000035904324 562045652 /nfs/dbraw/zinc/04/56/52/562045652.db2.gz SEQJPQCNWROLIZ-WZMUHWBOSA-N -1 1 523.651 6.062 1 30 KKEFMM Cc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1[C@H](Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268710 562052676 /nfs/dbraw/zinc/05/26/76/562052676.db2.gz NSHNYBPSXRQLAS-GOSISDBHSA-N -1 1 587.410 6.518 1 30 KKEFMM CC(=O)c1c[n+]([O-])ccc1C[C@H](c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268692 562052699 /nfs/dbraw/zinc/05/26/99/562052699.db2.gz MRMYLNGCVNQSLI-GOSISDBHSA-N -1 1 615.420 6.412 1 30 KKEFMM C[C@@H](c1cc[n+]([O-])cc1)[C@H](c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268717 562052715 /nfs/dbraw/zinc/05/27/15/562052715.db2.gz ODBDVZDFRNCOCN-RNODOKPDSA-N -1 1 587.410 6.771 1 30 KKEFMM C[C@@H](O)c1c[n+]([O-])ccc1C[C@H](c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268738 562052776 /nfs/dbraw/zinc/05/27/76/562052776.db2.gz YYRKCTWXRHKWET-FZKQIMNGSA-N -1 1 617.436 6.263 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)[N-]c2cccc(C)c2C)c1 ZINC000036330341 562055703 /nfs/dbraw/zinc/05/57/03/562055703.db2.gz MNPYPTARPHSYID-UHFFFAOYSA-N -1 1 613.909 8.811 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NC(=O)c1cccc(C#N)c1 ZINC000038156465 562068225 /nfs/dbraw/zinc/06/82/25/562068225.db2.gz ZHXRYDAPXSYNOD-PGUFJCEWSA-N -1 1 598.765 7.958 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1ccnc1 ZINC000038155928 562068232 /nfs/dbraw/zinc/06/82/32/562068232.db2.gz NMNUSDPHNBDRPV-WJOKGBTCSA-N -1 1 614.786 6.397 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NC(=O)c1ccccn1 ZINC000038146868 562065502 /nfs/dbraw/zinc/06/55/02/562065502.db2.gz FOUHEJAAKYFIAE-MGBGTMOVSA-N -1 1 574.743 7.482 1 30 KKEFMM CCCC1(CC[C@@H]2CC#C[C@@H](c3ccccc3)c3cc(O)c(OC)cc3CCC([O-])=C(O)C2=O)CCCC1 ZINC000085631587 560067740 /nfs/dbraw/zinc/06/77/40/560067740.db2.gz PDVIAWSYNNPOPA-TXADOWMCSA-N -1 1 516.678 6.128 1 30 biogenic,in-vitro KKEFMM CCCCCCCCCCCC(=O)CCCCCCOC[C@@H](CO[P@](=O)([O-])OC[C@H](C(=O)[O-])[N+](C)(C)C)OC ZINC000043409518 562648328 /nfs/dbraw/zinc/64/83/28/562648328.db2.gz QUCZNEJYZBCUHU-RRPNLBNLSA-O -1 1 582.736 5.752 1 30 KKEFMM CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)Cc1ccc(C(=O)c2ccc([O-])cc2)cc1 ZINC000043523552 562648815 /nfs/dbraw/zinc/64/88/15/562648815.db2.gz YZBBMDNOOZKYAV-HWNQJZBBSA-N -1 1 535.769 7.680 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000043569690 562649873 /nfs/dbraw/zinc/64/98/73/562649873.db2.gz JIPHEQXXLRCPTP-ACHIHNKUSA-N -1 1 589.754 7.313 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](F)C[P@](=O)([O-])O ZINC000043640865 562650382 /nfs/dbraw/zinc/65/03/82/562650382.db2.gz HGERDRNNAMPFFH-ACHIHNKUSA-N -1 1 650.813 8.310 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)[C@H](O)C[P@](=O)([O-])O ZINC000043641050 562650475 /nfs/dbraw/zinc/65/04/75/562650475.db2.gz BMJHMYGWUHEBIP-RRPNLBNLSA-N -1 1 522.667 6.215 1 30 KKEFMM CCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OP(=O)([O-])CCCCCCC ZINC000043649317 562650603 /nfs/dbraw/zinc/65/06/03/562650603.db2.gz IACNVHFOIJXJKO-HSZRJFAPSA-O -1 1 532.616 5.744 1 30 KKEFMM CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O[P@@](=O)([O-])CCCCCCC ZINC000043649317 562650604 /nfs/dbraw/zinc/65/06/04/562650604.db2.gz IACNVHFOIJXJKO-HSZRJFAPSA-O -1 1 532.616 5.744 1 30 KKEFMM CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O[P@](=O)([O-])CCCCCCC ZINC000043649317 562650605 /nfs/dbraw/zinc/65/06/05/562650605.db2.gz IACNVHFOIJXJKO-HSZRJFAPSA-O -1 1 532.616 5.744 1 30 KKEFMM CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C)C1=C([O-])C(=O)c2c(ccc3c(C)cccc32)C1=O ZINC000044418198 562657234 /nfs/dbraw/zinc/65/72/34/562657234.db2.gz CKCNLHQWTDJDRS-VMAVNYORSA-N -1 1 560.775 9.556 1 30 biogenic,in-vitro KKEFMM CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC ZINC000049679980 562669075 /nfs/dbraw/zinc/66/90/75/562669075.db2.gz RIWHHKIQQIRFCQ-GOTSBHOMSA-N -1 1 539.647 5.352 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)OC[C@@H]1Oc2ccc([C@H]3Oc4cc([O-])cc(O)c4C(=O)[C@@H]3O)cc2O[C@@H]1c1ccc(O)c(OC)c1 ZINC000049683044 562669221 /nfs/dbraw/zinc/66/92/21/562669221.db2.gz ZEKVOEXFMQNNLB-ICUNSYRRSA-N -1 1 720.856 8.395 1 30 KKEFMM N#Cc1ccc(N(CC[N-]S(=O)(=O)c2cc(Br)c(Cl)s2)Cc2ccccc2C(F)(F)F)cc1C(F)(F)F ZINC000049722519 562672124 /nfs/dbraw/zinc/67/21/24/562672124.db2.gz WYJQAMXJHXLFPY-UHFFFAOYSA-N -1 1 646.860 7.058 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)OCC(C)(C)CC1=C([O-])C(=O)c2ccccc2C1=O ZINC000049756063 562674829 /nfs/dbraw/zinc/67/48/29/562674829.db2.gz QBNFIDBACQZOOA-UHFFFAOYSA-N -1 1 526.758 9.099 1 30 KKEFMM CCCCCCCCCCCCCCCCCCCCNC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000049757243 562675793 /nfs/dbraw/zinc/67/57/93/562675793.db2.gz LPSOBVBDBKUHSS-UHFFFAOYSA-N -1 1 591.833 9.702 1 30 KKEFMM CCCCCCCCCCCCCCCCCCCCNC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049757243 562675794 /nfs/dbraw/zinc/67/57/94/562675794.db2.gz LPSOBVBDBKUHSS-UHFFFAOYSA-N -1 1 591.833 9.702 1 30 KKEFMM CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](OC([O-])=NS(=O)(=O)c6ccc(C)cc6)CC[C@]5(C)[C@H]4CC[C@H]23)C1(C)C ZINC000049853440 562688864 /nfs/dbraw/zinc/68/88/64/562688864.db2.gz CFIOLHIOKBZLSP-XWPNVZLMSA-N -1 1 653.970 9.429 1 30 KKEFMM CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](OC(=O)[N-]S(=O)(=O)c6ccc(C)cc6)CC[C@]5(C)[C@H]4CC[C@H]23)C1(C)C ZINC000049853440 562688865 /nfs/dbraw/zinc/68/88/65/562688865.db2.gz CFIOLHIOKBZLSP-XWPNVZLMSA-N -1 1 653.970 9.429 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1 ZINC000055843141 562697816 /nfs/dbraw/zinc/69/78/16/562697816.db2.gz GEXSSUCEKWLPEV-YTTGMZPUSA-N -1 1 632.845 5.705 1 30 KKEFMM COc1cc(C(=O)/C=C/c2cccs2)cc(CN2CCN(c3ccc(C(=O)/C=C/c4cccs4)cc3)CC2)c1[O-] ZINC000066078817 562710524 /nfs/dbraw/zinc/71/05/24/562710524.db2.gz WVLJABYJHCOJBO-DCIPZJNNSA-N -1 1 570.736 6.638 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)c(OC)c(C)c2)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000066251963 562714650 /nfs/dbraw/zinc/71/46/50/562714650.db2.gz HCRXIHNNLXWGPF-HEVIKAOCSA-N -1 1 647.834 7.938 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)cc(C)c2)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000066258738 562715073 /nfs/dbraw/zinc/71/50/73/562715073.db2.gz LBKGTEOYGAYPLT-SZAHLOSFSA-N -1 1 617.808 7.930 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C#N)cc1 ZINC000070454667 562716345 /nfs/dbraw/zinc/71/63/45/562716345.db2.gz JNSPDICZHPJURU-UUWRZZSWSA-N -1 1 634.820 7.507 1 30 KKEFMM COc1cc([O-])c(C(=O)/C=C/c2ccc(OC)c(-c3cc(/C=C/C(=O)c4c(O)cc(OC)cc4OC)ccc3OC)c2)c(OC)c1 ZINC000071334791 562719654 /nfs/dbraw/zinc/71/96/54/562719654.db2.gz HACAABZTWQNIFA-MKICQXMISA-N -1 1 626.658 6.609 1 30 KKEFMM O=C(CN1CC(=Cc2ccc([O-])c(Br)c2)C(=O)C(=Cc2ccc(O)c(Br)c2)C1)c1ccccc1 ZINC000072107043 562721119 /nfs/dbraw/zinc/72/11/19/562721119.db2.gz YMCNZNWYMGFVDY-CLVAPQHMSA-N -1 1 583.276 5.857 1 30 KKEFMM C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C/C=C\C([O-])(C(F)(F)F)C(F)(F)F)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1F ZINC000084652287 562746511 /nfs/dbraw/zinc/74/65/11/562746511.db2.gz XBORNGZABLTUKD-CKUGOXKBSA-N -1 1 610.695 8.464 1 30 KKEFMM C=C(C)CC[C@@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@@]3(C[C@@H](C(C)(C)O)OC3=C(C(=O)c3ccc([O-])c(O)c3)C1=O)C2=O)C(=C)C ZINC000084689611 562749401 /nfs/dbraw/zinc/74/94/01/562749401.db2.gz RPXLWBSMDMQNLN-JPPLSBPVSA-N -1 1 618.811 7.560 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(CC(F)(F)F)C(C)=O)c1 ZINC000084741642 562752182 /nfs/dbraw/zinc/75/21/82/562752182.db2.gz FKQAUKZWECPEJN-UHFFFAOYSA-N -1 1 548.649 5.944 1 30 KKEFMM COc1c(Br)cc(/C=C2\OC(=O)C(C(=O)c3cc(Br)c([O-])c(Br)c3)=C2c2ccc(O)c(Br)c2)cc1Br ZINC000095558128 562762363 /nfs/dbraw/zinc/76/23/63/562762363.db2.gz UIMMZOZDZSRXGB-SWNXQHNESA-N -1 1 808.893 8.153 1 30 KKEFMM O=C(c1ccccc1Cc1cccs1)N(O)CC[C@H](c1ccc(Cl)c(Cl)c1)[P@](=O)([O-])O ZINC000096273648 562794599 /nfs/dbraw/zinc/79/45/99/562794599.db2.gz RNHFOWGQTCFQEC-HXUWFJFHSA-N -1 1 500.340 5.786 1 30 KKEFMM CCCC[C@@H](C)C=C(C)C=C(C)C(=O)Nc1cc(O)c(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)c(Cl)c1[O-] ZINC000100306017 562806872 /nfs/dbraw/zinc/80/68/72/562806872.db2.gz ZFIDLGUORHJAKX-RWZZEPMSSA-N -1 1 569.098 6.783 1 30 in-vitro KKEFMM C=CC(C)(C)c1[nH]c2ccccc2c1C1=C([O-])C(=O)C(c2c[nH]c3c2cccc3CC=C(C)C)C(=O)C1=O ZINC000100767110 562807828 /nfs/dbraw/zinc/80/78/28/562807828.db2.gz SIKWFCDZEGRWDB-UHFFFAOYSA-N -1 1 506.602 7.012 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1N ZINC000100830324 562808154 /nfs/dbraw/zinc/80/81/54/562808154.db2.gz FXUHPUWADIBFSH-PMERELPUSA-N -1 1 509.712 7.341 1 30 KKEFMM CCCCCCCCCCCCCCCC([O-])=C1C(=O)O[C@H](CC(=O)Oc2ccc(C(=O)c3ccccc3)cc2)C1=O ZINC000100875192 562808367 /nfs/dbraw/zinc/80/83/67/562808367.db2.gz QSRIHSVMAZGJRC-SSEXGKCCSA-N -1 1 576.730 8.001 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)C1=C([O-])O[C@H](CC(=O)Oc2ccc(C(=O)c3ccccc3)cc2)C1=O ZINC000100875192 562808368 /nfs/dbraw/zinc/80/83/68/562808368.db2.gz QSRIHSVMAZGJRC-SSEXGKCCSA-N -1 1 576.730 8.001 1 30 KKEFMM CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)C(=O)O1 ZINC000100885181 562808393 /nfs/dbraw/zinc/80/83/93/562808393.db2.gz JNITXAZPXYQJBC-JTSJOTPCSA-N -1 1 533.690 6.912 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc4[nH]ccc4c3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000100889078 562808476 /nfs/dbraw/zinc/80/84/76/562808476.db2.gz HWFYJXRDWZVVFT-SSEXGKCCSA-N -1 1 507.696 7.102 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCCC(=O)N2CCOCC2)(c2ccccc2)OC1=O ZINC000100967078 562808566 /nfs/dbraw/zinc/80/85/66/562808566.db2.gz JNFRNZRXVBXINX-LJAQVGFWSA-N -1 1 509.668 5.933 1 30 KKEFMM C=CC(C)(C)c1[nH]c2ccccc2c1C1C(=O)C(=O)C(c2c[nH]c3c2cccc3CCC(C)(C)OC(=O)C(F)(F)F)=C([O-])C1=O ZINC000101173178 562809642 /nfs/dbraw/zinc/80/96/42/562809642.db2.gz FSRSCWNDAYLZPP-UHFFFAOYSA-N -1 1 620.624 7.320 1 30 KKEFMM COc1ccc(C(=O)C2=C([O-])[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C2=O)C3=O)cc1O ZINC000103143519 562814478 /nfs/dbraw/zinc/81/44/78/562814478.db2.gz IVLDDQSULGRRIE-YJLUZQOUSA-N -1 1 616.839 9.362 1 30 KKEFMM COc1ccc(C([O-])=C2C(=O)[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C2=O)C3=O)cc1O ZINC000103143519 562814479 /nfs/dbraw/zinc/81/44/79/562814479.db2.gz IVLDDQSULGRRIE-YJLUZQOUSA-N -1 1 616.839 9.362 1 30 KKEFMM Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CN[C@H](CO)Cc1ccccc1)C(=O)C(=O)C3C(C)C)C(=CN[C@H](CO)Cc1ccccc1)C(=O)C(=O)C2C(C)C ZINC000150541834 562844218 /nfs/dbraw/zinc/84/42/18/562844218.db2.gz CKTQBCPTHBKRDI-GDKVXFNHSA-N -1 1 784.950 7.465 1 30 KKEFMM N#Cc1c(=O)nc(SCc2ccc(CSc3nc(-c4ccc(Br)cc4)c(C#N)c(=O)[nH]3)cc2)[n-]c1-c1ccc(Br)cc1 ZINC000150557474 562844780 /nfs/dbraw/zinc/84/47/80/562844780.db2.gz RDISRKWILNSFBY-QHCPKHFHSA-N -1 1 718.456 6.884 1 30 KKEFMM CC[C@H](c1cccc(NS(=O)(=O)c2cccc3cccnc32)c1)C1C(=O)C[C@](CC)(c2cccc([N-]S(=O)(=O)c3cccc4cccnc43)c2)OC1=O ZINC000150574550 562845255 /nfs/dbraw/zinc/84/52/55/562845255.db2.gz KGALAHFZYSZLDQ-SFLJLTPASA-N -1 1 748.883 7.943 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)C[C@@H](F)[P@](=O)([O-])O ZINC000169326257 562857732 /nfs/dbraw/zinc/85/77/32/562857732.db2.gz WKQWKIFAZPKSNF-NSJVFKKDSA-N -1 1 690.756 8.974 1 30 KKEFMM O=C1C[C@@H](c2c(Cl)ccc(-c3ccccc3Cl)c2Cl)CC([O-])=C1Sc1ccccc1Cl ZINC000473119794 562899264 /nfs/dbraw/zinc/89/92/64/562899264.db2.gz BPYHOWMZRJZIPD-ZDUSSCGKSA-N -1 1 510.269 8.976 1 30 KKEFMM COc1c2c(c(C(=O)/C=C/c3ccccc3)c([O-])c1C)OC1=Cc3c(c(C)nn3-c3ccccc3)[C@@H](O)[C@]21C ZINC000299828032 562884320 /nfs/dbraw/zinc/88/43/20/562884320.db2.gz GPNQQEUYOPZBLB-LEHXLAPASA-N -1 1 520.585 5.838 1 30 KKEFMM CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc([N-]S(=O)(=O)c2ccc3ccccc3c2)c1 ZINC000473114425 562898937 /nfs/dbraw/zinc/89/89/37/562898937.db2.gz NQZUDRUZBFMADH-UHFFFAOYSA-N -1 1 709.890 7.178 1 30 KKEFMM COc1ccc(Cl)c(SC2=C([O-])C[C@@H](c3c(Cl)ccc(-c4ccncc4)c3Cl)CC2=O)c1 ZINC000473126343 562899744 /nfs/dbraw/zinc/89/97/44/562899744.db2.gz SDPULAMZTQKNHS-CQSZACIVSA-N -1 1 506.838 7.726 1 30 KKEFMM CCCCCCCOc1cc([O-])c2c(=O)c(OCCCCCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1 ZINC000653691244 562906722 /nfs/dbraw/zinc/90/67/22/562906722.db2.gz ORASTLVRCFLNPL-PIZIKKFZSA-N -1 1 676.803 8.452 1 30 KKEFMM CN(C)c1cccc2c1cccc2S(=O)(=O)[N-]c1ccc(S[C@@H]2CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@H]23)cc1 ZINC000653694171 562906910 /nfs/dbraw/zinc/90/69/10/562906910.db2.gz BQNTUGPRWVRAJU-WCXLMNMJSA-N -1 1 642.887 7.878 1 30 KKEFMM CCOC(=O)c1c(-c2ccccc2)nc(SCc2ccc(C(=O)C=C(O)C(=O)[O-])cc2)nc1-c1ccc(OC)cc1 ZINC000653755619 562910906 /nfs/dbraw/zinc/91/09/06/562910906.db2.gz JMGKBEAYFWCBKW-UQQQWYQISA-N -1 1 570.623 5.997 1 30 KKEFMM CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C[C@H](O)[P@](=O)([O-])O ZINC000014166993 541109505 /nfs/dbraw/zinc/10/95/05/541109505.db2.gz IDMZMUPFKUHHDG-OWBDOGFTSA-N -1 1 615.792 8.217 1 30 KKEFMM C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H](O)CC([O-])(C(F)(F)F)C(F)(F)F)C[C@@H](O)C[C@@H]1O ZINC000003914504 561684439 /nfs/dbraw/zinc/68/44/39/561684439.db2.gz SVMOCCGIPIDIDM-JXGVRYCNSA-N -1 1 540.585 5.760 1 30 in-vitro KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2C(=O)N(C)C(C)(C)C2=O)cc1 ZINC000003959368 561691037 /nfs/dbraw/zinc/69/10/37/561691037.db2.gz UKRFYSFACFQMFZ-UHFFFAOYSA-N -1 1 549.715 5.206 1 30 KKEFMM CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)cc1C ZINC000026278738 561778717 /nfs/dbraw/zinc/77/87/17/561778717.db2.gz KCWAXIFWFZTOSI-GDLZYMKVSA-N -1 1 561.766 6.362 1 30 KKEFMM CCCCc1nc(SC)c(C(=O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026578256 561802923 /nfs/dbraw/zinc/80/29/23/561802923.db2.gz MQESZSLZKABOMH-UHFFFAOYSA-N -1 1 620.753 5.323 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccc(CC)cc1-c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1 ZINC000026831931 561823159 /nfs/dbraw/zinc/82/31/59/561823159.db2.gz HUGRVWVHJHWAPQ-UHFFFAOYSA-N -1 1 548.709 6.308 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccc(CC)cc1-c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1 ZINC000026831931 561823160 /nfs/dbraw/zinc/82/31/60/561823160.db2.gz HUGRVWVHJHWAPQ-UHFFFAOYSA-N -1 1 548.709 6.308 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3cccc(O)c3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1CO ZINC000027196764 561844450 /nfs/dbraw/zinc/84/44/50/561844450.db2.gz LFNYQBJJMYTMSM-WJOKGBTCSA-N -1 1 518.675 6.827 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(c3ccc(OCCO)cc3)OC2=O)c(C(C)(C)C)cc1OCCO ZINC000027198620 561844825 /nfs/dbraw/zinc/84/48/25/561844825.db2.gz LZTQURWOALGEPA-UUWRZZSWSA-N -1 1 592.754 6.372 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(N)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1CO ZINC000027199324 561844829 /nfs/dbraw/zinc/84/48/29/561844829.db2.gz CZKHEFSWANSKGH-HKBQPEDESA-N -1 1 523.739 7.128 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@](CCCC(=O)Nc2ccccc2)(c2ccccc2)OC1=O ZINC000027763395 561884346 /nfs/dbraw/zinc/88/43/46/561884346.db2.gz VLFWZOXJSSVTDO-SSEXGKCCSA-N -1 1 501.648 7.323 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)(c2ccccc2)OC1=O ZINC000027765522 561884644 /nfs/dbraw/zinc/88/46/44/561884644.db2.gz YPZAQOLOTGCUBG-YTTGMZPUSA-N -1 1 580.747 6.374 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1 ZINC000027983632 561891919 /nfs/dbraw/zinc/89/19/19/561891919.db2.gz MBLTWHSSOKWQPT-WJOKGBTCSA-N -1 1 600.730 7.105 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)NCCC)cc3c2=O)cc1 ZINC000027984763 561892046 /nfs/dbraw/zinc/89/20/46/561892046.db2.gz JPQHVIZEFLGRPP-UHFFFAOYSA-N -1 1 633.771 6.015 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)NCCC)cc3c2=O)cc1 ZINC000027984763 561892047 /nfs/dbraw/zinc/89/20/47/561892047.db2.gz JPQHVIZEFLGRPP-UHFFFAOYSA-N -1 1 633.771 6.015 1 30 KKEFMM COc1ccc(C2=CC(=O)[C@@H]3C(=O)C=C([O-])C(c4cc(-c5cc(O)c6c(=O)cc(OC)cc-6o5)ccc4OC)[C@@H]3O2)cc1 ZINC000028462565 561925516 /nfs/dbraw/zinc/92/55/16/561925516.db2.gz MFSBODFLFYAJJW-LQJZCPKCSA-N -1 1 582.561 5.541 1 30 KKEFMM COc1ccc(C2=CC(=O)[C@@H]3C(=O)C=C([O-])C(c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)[C@@H]3O2)cc1 ZINC000028462565 561925517 /nfs/dbraw/zinc/92/55/17/561925517.db2.gz MFSBODFLFYAJJW-LQJZCPKCSA-N -1 1 582.561 5.541 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(N(CC)C(C)=O)cc3c2=O)cc1 ZINC000029331670 562013849 /nfs/dbraw/zinc/01/38/49/562013849.db2.gz ONKXWUBPJCLALW-UHFFFAOYSA-N -1 1 680.893 7.117 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)c4ccccc4)cc3c2=O)cc1 ZINC000029331678 562013859 /nfs/dbraw/zinc/01/38/59/562013859.db2.gz HAWWIMOVNHHUJO-UHFFFAOYSA-N -1 1 714.910 7.996 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 ZINC000029332726 562013966 /nfs/dbraw/zinc/01/39/66/562013966.db2.gz VAPQBHAWUJUFHZ-UHFFFAOYSA-N -1 1 640.784 6.652 1 30 KKEFMM CCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(-c3nc(=O)o[n-]3)cc2)CC1 ZINC000036176035 562049239 /nfs/dbraw/zinc/04/92/39/562049239.db2.gz HFNCDTLLKXJJMV-UHFFFAOYSA-N -1 1 526.766 7.462 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000038155916 562068160 /nfs/dbraw/zinc/06/81/60/562068160.db2.gz LHODDMCEAJNCOY-WJOKGBTCSA-N -1 1 599.746 7.138 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NC(=O)CC(C)(C)C ZINC000038156463 562068247 /nfs/dbraw/zinc/06/82/47/562068247.db2.gz XMLBBORVZRNLDV-MGBGTMOVSA-N -1 1 567.792 8.209 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000038155927 562068273 /nfs/dbraw/zinc/06/82/73/562068273.db2.gz FDHGTZHQDKYHEJ-XIFFEERXSA-N -1 1 627.800 7.774 1 30 KKEFMM CCCC[C@@H]1CCC[C@@H]2C#C[C@@H](c3ccccc3)c3c(cc(OC)c(O)c3CCc3ccccc3)CCC([O-])=CC(=O)[C@H]2C1 ZINC000085638319 560067528 /nfs/dbraw/zinc/06/75/28/560067528.db2.gz XJVRIBRQRWPQGN-BPPHGLEQSA-N -1 1 590.804 8.409 1 30 biogenic,in-vitro KKEFMM CCCC[C@H]1CCC[C@@H]2C#C[C@@H](c3ccccc3CCC(C)C)c3cc(O)c(OC)cc3CCC([O-])=CC(=O)[C@H]2C1 ZINC000085631569 560067952 /nfs/dbraw/zinc/06/79/52/560067952.db2.gz OPJFSMPYNXJUND-XIIGQTTJSA-N -1 1 556.787 8.212 1 30 biogenic,in-vitro KKEFMM O=C([O-])CCN1CCc2c(c3ccccc3n2Cc2cccc(C#Cc3ccc4ccc(Cl)cc4n3)c2)C1 ZINC000043120932 562646157 /nfs/dbraw/zinc/64/61/57/562646157.db2.gz CXFFELALVSSYDD-UHFFFAOYSA-N -1 1 520.032 6.124 1 30 KKEFMM CC(C)(C)C#C[C@H](CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)[O-])[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000043194398 562646707 /nfs/dbraw/zinc/64/67/07/562646707.db2.gz IALNJMQIZBSHQV-QWFCFKBJSA-N -1 1 513.469 6.939 1 30 KKEFMM CCCCCCCCCCP(=O)([O-])O[C@H](COCCCCCCCCCC(=O)OC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000043279092 562647363 /nfs/dbraw/zinc/64/73/63/562647363.db2.gz GUBMPMUEZUKTNI-MUUNZHRXSA-O -1 1 646.760 6.848 1 30 KKEFMM CCCCCCCCCC[P@](=O)([O-])O[C@H](COCCCCCCCCCC(=O)OC)COP(=O)([O-])OCC[N+](C)(C)C ZINC000043279092 562647362 /nfs/dbraw/zinc/64/73/62/562647362.db2.gz GUBMPMUEZUKTNI-MUUNZHRXSA-O -1 1 646.760 6.848 1 30 KKEFMM CCCCCCCCCCP(=O)([O-])O[C@H](COCCCCCCCCCC(=O)OC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000043279092 562647364 /nfs/dbraw/zinc/64/73/64/562647364.db2.gz GUBMPMUEZUKTNI-MUUNZHRXSA-O -1 1 646.760 6.848 1 30 KKEFMM CCCCCCCCCCOC(=O)CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC[P@](=O)([O-])O ZINC000043397088 562648208 /nfs/dbraw/zinc/64/82/08/562648208.db2.gz DCLCDQMUGHFQPL-HHHXNRCGSA-N -1 1 546.645 5.180 1 30 KKEFMM CCCCCCCCCCOC(=O)CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]CP(=O)([O-])[O-] ZINC000043397088 562648209 /nfs/dbraw/zinc/64/82/09/562648209.db2.gz DCLCDQMUGHFQPL-HHHXNRCGSA-N -1 1 546.645 5.180 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)C[C@@H](F)[P@](=O)([O-])O ZINC000044145911 562652460 /nfs/dbraw/zinc/65/24/60/562652460.db2.gz MSVXGQOQKOIRKG-DITALETJSA-N -1 1 650.813 8.658 1 30 KKEFMM C=C(C)c1cc2c(oc3cc(O)c(CC=C(C)C)c(O)c3c2=O)c2c1C(=O)C([O-])=C(CC=C(C)C)C2=O ZINC000049089787 562664443 /nfs/dbraw/zinc/66/44/43/562664443.db2.gz DSVHQYRQFHXUGW-UHFFFAOYSA-N -1 1 500.547 6.447 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)OCCCO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-] ZINC000049679355 562668840 /nfs/dbraw/zinc/66/88/40/562668840.db2.gz BZWCJGOYMPDERD-QFIPXVFZSA-N -1 1 509.621 5.727 1 30 KKEFMM C=CCCOc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(OCCC=C)c(OC)c1)[C@H](CO)O3)c(O)c2=O ZINC000049694905 562669889 /nfs/dbraw/zinc/66/98/89/562669889.db2.gz JGWZSZSEHHNPCR-IUDBTDONSA-N -1 1 588.609 5.663 1 30 KKEFMM C=CCCOc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(OCCC=C)c(OC)c1)[C@@H](CO)O3)c(O)c2=O ZINC000049694906 562669980 /nfs/dbraw/zinc/66/99/80/562669980.db2.gz JGWZSZSEHHNPCR-AKGWNBJDSA-N -1 1 588.609 5.663 1 30 KKEFMM C=C(C)CC[C@@H](C[C@]12C[C@H]3[C@@H](C=C(C)C)[C@](C(=O)c4ccc([O-])c(O)c4)(C(=O)[C@@](CC=C(C)C)(C1=O)C3(C)C)C2=O)C(=C)C ZINC000049780541 562681851 /nfs/dbraw/zinc/68/18/51/562681851.db2.gz DKHLFUGLTCKVOA-XGNMTVMTSA-N -1 1 600.796 7.898 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1ccccc1Br)C2=O ZINC000049784176 562683479 /nfs/dbraw/zinc/68/34/79/562683479.db2.gz IKUWWHRUOPSYGB-UHFFFAOYSA-N -1 1 558.561 8.417 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1ccc(C(=O)OC)cc1)C2=O ZINC000049785241 562683975 /nfs/dbraw/zinc/68/39/75/562683975.db2.gz BDRVTFHSCHWCFC-UHFFFAOYSA-N -1 1 537.701 7.441 1 30 KKEFMM C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCCNC(=O)[N-]S(=O)(=O)CCCC(F)(F)C(F)(F)F ZINC000049938375 562695223 /nfs/dbraw/zinc/69/52/23/562695223.db2.gz VQGMWAZLORNZCQ-GGXMVOPNSA-N -1 1 680.802 8.177 1 30 KKEFMM C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCCNC([O-])=NS(=O)(=O)CCCC(F)(F)C(F)(F)F ZINC000049938375 562695224 /nfs/dbraw/zinc/69/52/24/562695224.db2.gz VQGMWAZLORNZCQ-GGXMVOPNSA-N -1 1 680.802 8.177 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000058534322 562698691 /nfs/dbraw/zinc/69/86/91/562698691.db2.gz NOOQOYNFUCWYFD-XIFFEERXSA-N -1 1 644.255 8.289 1 30 KKEFMM COc1cc(C(=O)/C=C/c2ccccc2)cc(CN2CCN(c3ccc(C(=O)/C=C/c4ccccc4)cc3)CC2)c1[O-] ZINC000066066556 562709401 /nfs/dbraw/zinc/70/94/01/562709401.db2.gz GJCGUSDHKGQGHO-KLCVKJMQSA-N -1 1 558.678 6.515 1 30 KKEFMM C=C(C)[C@@H](C)c1cc(C(=O)/C=C/c2cc(Br)c(O[C@H]3CCCCO3)cc2OC)ccc1[O-] ZINC000071411217 562720184 /nfs/dbraw/zinc/72/01/84/562720184.db2.gz ZCPZTASRMQSNMO-HKFUIWFESA-N -1 1 501.417 6.644 1 30 KKEFMM C=C(C)[C@@H]1CC[C@]2([C@H](O)c3nn[n-]c3C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000072178536 562732076 /nfs/dbraw/zinc/73/20/76/562732076.db2.gz WJZFEOKBGBDAJQ-TXQGAAIBSA-N -1 1 609.852 7.214 1 30 KKEFMM C=C(C)[C@@H]1CC[C@]2([C@H](O)c3[n-]nnc3C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000072178536 562732077 /nfs/dbraw/zinc/73/20/77/562732077.db2.gz WJZFEOKBGBDAJQ-TXQGAAIBSA-N -1 1 609.852 7.214 1 30 KKEFMM C=C(C)[C@@H]1CC[C@]2([C@H](O)c3n[n-]nc3C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000072178536 562732078 /nfs/dbraw/zinc/73/20/78/562732078.db2.gz WJZFEOKBGBDAJQ-TXQGAAIBSA-N -1 1 609.852 7.214 1 30 KKEFMM C=C(C)[C@@H]1CC[C@]2([C@H](O)c3[n-]nc(C(=O)OCC)c3C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000072178920 562732204 /nfs/dbraw/zinc/73/22/04/562732204.db2.gz NJEBSYCKYICSGC-SFONPOOHSA-N -1 1 680.927 7.761 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2cnc3ccccc32)c1 ZINC000084738814 562751924 /nfs/dbraw/zinc/75/19/24/562751924.db2.gz NYEJISGUXQXOAU-UHFFFAOYSA-N -1 1 553.706 6.266 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2ccnc2)c1 ZINC000084738809 562751951 /nfs/dbraw/zinc/75/19/51/562751951.db2.gz KOVZOWCOIHNZDS-UHFFFAOYSA-N -1 1 503.646 5.112 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(C(C)=O)c2ccc(C)cc2)c1 ZINC000084741643 562752170 /nfs/dbraw/zinc/75/21/70/562752170.db2.gz CDSCWLZVLPSDFC-UHFFFAOYSA-N -1 1 556.750 6.895 1 30 KKEFMM CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)[N-]c3ncccc3Cl)cc2C#N)cc1 ZINC000095583530 562772946 /nfs/dbraw/zinc/77/29/46/562772946.db2.gz MJYIYWCGERMPQF-UHFFFAOYSA-N -1 1 547.946 6.102 1 30 KKEFMM O=C(c1ccccc1Cc1cccs1)N(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)[P@](=O)([O-])O ZINC000096273647 562794596 /nfs/dbraw/zinc/79/45/96/562794596.db2.gz RNHFOWGQTCFQEC-FQEVSTJZSA-N -1 1 500.340 5.786 1 30 KKEFMM CCOc1cc([C@H](Nc2ccc3cnccc3c2)C(=O)[N-]S(=O)(=O)c2ccccc2S(C)(=O)=O)ccc1OC(C)C ZINC000096284591 562795226 /nfs/dbraw/zinc/79/52/26/562795226.db2.gz ZDPIURLELGMDQA-NDEPHWFRSA-N -1 1 597.715 5.323 1 30 KKEFMM Cc1c(C#N)c2nc3ccc(C(=O)[O-])cc3n2c(N2CCN(c3ccccc3F)CC2)c1CCN1CCN(c2ccccc2F)CC1 ZINC000098083521 562805440 /nfs/dbraw/zinc/80/54/40/562805440.db2.gz ZZDXAPZCKZRPAC-UHFFFAOYSA-N -1 1 635.719 5.335 1 30 KKEFMM N#Cc1ccc(S(=O)(=O)Nc2cccc([C@H](c3c([O-])cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)cc1 ZINC000100830352 562808156 /nfs/dbraw/zinc/80/81/56/562808156.db2.gz LRXJDFZFCDVFAB-GDLZYMKVSA-N -1 1 544.673 6.244 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C#N)cc1 ZINC000100985930 562808588 /nfs/dbraw/zinc/80/85/88/562808588.db2.gz JNSPDICZHPJURU-UMSFTDKQSA-N -1 1 634.820 7.507 1 30 KKEFMM CCCOc1ccc(C(=O)C2=C([O-])[C@]3(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]3(C)CCC=C(C)C)C2=O)cc1O ZINC000103143531 562814471 /nfs/dbraw/zinc/81/44/71/562814471.db2.gz ZDBIGUFOXBLSLG-PPTSMVLFSA-N -1 1 644.893 10.142 1 30 KKEFMM CCCOc1ccc(C([O-])=C2C(=O)[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C2=O)C3=O)cc1O ZINC000103143531 562814472 /nfs/dbraw/zinc/81/44/72/562814472.db2.gz ZDBIGUFOXBLSLG-PPTSMVLFSA-N -1 1 644.893 10.142 1 30 KKEFMM CC(C)=CCC/C(C)=C/C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O ZINC000103267989 562822610 /nfs/dbraw/zinc/82/26/10/562822610.db2.gz WBBLTYZSPRMLOP-QHHXVQFASA-N -1 1 602.812 9.059 1 30 KKEFMM CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)[N-][C@@H](C)C(F)(F)F)cn1)n2-c1ccc(F)cn1 ZINC000103270442 562822910 /nfs/dbraw/zinc/82/29/10/562822910.db2.gz RYSIDMJUSXQEQJ-ZDUSSCGKSA-N -1 1 535.498 5.029 1 30 KKEFMM Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)[N-][C@@H](C)C(F)(F)F)cn1)n2-c1cccs1 ZINC000103270474 562822956 /nfs/dbraw/zinc/82/29/56/562822956.db2.gz NJVHJOKCZXWYCW-ZDUSSCGKSA-N -1 1 508.522 5.302 1 30 KKEFMM CCCOc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(F)c(C(F)(F)F)c1)n2Cc1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000150545493 562844409 /nfs/dbraw/zinc/84/44/09/562844409.db2.gz HRTZGQKOWDJYQX-QYVLQNAGSA-N -1 1 636.532 5.991 1 30 KKEFMM CCCOc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(F)c(C(F)(F)F)c1)n2Cc1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000150545493 562844410 /nfs/dbraw/zinc/84/44/10/562844410.db2.gz HRTZGQKOWDJYQX-QYVLQNAGSA-N -1 1 636.532 5.991 1 30 KKEFMM CC(C)C(=O)c1c(O)c([C@@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c([O-])c([C@@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O ZINC000150549655 562844536 /nfs/dbraw/zinc/84/45/36/562844536.db2.gz BIHONVMOJSPPFL-RTBURBONSA-N -1 1 668.824 7.154 1 30 KKEFMM C[C@H](CCCCCCCCC(=O)CCCCCCCCC[C@H](O)CO)C([O-])=C1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O ZINC000169297080 562852491 /nfs/dbraw/zinc/85/24/91/562852491.db2.gz PTFXIKSSFZFPSE-TZFWCWEWSA-N -1 1 587.798 6.004 1 30 KKEFMM CC(C)=CCC/C(C)=C/C[C@H]1C[C@]2(CC=C(C)C)C(=O)C(=C([O-])c3cccc(O)c3)C(=O)[C@@](CC=C(C)C)(C2=O)C1(C)C ZINC000169308862 562854203 /nfs/dbraw/zinc/85/42/03/562854203.db2.gz RGMBIPZRCRBSEK-HHIUPYQKSA-N -1 1 586.813 9.353 1 30 KKEFMM COc1c2c(c(C(=O)/C=C/c3ccccc3)c([O-])c1C)OC1=Cc3c(c(C)nn3-c3ccccc3)C[C@]3(CO3)[C@]21C ZINC000299836495 562887195 /nfs/dbraw/zinc/88/71/95/562887195.db2.gz NKRUCYUFZVGAEF-NIZKTEBQSA-N -1 1 546.623 6.116 1 30 KKEFMM Cc1ccc(-n2cc(COc3ccc(/C=C/C(=O)c4cc5c(cc4[O-])OC(C)(C)CC5)cc3)nn2)cc1Br ZINC000299859969 562892844 /nfs/dbraw/zinc/89/28/44/562892844.db2.gz IROHZZRXBXHBJS-YRNVUSSQSA-N -1 1 574.475 6.623 1 30 KKEFMM CC(=O)c1ccc(-n2cc(COc3ccc(C=CC(=O)c4ccc5c(c4[O-])CCC(C)(C)O5)cc3)nn2)cc1 ZINC000299864207 562894056 /nfs/dbraw/zinc/89/40/56/562894056.db2.gz QUGZNTJEWSOGFY-MKMNVTDBSA-N -1 1 523.589 5.754 1 30 KKEFMM O=C1C[C@H](c2c(Cl)ccc(-c3ccccc3Cl)c2Cl)CC([O-])=C1Sc1ccccc1Cl ZINC000473119779 562899293 /nfs/dbraw/zinc/89/92/93/562899293.db2.gz BPYHOWMZRJZIPD-CYBMUJFWSA-N -1 1 510.269 8.976 1 30 KKEFMM O=C1C[C@H](c2c(Cl)ccc(N3CCN(C4COC4)CC3)c2Cl)CC([O-])=C1Sc1ccccc1Cl ZINC000473123163 562899519 /nfs/dbraw/zinc/89/95/19/562899519.db2.gz KSOBRLFTYCYMBG-OAHLLOKOSA-N -1 1 539.912 6.176 1 30 KKEFMM O=S(=O)([N-]c1ccc(F)c(C#Cc2cnc3n[nH]c(-c4cccc(Cl)c4)c3c2)c1F)c1cccnc1 ZINC000473129462 562900046 /nfs/dbraw/zinc/90/00/46/562900046.db2.gz GVNURFFMXXNZAQ-UHFFFAOYSA-N -1 1 521.936 5.152 1 30 KKEFMM COc1ccc(C2=C(C(=O)c3ccc(O)cc3)C(=O)O/C2=C\c2ccc([O-])c(Br)c2)cc1Br ZINC000473132454 562900252 /nfs/dbraw/zinc/90/02/52/562900252.db2.gz SSXALUCDCRZXNU-NHDPSOOVSA-N -1 1 572.205 5.866 1 30 KKEFMM O=S(=O)([N-]c1ccc(F)c(C#Cc2cnc3n[nH]c(-c4ccccc4Cl)c3c2)c1F)c1cccnc1 ZINC000473133133 562900373 /nfs/dbraw/zinc/90/03/73/562900373.db2.gz YBBCRBQMANVTPM-UHFFFAOYSA-N -1 1 521.936 5.152 1 30 KKEFMM C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(Nc3ccc(OC)cc3)cc(=O)[n-]2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000474609689 562905628 /nfs/dbraw/zinc/90/56/28/562905628.db2.gz SNULQJQARNMXCC-UBULBGNSSA-N -1 1 609.789 5.933 1 30 KKEFMM CCCCCCCOc1cc([O-])c2c(=O)c(OCCCCCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1 ZINC000653691245 562906734 /nfs/dbraw/zinc/90/67/34/562906734.db2.gz ORASTLVRCFLNPL-UNVMMQEESA-N -1 1 676.803 8.452 1 30 KKEFMM COc1ccc(CCC([O-])=C2C(=O)C(CC=C(C)C)=C3OC(C)(C)C=C[C@]3(CC=C(C)C)C2=O)cc1O ZINC000653771428 562911843 /nfs/dbraw/zinc/91/18/43/562911843.db2.gz ZENXIXUHFOLCLO-WJOKGBTCSA-N -1 1 506.639 6.615 1 30 KKEFMM COc1ccc(CCC(=O)C2=C([O-])[C@@]3(CC=C(C)C)C=CC(C)(C)OC3=C(CC=C(C)C)C2=O)cc1O ZINC000653771428 562911844 /nfs/dbraw/zinc/91/18/44/562911844.db2.gz ZENXIXUHFOLCLO-WJOKGBTCSA-N -1 1 506.639 6.615 1 30 KKEFMM Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1 ZINC000653856205 562915742 /nfs/dbraw/zinc/91/57/42/562915742.db2.gz GMICIQIMXRZDBS-UHFFFAOYSA-N -1 1 614.486 6.160 1 30 KKEFMM CC(C)(C)OC(=O)NCCCN[C@H](c1ccc(Cl)cc1Cl)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000653867723 562916287 /nfs/dbraw/zinc/91/62/87/562916287.db2.gz CRCIACHVBCKEIY-HXUWFJFHSA-N -1 1 505.398 5.430 1 30 KKEFMM CC(C)(C)OC(=O)NCCCN[C@@H](c1ccc(Cl)cc1Cl)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000653867722 562916301 /nfs/dbraw/zinc/91/63/01/562916301.db2.gz CRCIACHVBCKEIY-FQEVSTJZSA-N -1 1 505.398 5.430 1 30 KKEFMM C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](OCc1cn([C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])nn1)c1ccnc2ccc(OC)cc21 ZINC000653890353 562917237 /nfs/dbraw/zinc/91/72/37/562917237.db2.gz ZRZMHHKLEKJRPW-VQXNZERSSA-N -1 1 592.700 5.339 1 30 KKEFMM C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCc1cn([C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])nn1)c1ccnc2ccc(OC)cc21 ZINC000653890353 562917238 /nfs/dbraw/zinc/91/72/38/562917238.db2.gz ZRZMHHKLEKJRPW-VQXNZERSSA-N -1 1 592.700 5.339 1 30 KKEFMM CCOC(=O)c1c(N)n(/N=C(\C)c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)c(=O)c(C#N)c1-c1ccccc1Cl ZINC000653895465 562917364 /nfs/dbraw/zinc/91/73/64/562917364.db2.gz VRPDZFZMFWWQIM-KVAAJVFYSA-N -1 1 624.506 5.526 1 30 KKEFMM CC(C)=CC[C@@H]1C[C@]23C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c4ccc([O-])c(O)c4)=C2OC1(C)C)C3=O ZINC000049780542 565113451 /nfs/dbraw/zinc/11/34/51/565113451.db2.gz KXTNVBQRLRYVCO-MWVHARJDSA-N -1 1 602.812 8.589 1 30 biogenic,in-vitro KKEFMM CCC1C=C2C(=N1)N1CCN[C@@H](C#C[C@@H](c3c([O-])c(OC)c(OCCCO)c4c(=O)cc(-c5ccc(O)cc5)oc43)Cc3cccc2c3)C1 ZINC000150350027 565202593 /nfs/dbraw/zinc/20/25/93/565202593.db2.gz RZQVBYCGGJFXAS-IAPPQJPRSA-N -1 1 660.747 5.106 1 30 biogenic,in-vitro KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N(C)CCCC)cc1 ZINC000003959349 561690970 /nfs/dbraw/zinc/69/09/70/561690970.db2.gz XDNFECHQAXCMSD-UHFFFAOYSA-N -1 1 522.733 5.834 1 30 KKEFMM COc1cc(/C=N\c2nc(-c3ccc([N-]S(=O)(=O)c4ccc(Cl)c(OC)c4)cc3)cs2)ccc1O ZINC000005579457 561696764 /nfs/dbraw/zinc/69/67/64/561696764.db2.gz IKPGTGWYZWKNEJ-ZMFRSBBQSA-N -1 1 530.027 5.738 1 30 KKEFMM CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)cc1C ZINC000026285111 561779568 /nfs/dbraw/zinc/77/95/68/561779568.db2.gz RWVVNADMIPQITL-GDLZYMKVSA-N -1 1 577.765 6.067 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3csc(C(C)C)n3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000026393910 561786400 /nfs/dbraw/zinc/78/64/00/561786400.db2.gz IJBXUSMBOLFYLH-NDEPHWFRSA-N -1 1 517.757 7.201 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ncsc3C(C)C)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000026395308 561786810 /nfs/dbraw/zinc/78/68/10/561786810.db2.gz NDTCITREMDWTMD-MUUNZHRXSA-N -1 1 517.757 7.201 1 30 KKEFMM CCCCc1nc(SCC(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026399839 561788043 /nfs/dbraw/zinc/78/80/43/561788043.db2.gz JJYRPTVJIWGQFX-UHFFFAOYSA-N -1 1 612.696 5.896 1 30 KKEFMM CCCCc1nc(SC)c([C@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026577486 561801750 /nfs/dbraw/zinc/80/17/50/561801750.db2.gz RQNPAXNBHPAQKT-YTTGMZPUSA-N -1 1 636.796 5.348 1 30 KKEFMM CCCc1nc(SC)c([C@@](O)(CC)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026577479 561801789 /nfs/dbraw/zinc/80/17/89/561801789.db2.gz VHKABADSXRJRMN-YTTGMZPUSA-N -1 1 636.796 5.348 1 30 KKEFMM CCCc1nc(SC)c([C@](O)(C(=O)[O-])c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026579438 561804732 /nfs/dbraw/zinc/80/47/32/561804732.db2.gz PWKBTHNPYPRDRT-BHVANESWSA-N -1 1 684.840 5.986 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nn(-c3ccccc3C(F)(F)F)c2=O)cc1 ZINC000026718100 561814568 /nfs/dbraw/zinc/81/45/68/561814568.db2.gz BCSNTIJHQVSLMI-UHFFFAOYSA-N -1 1 630.689 6.530 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nn(-c3ccccc3C(F)(F)F)c2=O)cc1 ZINC000026718100 561814570 /nfs/dbraw/zinc/81/45/70/561814570.db2.gz BCSNTIJHQVSLMI-UHFFFAOYSA-N -1 1 630.689 6.530 1 30 KKEFMM COc1cc(C(C)(C)C)c(SC2=C([O-])C[C@](CCc3ccccc3)(c3ccccc3)OC2=O)cc1C ZINC000027200472 561845063 /nfs/dbraw/zinc/84/50/63/561845063.db2.gz BWZOJLJNKMPFDX-WJOKGBTCSA-N -1 1 502.676 7.638 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@](CCCCC(=O)NCCc2ccccc2)(c2ccccc2)OC1=O ZINC000027763248 561884381 /nfs/dbraw/zinc/88/43/81/561884381.db2.gz DKZRBSLFPXJQNM-MGBGTMOVSA-N -1 1 543.729 7.433 1 30 KKEFMM CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)Nc2ccccc2)cc1 ZINC000027885674 561889467 /nfs/dbraw/zinc/88/94/67/561889467.db2.gz RSQKLNPEVRMWQM-UHFFFAOYSA-N -1 1 608.764 7.293 1 30 KKEFMM CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])Nc2ccccc2)cc1 ZINC000027885674 561889468 /nfs/dbraw/zinc/88/94/68/561889468.db2.gz RSQKLNPEVRMWQM-UHFFFAOYSA-N -1 1 608.764 7.293 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1cccc(C#N)c1 ZINC000027903702 561891202 /nfs/dbraw/zinc/89/12/02/561891202.db2.gz DACRHJBQVLQXCH-UUWRZZSWSA-N -1 1 618.821 7.801 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 ZINC000027984242 561892052 /nfs/dbraw/zinc/89/20/52/561892052.db2.gz YLAOXHKOLOBCEH-UHFFFAOYSA-N -1 1 578.647 5.392 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 ZINC000027984242 561892053 /nfs/dbraw/zinc/89/20/53/561892053.db2.gz YLAOXHKOLOBCEH-UHFFFAOYSA-N -1 1 578.647 5.392 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)Cn1ccnc1 ZINC000027992103 561893210 /nfs/dbraw/zinc/89/32/10/561893210.db2.gz ICRXSNRCLLYTDN-GDLZYMKVSA-N -1 1 585.748 5.794 1 30 KKEFMM COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000028569752 561938337 /nfs/dbraw/zinc/93/83/37/561938337.db2.gz CQROJTWBKHLEEF-UHFFFAOYSA-N -1 1 690.844 6.433 1 30 KKEFMM CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc(O)c(O)c3)=C([O-])[C@]1(CC=C(C)C)C2=O ZINC000028638933 561942394 /nfs/dbraw/zinc/94/23/94/561942394.db2.gz QKKRBNPMUBNTPA-ZZEFGTIFSA-N -1 1 602.812 9.059 1 30 KKEFMM CN(Cc1cc(Cl)cc(-c2cc(-c3cc(C(F)(F)F)ccc3Cl)c(C#N)c(=O)[n-]2)c1[O-])C(=O)C1CC[NH2+]CC1 ZINC000028821586 561966385 /nfs/dbraw/zinc/96/63/85/561966385.db2.gz QHEKGIRBBMPYLJ-UHFFFAOYSA-N -1 1 579.406 5.982 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C(=O)c2ccccc2)c2ccc(C)cc2)cc1 ZINC000028877049 561975926 /nfs/dbraw/zinc/97/59/26/561975926.db2.gz QDVBDABJANLEDJ-UHFFFAOYSA-N -1 1 618.821 8.188 1 30 KKEFMM O=C(/C=C/c1ccc([O-])c(Br)c1)c1cccc(C(=O)/C=C/c2ccc(O)c(Br)c2)c1 ZINC000029051401 561994398 /nfs/dbraw/zinc/99/43/98/561994398.db2.gz OWFIGKJKWAPSAZ-KBXRYBNXSA-N -1 1 528.196 6.415 1 30 KKEFMM CCCCCCCC(=O)[N-]S(=O)(=O)Nc1ccccc1-c1ccc(Cn2c(C(=O)[O-])c[nH+]c2CCCC)cc1 ZINC000036176286 562049218 /nfs/dbraw/zinc/04/92/18/562049218.db2.gz DGWJOAAMYSRFCC-UHFFFAOYSA-N -1 1 554.713 5.773 1 30 KKEFMM CCCCCCCCCCCCCCc1c(=O)c2c([O-])cc(OC)c(OC)c2oc1-c1ccc(O)c(O)c1 ZINC000036222847 562051723 /nfs/dbraw/zinc/05/17/23/562051723.db2.gz CUFISTOPGNOINI-UHFFFAOYSA-N -1 1 526.670 7.838 1 30 KKEFMM C[C@H](c1cc[n+]([O-])cc1)[C@@H](c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268715 562052709 /nfs/dbraw/zinc/05/27/09/562052709.db2.gz ODBDVZDFRNCOCN-XCLFUZPHSA-N -1 1 587.410 6.771 1 30 KKEFMM [O-][n+]1ccc(C[C@H](c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)c(CO)c1 ZINC000036268723 562052759 /nfs/dbraw/zinc/05/27/59/562052759.db2.gz AGEAXLPBKHYYJE-GOSISDBHSA-N -1 1 603.409 5.702 1 30 KKEFMM CCCCCCCCCCCCCCCCCCN(C)S(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036330849 562056023 /nfs/dbraw/zinc/05/60/23/562056023.db2.gz FDUQKWHMOSSTLO-UHFFFAOYSA-N -1 1 565.909 9.493 1 30 KKEFMM CCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036330851 562056075 /nfs/dbraw/zinc/05/60/75/562056075.db2.gz LZVGQASTEBPKJE-UHFFFAOYSA-N -1 1 579.936 9.883 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1 ZINC000038155907 562068116 /nfs/dbraw/zinc/06/81/16/562068116.db2.gz MJYXPDQIKRBDOY-MGBGTMOVSA-N -1 1 609.810 7.635 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1 ZINC000038155933 562068228 /nfs/dbraw/zinc/06/82/28/562068228.db2.gz SUHHNRIIYRQSGN-XIFFEERXSA-N -1 1 610.794 7.602 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3scnc3C(C)C)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000038146815 562065403 /nfs/dbraw/zinc/06/54/03/562065403.db2.gz ZLZGIYAFITZTMM-MUUNZHRXSA-N -1 1 517.757 7.201 1 30 KKEFMM CC(=O)Nc1cc(C(C)(C)C)c(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)cc1C ZINC000038146836 562065429 /nfs/dbraw/zinc/06/54/29/562065429.db2.gz BANWIIYEZIVJLD-GDLZYMKVSA-N -1 1 511.684 6.793 1 30 KKEFMM CCN(Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000038149637 562066009 /nfs/dbraw/zinc/06/60/09/562066009.db2.gz DPUDSUKLVWJOHF-UHFFFAOYSA-N -1 1 526.399 7.008 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)c2nccs2)cc1 ZINC000038804893 562072330 /nfs/dbraw/zinc/07/23/30/562072330.db2.gz MWKFWPZPXGZYPD-UHFFFAOYSA-N -1 1 506.671 5.721 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)NC2CCCCC2)cc1 ZINC000040412164 562075329 /nfs/dbraw/zinc/07/53/29/562075329.db2.gz MJWCTZOPPOKAEA-UHFFFAOYSA-N -1 1 520.717 6.096 1 30 KKEFMM CCCCCCCCCCCCn1nnc([C@@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)c2nn[n-]n2)n1 ZINC000043273771 562647279 /nfs/dbraw/zinc/64/72/79/562647279.db2.gz XDIKYYFOVGUYKR-DEOSSOPVSA-N -1 1 523.730 6.125 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCCCCC)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000043562153 562649792 /nfs/dbraw/zinc/64/97/92/562649792.db2.gz RNBGRVYUFKXXCC-XZWHSSHBSA-N -1 1 569.764 7.303 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCCC)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000043569518 562649837 /nfs/dbraw/zinc/64/98/37/562649837.db2.gz AWEJJSWIKUDSSB-IZLXSDGUSA-N -1 1 541.710 6.523 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)C[C@@H](O)[P@](=O)([O-])O ZINC000044138147 562652426 /nfs/dbraw/zinc/65/24/26/562652426.db2.gz UJCRVHXQBCMVRP-NHZFLZHXSA-N -1 1 648.822 7.681 1 30 KKEFMM CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](C)C1=C([O-])C(=O)c2c(ccc3c2CCCC3(C)C)C1=O ZINC000044305525 562653462 /nfs/dbraw/zinc/65/34/62/562653462.db2.gz ZDZOJQPZBICBMD-MEOKJUQFSA-N -1 1 578.834 9.708 1 30 biogenic,in-vitro KKEFMM CCCCCCCCCCCCCCCCOC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000049762295 562676472 /nfs/dbraw/zinc/67/64/72/562676472.db2.gz OTWPZTWMRCYFEY-UHFFFAOYSA-N -1 1 536.709 8.569 1 30 KKEFMM CCCCCCCCCCCCCCCCOC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049762295 562676473 /nfs/dbraw/zinc/67/64/73/562676473.db2.gz OTWPZTWMRCYFEY-UHFFFAOYSA-N -1 1 536.709 8.569 1 30 KKEFMM CCCCCCCCCCCCCCCCCCNC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000049762414 562676531 /nfs/dbraw/zinc/67/65/31/562676531.db2.gz UESVIKXUQPDQCL-UHFFFAOYSA-N -1 1 563.779 8.922 1 30 KKEFMM CCCCCCCCCCCCCCCCCCNC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049762414 562676532 /nfs/dbraw/zinc/67/65/32/562676532.db2.gz UESVIKXUQPDQCL-UHFFFAOYSA-N -1 1 563.779 8.922 1 30 KKEFMM CCCCCCCCCCCCCCCCCCN1CCN(C(=O)Nc2ccc(Cc3nc(=O)o[n-]3)cc2)CC1 ZINC000049784954 562683896 /nfs/dbraw/zinc/68/38/96/562683896.db2.gz OJYCCVFBPRISCN-UHFFFAOYSA-N -1 1 555.808 7.365 1 30 KKEFMM CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000049841636 562688506 /nfs/dbraw/zinc/68/85/06/562688506.db2.gz URQWPAIEAAFAPW-QXUSSCGESA-N -1 1 739.914 5.906 1 30 KKEFMM CCCCCCCCCCCCCCCCCCOC[C@H](CC[P@](=O)([O-])O[C@@H]1[C@H](O)C[C@@H](O)[C@H](O)[C@@H]1O)OC ZINC000058487103 562698140 /nfs/dbraw/zinc/69/81/40/562698140.db2.gz QRWNOVRSKZMLCK-DNTGUBLBSA-N -1 1 582.756 5.088 1 30 KKEFMM C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CC1=C([O-])C2=C(O)C(=O)C(c3ccc(O)cc3)OC2=CC1=O ZINC000059764053 562702239 /nfs/dbraw/zinc/70/22/39/562702239.db2.gz VLQNALFJVBGYOK-ACVGDBMHSA-N -1 1 558.715 8.350 1 30 KKEFMM O=C(/C(=C\c1ccc(Br)c([O-])c1)Sc1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000064503778 562706101 /nfs/dbraw/zinc/70/61/01/562706101.db2.gz UKGLYQUMZIHMRZ-UDWIEESQSA-N -1 1 569.112 7.696 1 30 KKEFMM O=C(/C(=C\c1ccc(Br)c([O-])c1)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000064516600 562706557 /nfs/dbraw/zinc/70/65/57/562706557.db2.gz KCJJLLWHRPTTDP-UDWIEESQSA-N -1 1 601.110 6.377 1 30 KKEFMM COc1cc(C(=O)/C=C/c2sccc2C)cc(CN2CCN(c3ccc(C(=O)/C=C/c4sccc4C)cc3)CC2)c1[O-] ZINC000066097968 562710851 /nfs/dbraw/zinc/71/08/51/562710851.db2.gz HIGHIXWWQNCOLD-GFULKKFKSA-N -1 1 598.790 7.255 1 30 KKEFMM CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(c3ccccc3)OC2=O)cc1C ZINC000070454668 562716382 /nfs/dbraw/zinc/71/63/82/562716382.db2.gz NYQHZPQOGYQTED-JGCGQSQUSA-N -1 1 611.782 6.568 1 30 KKEFMM COc1cc([O-])c(Br)cc1/C=C/C(=O)c1ccc(OC(=O)c2ccc(Br)cc2)cc1 ZINC000071340424 562719733 /nfs/dbraw/zinc/71/97/33/562719733.db2.gz ASTOROSWGJHLFE-IZZDOVSWSA-N -1 1 532.184 6.041 1 30 KKEFMM Cc1cc2c(cc1[O-])C1=C(C3=C4C(=CC(=O)c5cc(C)c(O)cc54)C(C)(C)C3=O)C(=O)C(C)(C)C1=CC2=O ZINC000084651905 562746347 /nfs/dbraw/zinc/74/63/47/562746347.db2.gz XEKMHELKONVJIX-UHFFFAOYSA-N -1 1 506.554 5.385 1 30 KKEFMM COc1cccc(/C=C/C(=O)C(=Cc2ccc([O-])c(F)c2)C(=O)/C=C/c2cccc(OC)c2OC)c1OC ZINC000084668793 562747790 /nfs/dbraw/zinc/74/77/90/562747790.db2.gz IKLOGKIVISDABR-WSGPNKEYSA-N -1 1 518.537 5.514 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2-c2ccsc2)c1 ZINC000084732322 562751798 /nfs/dbraw/zinc/75/17/98/562751798.db2.gz SHYMMPHAJQUBBP-UHFFFAOYSA-N -1 1 557.763 7.006 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2cnc3ncccc32)c1 ZINC000084733578 562751893 /nfs/dbraw/zinc/75/18/93/562751893.db2.gz ZXOLAKXZAFDWDE-UHFFFAOYSA-N -1 1 526.684 5.826 1 30 KKEFMM COc1cc(C=C(C(=O)/C=C/c2cccc(OC)c2OC)C(=O)/C=C/c2cccc(OC)c2OC)cc(Br)c1[O-] ZINC000084757373 562752410 /nfs/dbraw/zinc/75/24/10/562752410.db2.gz GJLRQCQZYONLSG-QUMQEAAQSA-N -1 1 609.469 6.146 1 30 KKEFMM COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000095612577 562785634 /nfs/dbraw/zinc/78/56/34/562785634.db2.gz SXCMGTOSYHFVGO-UUWRZZSWSA-N -1 1 804.004 6.524 1 30 KKEFMM CCCCc1nc(SC)c(C([O-])=CS(=O)(=O)c2ccc(F)cc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000095614604 562786730 /nfs/dbraw/zinc/78/67/30/562786730.db2.gz SKCOAYORUVDNNJ-UHFFFAOYSA-N -1 1 748.924 6.851 1 30 KKEFMM N#Cc1c(=O)[nH]c(-c2cc(Cl)cc(I)c2[O-])cc1-c1cccc(OCc2ccccc2)c1 ZINC000096934621 562803892 /nfs/dbraw/zinc/80/38/92/562803892.db2.gz PWTNGYLSGVBLJM-UHFFFAOYSA-N -1 1 554.771 6.123 1 30 KKEFMM O=C([O-])c1nc(-c2ccc3c(c2)C(=NNc2nc4ccccc4s2)CCC3)sc1CCCCc1ccccc1 ZINC000098209605 562806090 /nfs/dbraw/zinc/80/60/90/562806090.db2.gz KJRCRYVHSPWAIC-JGRMKTMXSA-N -1 1 552.725 7.836 1 30 in-vitro KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccnc1 ZINC000100053524 562806414 /nfs/dbraw/zinc/80/64/14/562806414.db2.gz UVLIQQCFIBVIJV-JGCGQSQUSA-N -1 1 595.783 7.291 1 30 KKEFMM CCCCCCCCCCCCCCCC([O-])=C1C(=O)O[C@H](CC(=O)OCCCCCCCCC)C1=O ZINC000100894205 562808507 /nfs/dbraw/zinc/80/85/07/562808507.db2.gz NOAWUEPRXUWJQT-HHHXNRCGSA-N -1 1 522.767 8.458 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)C1=C([O-])O[C@H](CC(=O)OCCCCCCCCC)C1=O ZINC000100894205 562808508 /nfs/dbraw/zinc/80/85/08/562808508.db2.gz NOAWUEPRXUWJQT-HHHXNRCGSA-N -1 1 522.767 8.458 1 30 KKEFMM N#Cc1cccc(S(=O)(=O)Nc2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 ZINC000101178178 562809670 /nfs/dbraw/zinc/80/96/70/562809670.db2.gz RNQTYSLFZPWCAS-VWLOTQADSA-N -1 1 504.608 5.219 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1CO ZINC000101297179 562810237 /nfs/dbraw/zinc/81/02/37/562810237.db2.gz BAHUFJIEFSNUTF-WJOKGBTCSA-N -1 1 524.723 7.251 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(C)(=O)=O ZINC000101346435 562810370 /nfs/dbraw/zinc/81/03/70/562810370.db2.gz RGQMDYDYMVXSBN-AREMUKBSSA-N -1 1 519.685 5.570 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1cccc(C#N)c1 ZINC000101621877 562811395 /nfs/dbraw/zinc/81/13/95/562811395.db2.gz DACRHJBQVLQXCH-UMSFTDKQSA-N -1 1 618.821 7.801 1 30 KKEFMM C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CCC(C)(C)O)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O ZINC000102069273 562812622 /nfs/dbraw/zinc/81/26/22/562812622.db2.gz BWJVAZLOCUCVOO-DDFNXOHMSA-N -1 1 620.827 8.109 1 30 KKEFMM CCCOC1=C(CCC)C(=O)C(=C([O-])C=Cc2ccc(I)cc2)C(=O)C1(CCC)CCC ZINC000102820932 562813367 /nfs/dbraw/zinc/81/33/67/562813367.db2.gz DRAQRIFBBACEQL-XNZPFCJJSA-N -1 1 550.477 7.336 1 30 KKEFMM CCCOC1=C(CCC)C([O-])=C(C(=O)C=Cc2ccc(I)cc2)C(=O)C1(CCC)CCC ZINC000102820932 562813368 /nfs/dbraw/zinc/81/33/68/562813368.db2.gz DRAQRIFBBACEQL-XNZPFCJJSA-N -1 1 550.477 7.336 1 30 KKEFMM COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=NOC(=O)C=C5SC(=O)[N-]C5=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000103211099 562816674 /nfs/dbraw/zinc/81/66/74/562816674.db2.gz XZHZCIVKJFKTTB-LNMYLYHNSA-N -1 1 638.871 7.727 1 30 KKEFMM C[C@H]([N-]S(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(C4CC4)cc3n2-c2ccc(F)cn2)nc1)C(F)(F)F ZINC000103268865 562822706 /nfs/dbraw/zinc/82/27/06/562822706.db2.gz KCDFVKMGKPLKBH-ZDUSSCGKSA-N -1 1 547.509 5.344 1 30 KKEFMM CC(=O)c1c(O)c([C@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c([O-])c([C@@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c1O ZINC000141746243 562833791 /nfs/dbraw/zinc/83/37/91/562833791.db2.gz JBCZOCJPZBVERT-SZPZYZBQSA-N -1 1 556.696 6.888 1 30 KKEFMM CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(C/C=C(\C)CCC=C(C)C)C(=O)C(C(=O)c3ccc(O)c(O)c3)=C([O-])[C@@](CC=C(C)C)(C2=O)C1(C)C ZINC000150602241 562847309 /nfs/dbraw/zinc/84/73/09/562847309.db2.gz OGBLTDAGYQWRIK-XKLZQMNUSA-N -1 1 670.931 10.785 1 30 KKEFMM COC(=O)[C@H](C)NC=C1C(=O)C(=O)C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)C(=CN[C@@H](C)C(=O)OC)C(=O)C(=O)C4C(C)C)c([O-])c21 ZINC000150606792 562847982 /nfs/dbraw/zinc/84/79/82/562847982.db2.gz ROAYVGWDLNTWMB-RHDPXOOESA-N -1 1 688.774 5.381 1 30 KKEFMM C=C(C)[C@H](O)CC/C(C)=C/C[C@H]1C[C@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc(O)c(O)c3)=C([O-])[C@@](CC=C(C)C)(C2=O)C1(C)C ZINC000169308861 562854196 /nfs/dbraw/zinc/85/41/96/562854196.db2.gz HEPDCZOQPNLQKC-QWWDICCZSA-N -1 1 618.811 8.030 1 30 KKEFMM C=C(C)[C@H](O)Cc1c([O-])c2c(oc3c2c(O)c(C(=O)[C@@H](C)CC)c2c3C=CC(C)(C)O2)c(C(=O)[C@@H](C)CC)c1O ZINC000299826495 562883901 /nfs/dbraw/zinc/88/39/01/562883901.db2.gz LZPYYYPKOPHCHR-TXPKVOOTSA-N -1 1 550.648 6.824 1 30 KKEFMM COc1c2c(c(C(=O)/C=C/c3ccc(Cl)cc3)c([O-])c1C)OC1=Cc3c(c(C)nn3-c3ccccc3)[C@@H](O)[C@]21C ZINC000299833333 562886152 /nfs/dbraw/zinc/88/61/52/562886152.db2.gz KPPJQWVDLVBTJU-DWHJWGETSA-N -1 1 555.030 6.491 1 30 KKEFMM CCc1ccccc1-n1cc(COc2ccc(/C=C/C(=O)c3ccc4c(c3[O-])CCC(C)(C)O4)cc2)nn1 ZINC000299854702 562891451 /nfs/dbraw/zinc/89/14/51/562891451.db2.gz AKSQTFLOYZHLTJ-RVDMUPIBSA-N -1 1 509.606 6.114 1 30 KKEFMM Cc1ccc(-n2cc(COc3ccc(/C=C/C(=O)c4ccc5c(c4[O-])CCC(C)(C)O5)cc3)nn2)cc1Br ZINC000299868446 562895095 /nfs/dbraw/zinc/89/50/95/562895095.db2.gz ZZTKPQYIOFUBGW-KPKJPENVSA-N -1 1 574.475 6.623 1 30 KKEFMM COc1ccc(Cl)c(SC2=C([O-])C[C@H](c3c(Cl)ccc(NC4CCOCC4)c3Cl)CC2=O)c1 ZINC000473124755 562899651 /nfs/dbraw/zinc/89/96/51/562899651.db2.gz OYQCIDDMXPYLFN-ZDUSSCGKSA-N -1 1 528.885 7.255 1 30 KKEFMM O=C1C[C@@H](c2c(Cl)ccc(N3CCN(C4CC4)CC3)c2Cl)CC([O-])=C1Sc1ccccc1Cl ZINC000473127222 562899788 /nfs/dbraw/zinc/89/97/88/562899788.db2.gz VEGWXSCWSIDWLY-HNNXBMFYSA-N -1 1 523.913 6.940 1 30 KKEFMM O=S(=O)([N-]c1ccc(F)c(C#Cc2cnc3n[nH]c(-c4ccc(Cl)cc4)c3c2)c1F)c1cccnc1 ZINC000473129502 562900037 /nfs/dbraw/zinc/90/00/37/562900037.db2.gz HJYQHYRYGCMEJS-UHFFFAOYSA-N -1 1 521.936 5.152 1 30 KKEFMM COc1c(Br)cc(C2=C(C(=O)c3ccco3)C(=O)O/C2=C\c2ccc([O-])c(Br)c2)cc1Br ZINC000473133404 562900397 /nfs/dbraw/zinc/90/03/97/562900397.db2.gz ZQTCTPAAEFHHAE-LSCVHKIXSA-N -1 1 625.063 6.516 1 30 KKEFMM COc1cc([O-])c(C(=O)/C=C/c2ccc(O)cc2)c2c1C[C@H](C/C=C/c1ccc(O)cc1)[C@@H](c1ccc(O)cc1)O2 ZINC000473166092 562902970 /nfs/dbraw/zinc/90/29/70/562902970.db2.gz DGDVEYLFTFUZRU-WCYWPSTISA-N -1 1 550.607 6.810 1 30 KKEFMM COCCOCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3[O-])C(=CNCCOCCOCCOC)C(=O)C(=O)C4C(C)C)c(O)c12 ZINC000473243905 562904751 /nfs/dbraw/zinc/90/47/51/562904751.db2.gz FFJWWYMAMXKLKF-MOWVASQKSA-N -1 1 764.913 6.493 1 30 KKEFMM CCCCCCCOc1cc([O-])c2c(=O)c(O)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 ZINC000653706007 562907687 /nfs/dbraw/zinc/90/76/87/562907687.db2.gz KYFAILDZZVRCNT-JOMNFKBKSA-N -1 1 578.614 5.808 1 30 KKEFMM CCOC(=O)c1c(N)n(/N=C(\C)c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)c(=O)c(C#N)c1-c1ccc(Cl)cc1 ZINC000653895414 562917349 /nfs/dbraw/zinc/91/73/49/562917349.db2.gz FLRVLGKCXJYZQC-KVAAJVFYSA-N -1 1 624.506 5.526 1 30 KKEFMM C=C(C)CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc([O-])c(O)c4)=C2OC1(C)C)C3=O ZINC000049793287 565113911 /nfs/dbraw/zinc/11/39/11/565113911.db2.gz RALMOKVINHMHFN-LPSZMIQCSA-N -1 1 602.812 8.589 1 30 biogenic,in-vitro KKEFMM CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@@]1(O)C[C@@H](Cc2ccnc(N)c2)C[C@H]1Cc1ccc(-c2cccc(O)c2)[nH]1 ZINC000085492583 565127260 /nfs/dbraw/zinc/12/72/60/565127260.db2.gz RNFFIDZSEFJANC-VYELYJARSA-N -1 1 690.946 7.597 1 30 biogenic,in-vitro KKEFMM C=C(C)CC[C@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O)C(=C)C ZINC000004772186 574410871 /nfs/dbraw/zinc/41/08/71/574410871.db2.gz ZLMZRAYSIVLUPA-UTFALEKPSA-N -1 1 602.812 8.915 1 30 endogenous,in-man KKEFMM CO[C@H](C)[C@H]1C[C@@H](C)[C@H]([C@@H](C)/C=C\[C@@H]2CC[C@@H](C)[C@H](/C(=C/[C@@H]3CCC[C@@H](C)[C@@H]3[C@@H](C)C([O-])=C3C(=O)COC3=O)CO)O2)O1 ZINC000100777122 574412101 /nfs/dbraw/zinc/41/21/01/574412101.db2.gz XZJAKURZQBNKKX-DQGDOERESA-N -1 1 602.809 5.736 1 30 endogenous,in-man KKEFMM COc1ccc(C(=O)/C=C/c2ccc(Oc3cc(C(=O)/C=C/c4ccc(O)cc4)c(O)cc3OC)cc2)c([O-])c1 ZINC000006041759 561702434 /nfs/dbraw/zinc/70/24/34/561702434.db2.gz KGGDBGGPDRWGEC-BGPOSVGRSA-N -1 1 538.552 6.405 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1 ZINC000026282287 561779110 /nfs/dbraw/zinc/77/91/10/561779110.db2.gz PURZDGBWJMLXAG-YTTGMZPUSA-N -1 1 616.846 6.000 1 30 KKEFMM CCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2-c2ccsc2)c(F)c1 ZINC000026288843 561780208 /nfs/dbraw/zinc/78/02/08/561780208.db2.gz UTDBQIGWTCMRTM-UHFFFAOYSA-N -1 1 703.858 8.367 1 30 KKEFMM CCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2-c2ccsc2)c(F)c1 ZINC000026288843 561780210 /nfs/dbraw/zinc/78/02/10/561780210.db2.gz UTDBQIGWTCMRTM-UHFFFAOYSA-N -1 1 703.858 8.367 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3scnc3C(C)C)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000026392799 561786135 /nfs/dbraw/zinc/78/61/35/561786135.db2.gz ZLZGIYAFITZTMM-NDEPHWFRSA-N -1 1 517.757 7.201 1 30 KKEFMM CCCCc1nc(SCSC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026397787 561787550 /nfs/dbraw/zinc/78/75/50/561787550.db2.gz MPSGJHRVBDTJJR-UHFFFAOYSA-N -1 1 590.793 5.654 1 30 KKEFMM CCCCc1nc(SC(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000026400478 561788191 /nfs/dbraw/zinc/78/81/91/561788191.db2.gz HVPRRLROFBQZMX-UHFFFAOYSA-N -1 1 580.679 5.556 1 30 KKEFMM CCCCc1nc(SC(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026400478 561788192 /nfs/dbraw/zinc/78/81/92/561788192.db2.gz HVPRRLROFBQZMX-UHFFFAOYSA-N -1 1 580.679 5.556 1 30 KKEFMM Cc1cccc(OCCCOc2ccc(-c3ccccc3CNC(=O)[N-]S(=O)(=O)c3cccs3)cc2)c1 ZINC000026574667 561798798 /nfs/dbraw/zinc/79/87/98/561798798.db2.gz AXSQIUFBWNPAML-UHFFFAOYSA-N -1 1 536.675 5.964 1 30 KKEFMM Cc1cccc(OCCCOc2ccc(-c3ccccc3CNC([O-])=NS(=O)(=O)c3cccs3)cc2)c1 ZINC000026574667 561798800 /nfs/dbraw/zinc/79/88/00/561798800.db2.gz AXSQIUFBWNPAML-UHFFFAOYSA-N -1 1 536.675 5.964 1 30 KKEFMM CCCCc1nc(SC)c([C@@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCC2CCCCC2)cc1 ZINC000026577483 561801766 /nfs/dbraw/zinc/80/17/66/561801766.db2.gz LQNMKRDJZMOCNM-JGCGQSQUSA-N -1 1 642.844 5.728 1 30 KKEFMM CCCc1nc(SC)c([C@](O)(Cc2ccccc2)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026578645 561803698 /nfs/dbraw/zinc/80/36/98/561803698.db2.gz WAMWWAFDBORYFI-DIPNUNPCSA-N -1 1 698.867 6.180 1 30 KKEFMM CCCc1nc(SC)c([C@](O)(C(=O)[O-])C(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026579268 561804318 /nfs/dbraw/zinc/80/43/18/561804318.db2.gz QFTCERSOCVIPAO-XIFFEERXSA-N -1 1 650.823 5.594 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccn([C@@H](C(=O)OC(C)C)c4ccccc4)c(=O)c32)cc1 ZINC000026636952 561805901 /nfs/dbraw/zinc/80/59/01/561805901.db2.gz VNDDUGBRNUTRBI-PGUFJCEWSA-N -1 1 712.869 7.216 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccn([C@@H](C(=O)OC(C)C)c4ccccc4)c(=O)c32)cc1 ZINC000026636952 561805903 /nfs/dbraw/zinc/80/59/03/561805903.db2.gz VNDDUGBRNUTRBI-PGUFJCEWSA-N -1 1 712.869 7.216 1 30 KKEFMM CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NC(C)C)cc1 ZINC000026720454 561815061 /nfs/dbraw/zinc/81/50/61/561815061.db2.gz HEHVZBBAYSZOSP-UHFFFAOYSA-N -1 1 615.678 5.711 1 30 KKEFMM CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NC(C)C)cc1 ZINC000026720454 561815063 /nfs/dbraw/zinc/81/50/63/561815063.db2.gz HEHVZBBAYSZOSP-UHFFFAOYSA-N -1 1 615.678 5.711 1 30 KKEFMM C=C(SC(=NCCC(=O)[O-])NC(O)=Cc1ccc(NC(=O)Nc2ccccc2C)cc1)c1ccccc1 ZINC000026751856 561819874 /nfs/dbraw/zinc/81/98/74/561819874.db2.gz OOEIHHQSOIJVGO-UHFFFAOYSA-N -1 1 516.623 5.533 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccc(C)cc1-c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1 ZINC000026831402 561823131 /nfs/dbraw/zinc/82/31/31/561823131.db2.gz ZKSOOQROPCOLRQ-UHFFFAOYSA-N -1 1 534.682 6.054 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccc(C)cc1-c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1 ZINC000026831402 561823133 /nfs/dbraw/zinc/82/31/33/561823133.db2.gz ZKSOOQROPCOLRQ-UHFFFAOYSA-N -1 1 534.682 6.054 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@](CCCCC(=O)NCc2ccccc2)(c2ccccc2)OC1=O ZINC000027858606 561886732 /nfs/dbraw/zinc/88/67/32/561886732.db2.gz WCUZYOHUBNCBOL-JGCGQSQUSA-N -1 1 529.702 7.391 1 30 KKEFMM CCNS(=O)(=O)Nc1cc(C(C)(C)C)c(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)cc1C ZINC000027980574 561891567 /nfs/dbraw/zinc/89/15/67/561891567.db2.gz YYKAAKAYCWCESZ-LJAQVGFWSA-N -1 1 560.782 6.395 1 30 KKEFMM C=CS(=O)(=O)[N-]c1cc2c(cc1OCC)ncc(C#N)c2Nc1ccc(OCc2ccccc2)c(Cl)c1 ZINC000028120326 561904395 /nfs/dbraw/zinc/90/43/95/561904395.db2.gz BIHVFACLXYTHDA-UHFFFAOYSA-N -1 1 535.025 6.366 1 30 KKEFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](NCc1cncn1Cc1ccc(C#N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000029229074 562009054 /nfs/dbraw/zinc/00/90/54/562009054.db2.gz LVJWJCSHBVDKJR-RGBNZBEESA-N -1 1 621.826 6.883 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(N(CC)C(=O)c4ccccc4)cc3c2=O)cc1 ZINC000029333972 562014116 /nfs/dbraw/zinc/01/41/16/562014116.db2.gz JXVITMYIYWIDCJ-UHFFFAOYSA-N -1 1 742.964 8.410 1 30 KKEFMM CC(C)(C)c1c2ccccc2sc1SC1=C([O-])C[C@@](CCc2ccccc2)(c2ccccc2)OC1=O ZINC000029570620 562035620 /nfs/dbraw/zinc/03/56/20/562035620.db2.gz HOPZRSZYYNSCBP-HKBQPEDESA-N -1 1 514.712 8.536 1 30 KKEFMM [O-]/N=C(C(=N/O)\Nc1ccc(-c2ccc(NC(=N/O)/C(=N\O)c3ccccc3)cc2)cc1)/c1ccccc1 ZINC000031851475 562036465 /nfs/dbraw/zinc/03/64/65/562036465.db2.gz UQUJZHCFKUKAEY-WVMMTVHUSA-N -1 1 508.538 5.510 1 30 KKEFMM COCC[C@@]1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5C#N)co4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802375 562041899 /nfs/dbraw/zinc/04/18/99/562041899.db2.gz RBKFSOLEBKDLKQ-UHFFFAOYSA-N -1 1 538.516 5.033 1 30 KKEFMM CCCCCCCCCCCCCCCCOCCOCCCCCCC[C@H](CO[P@](=O)([O-])OC)NC(C)=O ZINC000036175920 562049164 /nfs/dbraw/zinc/04/91/64/562049164.db2.gz WQVSOYAXBNEARQ-SSEXGKCCSA-N -1 1 579.800 8.110 1 30 KKEFMM CCCCCCCCCCCCC[S@@](=O)c1n[n-]c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1 ZINC000036349974 562058028 /nfs/dbraw/zinc/05/80/28/562058028.db2.gz LLAOUPGRBAILMD-BHVANESWSA-N -1 1 517.784 8.114 1 30 KKEFMM CCCCCCCCCCCCC[S@@](=O)c1nc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n[n-]1 ZINC000036349974 562058030 /nfs/dbraw/zinc/05/80/30/562058030.db2.gz LLAOUPGRBAILMD-BHVANESWSA-N -1 1 517.784 8.114 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000038155909 562068095 /nfs/dbraw/zinc/06/80/95/562068095.db2.gz FVWROEHHYCJMAB-WJOKGBTCSA-N -1 1 616.201 7.652 1 30 KKEFMM CCNS(=O)(=O)Nc1cc(C(C)(C)C)c(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)cc1C ZINC000038155932 562068237 /nfs/dbraw/zinc/06/82/37/562068237.db2.gz REZSSOSYLGQTHW-LJAQVGFWSA-N -1 1 576.781 6.101 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3csc(C(C)C)n3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000038147255 562065447 /nfs/dbraw/zinc/06/54/47/562065447.db2.gz IJBXUSMBOLFYLH-MUUNZHRXSA-N -1 1 517.757 7.201 1 30 KKEFMM CC(=O)Nc1cc(C(C)(C)C)c(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)cc1C ZINC000038146838 562065513 /nfs/dbraw/zinc/06/55/13/562065513.db2.gz BANWIIYEZIVJLD-LJAQVGFWSA-N -1 1 511.684 6.793 1 30 KKEFMM [O-]C(c1cccc(CN(C[C@@H](O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1)(C(F)(F)F)C(F)(F)F ZINC000038154330 562067844 /nfs/dbraw/zinc/06/78/44/562067844.db2.gz GVJRUZDMACFHFH-OAQYLSRUSA-N -1 1 553.421 6.721 1 30 KKEFMM CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc(O)c(O)c3)=C([O-])[C@](CC=C(C)C)(C2=O)C1(C)C ZINC000040899419 562083422 /nfs/dbraw/zinc/08/34/22/562083422.db2.gz ZWAKZDYMQXZEGP-UMJMCJBLSA-N -1 1 534.693 7.332 1 30 KKEFMM CCCC[C@H]1CCC[C@H]2C#C[C@@H](c3ccccc3)c3cc(O)c(OC)cc3CCC([O-])=C(O)C(=O)[C@@H]2C1 ZINC000085631556 560067931 /nfs/dbraw/zinc/06/79/31/560067931.db2.gz GRZOEQOAZYLWMT-XHXUFUKNSA-N -1 1 502.651 5.594 1 30 biogenic,in-vitro KKEFMM CCCC[C@@H]1C[C@H]2C(=O)C=C([O-])CCc3cc(OC)c(O)cc3[C@@H](c3ccccc3)C#C[C@@H]2C[C@@H](Cc2ccc(N)nc2)C1 ZINC000085631528 560067942 /nfs/dbraw/zinc/06/79/42/560067942.db2.gz QEQPOSMMTTYPPJ-LMHORSJPSA-N -1 1 592.780 7.069 1 30 biogenic,in-vitro KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(Cc2ccccc2)C(=O)c2cccs2)c1 ZINC000043132726 562646338 /nfs/dbraw/zinc/64/63/38/562646338.db2.gz UNEHVKVIOFGUAP-UHFFFAOYSA-N -1 1 624.850 7.937 1 30 KKEFMM CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)N([O-])Cc1ccncc1)NC(=O)C(C)(C)C ZINC000043362122 562648015 /nfs/dbraw/zinc/64/80/15/562648015.db2.gz QBEOXWHIFJDDEY-HXYYQIRISA-N -1 1 533.754 6.559 1 30 KKEFMM CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CC[P@](=O)([O-])O)Cc1ccc(OCc2ccccn2)cc1 ZINC000043462949 562648628 /nfs/dbraw/zinc/64/86/28/562648628.db2.gz SDEQRSUOUZJCLW-HWNQJZBBSA-N -1 1 600.781 8.293 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)[C@@H](O)C[P@](=O)([O-])O ZINC000043641051 562650466 /nfs/dbraw/zinc/65/04/66/562650466.db2.gz BMJHMYGWUHEBIP-SVBPBHIXSA-N -1 1 522.667 6.215 1 30 KKEFMM O=C([O-])/C=C(/c1ccc(F)cc1)c1ccc(Sc2cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c2)cc1O ZINC000044052697 562651861 /nfs/dbraw/zinc/65/18/61/562651861.db2.gz QOAIAFVNWKEEJN-ODLFYWEKSA-N -1 1 550.423 6.650 1 30 KKEFMM CCCCCCCCCCCCCCC(=O)NCCCC(=O)Nc1cccc(S(=O)(=O)[N-]c2cccc(C)c2C)c1 ZINC000044220733 562652609 /nfs/dbraw/zinc/65/26/09/562652609.db2.gz SHHKBJZBWRJPDN-UHFFFAOYSA-N -1 1 585.855 8.030 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)OCCCO[P@](=O)([O-])O[C@H](C)[C@H]([NH3+])C(=O)[O-] ZINC000049679702 562668983 /nfs/dbraw/zinc/66/89/83/562668983.db2.gz LTPPXTBEKMGKEX-VWNXMTODSA-N -1 1 523.648 6.115 1 30 KKEFMM CCCCCCCCCCCCCCCCCCOC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000049762154 562676375 /nfs/dbraw/zinc/67/63/75/562676375.db2.gz WATYGSXMLVJBSJ-UHFFFAOYSA-N -1 1 564.763 9.349 1 30 KKEFMM CCCCCCCCCCCCCCCCCCOC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049762154 562676376 /nfs/dbraw/zinc/67/63/76/562676376.db2.gz WATYGSXMLVJBSJ-UHFFFAOYSA-N -1 1 564.763 9.349 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1ccccc1C(F)(F)F)C2=O ZINC000049783826 562683267 /nfs/dbraw/zinc/68/32/67/562683267.db2.gz PMYPIQCSFWUDID-UHFFFAOYSA-N -1 1 547.662 8.673 1 30 KKEFMM CCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3nc(=O)o[n-]3)cc2)[C@@H](C)C1 ZINC000049785038 562683942 /nfs/dbraw/zinc/68/39/42/562683942.db2.gz WOFVAFZQSVMEAF-NDEPHWFRSA-N -1 1 554.820 7.362 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000049926738 562694720 /nfs/dbraw/zinc/69/47/20/562694720.db2.gz NOOQOYNFUCWYFD-MGBGTMOVSA-N -1 1 644.255 8.289 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000058535483 562698742 /nfs/dbraw/zinc/69/87/42/562698742.db2.gz AWPYNEKNUYDHHS-WJOKGBTCSA-N -1 1 649.753 8.018 1 30 KKEFMM CC(C)=CC[C@@H]1C[C@]23C[C@@H]4CCC(C)(C)C[C@@]4(C)OC2=C(C(=O)c2ccc([O-])c(O)c2)C(=O)[C@@](CC=C(C)C)(C3=O)C1(C)C ZINC000064361460 562704797 /nfs/dbraw/zinc/70/47/97/562704797.db2.gz GMGOIMBTFUZMKT-UJJUNFAWSA-N -1 1 602.812 8.423 1 30 KKEFMM CC(C)=CC[C@@H]1C[C@]23C[C@H]4CCC(C)(C)C[C@@]4(C)OC2=C(C(=O)c2ccc([O-])c(O)c2)C(=O)[C@@](CC=C(C)C)(C3=O)C1(C)C ZINC000064361462 562704808 /nfs/dbraw/zinc/70/48/08/562704808.db2.gz GMGOIMBTFUZMKT-JYVDSPNWSA-N -1 1 602.812 8.423 1 30 KKEFMM N#Cc1ccc2c(cc(C(=O)NCCC([O-])(C(F)(F)F)C(F)(F)F)n2Cc2cccc(OC(F)(F)F)c2)c1 ZINC000071318522 562718568 /nfs/dbraw/zinc/71/85/68/562718568.db2.gz PKSCSZVPUVSFNN-UHFFFAOYSA-N -1 1 553.381 5.435 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2-c2ccccn2)c1 ZINC000084731810 562751723 /nfs/dbraw/zinc/75/17/23/562751723.db2.gz TUKRWIKGKLZXTF-UHFFFAOYSA-N -1 1 552.722 6.340 1 30 KKEFMM CCCCCCCCCCCNC(=O)N[C@@H](C(=O)[O-])[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(O)c2OC ZINC000095541530 562756171 /nfs/dbraw/zinc/75/61/71/562756171.db2.gz ZIEGSJXGDSSYRM-RPHUYSOXSA-N -1 1 776.888 5.153 1 30 KKEFMM CCCCCCCCCCNC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000095563078 562763885 /nfs/dbraw/zinc/76/38/85/562763885.db2.gz WFQWSOUNVMCTDA-MXGQMUSSSA-N -1 1 802.029 5.920 1 30 KKEFMM O=C(NCCCCCCCCNC(=O)/C(Cc1c[nH]c2ccc(Br)cc12)=N/O)/C(Cc1c[nH]c2ccc(Br)cc12)=N/[O-] ZINC000095573337 562769665 /nfs/dbraw/zinc/76/96/65/562769665.db2.gz LPJKPRFOJPYEIG-RIGUPBQNSA-N -1 1 702.448 6.193 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)NCC(C)(C)CC1=C([O-])C(=O)c2ccccc2C1=O ZINC000095593090 562776154 /nfs/dbraw/zinc/77/61/54/562776154.db2.gz BVWFZLXGWKSWLG-UHFFFAOYSA-N -1 1 525.774 8.672 1 30 KKEFMM COc1c(N2CCN(CN3C(=O)/C(=N\c4ccc(S(=O)(=O)Nc5ncccn5)cc4)c4cc(Cl)ccc43)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000095606870 562782501 /nfs/dbraw/zinc/78/25/01/562782501.db2.gz UVGXUJBRINEWKU-YDKAJRCDSA-N -1 1 801.257 5.062 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(N(CC)C(=O)c4cccs4)cc3c2=O)cc1 ZINC000095608865 562783790 /nfs/dbraw/zinc/78/37/90/562783790.db2.gz NBTAOBIVHRBVOB-UHFFFAOYSA-N -1 1 748.993 8.472 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1 ZINC000096126915 562790416 /nfs/dbraw/zinc/79/04/16/562790416.db2.gz OOAOKGJVLLTDTF-DHUJRADRSA-N -1 1 672.910 6.630 1 30 KKEFMM CCOc1cc([C@H](Nc2ccc3cnccc3c2)C(=O)[N-]S(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)ccc1OC(C)C ZINC000096284567 562795161 /nfs/dbraw/zinc/79/51/61/562795161.db2.gz XUQKAUFTHKINJE-LJAQVGFWSA-N -1 1 626.757 5.170 1 30 KKEFMM CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)[N-]S(=O)(=O)c2cccc(S(C)(=O)=O)c2)ccc1OC(C)C ZINC000096284576 562795179 /nfs/dbraw/zinc/79/51/79/562795179.db2.gz OZCRTXUHVCJERL-MUUNZHRXSA-N -1 1 597.715 5.323 1 30 KKEFMM C=CC(C)(C)c1[nH]c2ccccc2c1C1C(=O)C(=O)C(c2cn(C)c3c2cccc3CC=C(C)C)=C([O-])C1=O ZINC000100767422 562807844 /nfs/dbraw/zinc/80/78/44/562807844.db2.gz SGDYWEOGLBBGRS-UHFFFAOYSA-N -1 1 520.629 7.022 1 30 KKEFMM N#Cc1ccc(S(=O)(=O)Nc2cccc([C@@H](c3c([O-])cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)cc1 ZINC000100830351 562808132 /nfs/dbraw/zinc/80/81/32/562808132.db2.gz LRXJDFZFCDVFAB-LJAQVGFWSA-N -1 1 544.673 6.244 1 30 KKEFMM CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)C(C)(C)C)C(=O)O1 ZINC000100887862 562808458 /nfs/dbraw/zinc/80/84/58/562808458.db2.gz CSLMKNPPJMHOQW-FJQKOURKSA-N -1 1 586.754 7.419 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)(c2ccccc2)OC1=O ZINC000100970350 562808573 /nfs/dbraw/zinc/80/85/73/562808573.db2.gz CAOJWJLILHAOHL-UMSFTDKQSA-N -1 1 608.801 7.154 1 30 KKEFMM CCCCCCc1cc2c(cc1O)CC(=O)C([C@H](c1ccccc1)[C@H]1COc3cc(O)c(CCCCCC)c(O)c3C1)=C2[O-] ZINC000101001480 562808600 /nfs/dbraw/zinc/80/86/00/562808600.db2.gz HHOIKYGTSZDCLN-QYTMHSNXSA-N -1 1 598.780 8.478 1 30 KKEFMM CCCCCCc1cc2c(cc1[O-])CC(=O)C([C@H](c1ccccc1)[C@H]1COc3cc(O)c(CCCCCC)c(O)c3C1)C2=O ZINC000101001480 562808601 /nfs/dbraw/zinc/80/86/01/562808601.db2.gz HHOIKYGTSZDCLN-QYTMHSNXSA-N -1 1 598.780 8.478 1 30 KKEFMM CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)cc1C ZINC000101246806 562810053 /nfs/dbraw/zinc/81/00/53/562810053.db2.gz HMDRBBLFDINQDV-JGCGQSQUSA-N -1 1 617.830 6.992 1 30 KKEFMM C=CC(C)(C)c1c(=O)cc(O)c2c([O-])c3oc4c(cc(OCC=C(C)C)c(O)c4CC=C(C)C)c3oc1-2 ZINC000103203507 562816267 /nfs/dbraw/zinc/81/62/67/562816267.db2.gz RUXUURXSLFVNJD-UHFFFAOYSA-N -1 1 504.579 7.127 1 30 KKEFMM CCCCCCCCCCCCCCCC([O-])=C1C(=O)O[C@H](COC(=O)c2ccc(C(=O)c3ccccc3)cc2)C1=O ZINC000114876056 562828498 /nfs/dbraw/zinc/82/84/98/562828498.db2.gz ILUYPGUSRNYQOT-SSEXGKCCSA-N -1 1 576.730 7.862 1 30 KKEFMM CC[C@@H](c1cccc(NS(=O)(=O)c2cccc3cccnc32)c1)C1C(=O)C[C@@](CC)(c2cccc([N-]S(=O)(=O)c3cccc4cccnc43)c2)OC1=O ZINC000150574553 562845259 /nfs/dbraw/zinc/84/52/59/562845259.db2.gz KGALAHFZYSZLDQ-OUXKMDJLSA-N -1 1 748.883 7.943 1 30 KKEFMM CC(C)C#C[C@H](c1ccc(C2(C(F)(F)F)N=N2)cc1)N1CC[C@@H](CC(=O)[O-])C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000169290934 562851842 /nfs/dbraw/zinc/85/18/42/562851842.db2.gz CTIXSYGGXMDSBQ-DQMJNTIXSA-N -1 1 551.531 7.515 1 30 KKEFMM COc1cc(/C=C/C(=O)c2c3c(c(OC)c(C)c2[O-])[C@]2(C)C(=Cc4c(c(C)nn4-c4ccccc4)[C@H]2O)O3)cc(OC)c1OC ZINC000299828182 562884361 /nfs/dbraw/zinc/88/43/61/562884361.db2.gz HAHLIGGJPCIPPD-GDSUAUKCSA-N -1 1 610.663 5.863 1 30 KKEFMM CCCSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000299837574 562887515 /nfs/dbraw/zinc/88/75/15/562887515.db2.gz RNNONJZCEWUIHC-QGZVFWFLSA-N -1 1 506.436 6.130 1 30 KKEFMM CCCSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000299837573 562887518 /nfs/dbraw/zinc/88/75/18/562887518.db2.gz RNNONJZCEWUIHC-KRWDZBQOSA-N -1 1 506.436 6.130 1 30 KKEFMM CCCCCCCCn1cc(COc2ccc(/C=C/C(=O)c3cc4c(cc3[O-])OC(C)(C)CC4)cc2)nn1 ZINC000299860263 562892894 /nfs/dbraw/zinc/89/28/94/562892894.db2.gz IYCPJLSOKVEAMM-NTCAYCPXSA-N -1 1 517.670 6.923 1 30 KKEFMM CC1(C)CCc2cc(C(=O)/C=C/c3ccc(OCc4cn(-c5ccc(Cl)cc5)nn4)cc3)c([O-])cc2O1 ZINC000299861732 562893416 /nfs/dbraw/zinc/89/34/16/562893416.db2.gz LXUJNWZGXZPFCP-LFYBBSHMSA-N -1 1 515.997 6.205 1 30 KKEFMM CCc1ccccc1-n1cc(COc2ccc(/C=C/C(=O)c3cc4c(cc3[O-])OC(C)(C)CC4)cc2)nn1 ZINC000299862721 562893666 /nfs/dbraw/zinc/89/36/66/562893666.db2.gz NRXHRKHURISKHN-SDNWHVSQSA-N -1 1 509.606 6.114 1 30 KKEFMM CC(C)=CCc1ccc2[nH]cc(C3=C([O-])C(=O)[C@](O)(c4c[nH]c5ccc(CC=C(C)C)cc54)C(=O)C3=O)c2c1 ZINC000473109185 562898453 /nfs/dbraw/zinc/89/84/53/562898453.db2.gz QOAPGRJTTCYFMV-JGCGQSQUSA-N -1 1 522.601 5.544 1 30 KKEFMM O=C1C[C@@H](c2c(Cl)ccc(N3CCN(C4COC4)CC3)c2Cl)CC([O-])=C1Sc1ccccc1Cl ZINC000473123157 562899533 /nfs/dbraw/zinc/89/95/33/562899533.db2.gz KSOBRLFTYCYMBG-HNNXBMFYSA-N -1 1 539.912 6.176 1 30 KKEFMM CC[C@@H](C)C(=O)C1=C([O-])[C@@]2(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(O)C2)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O ZINC000473134216 562900519 /nfs/dbraw/zinc/90/05/19/562900519.db2.gz GSBKHIDNJGPPFQ-WFLPTSRASA-N -1 1 514.703 5.573 1 30 KKEFMM CC[C@@H](C)C([O-])=C1C(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)[C@]2(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(O)C2)C1=O ZINC000473134216 562900520 /nfs/dbraw/zinc/90/05/20/562900520.db2.gz GSBKHIDNJGPPFQ-WFLPTSRASA-N -1 1 514.703 5.573 1 30 KKEFMM N#Cc1c(N)nc(SCc2csc(-c3ccc(Br)cc3)n2)c(C#N)c1-c1ccc([O-])cc1 ZINC000473136016 562900894 /nfs/dbraw/zinc/90/08/94/562900894.db2.gz MUHGCPOJRKJKBU-UHFFFAOYSA-N -1 1 520.437 5.958 1 30 KKEFMM CC1(C)O[C@@H]2[C@H](O1)[C@]1(C)C[C@](O)(c3ccc(NC(=O)c4nc(C#N)c[n-]4)c(C4=CCC(C)(C)CC4)c3)C[C@@]2(C)O1 ZINC000473233298 562904570 /nfs/dbraw/zinc/90/45/70/562904570.db2.gz OPOZRFIOYLHLDX-SMVINGRASA-N -1 1 546.668 5.176 1 30 KKEFMM CC(C)=CCC/C(C)=C/Cc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)OCCN5CCOCC5)(C3=O)[C@@]14O2 ZINC000653755622 562910890 /nfs/dbraw/zinc/91/08/90/562910890.db2.gz JVETWQLSYHKPAW-KXENVIPDSA-N -1 1 743.938 7.060 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c(CC=C(C)CC(=O)C=C(C)C)c([O-])c1C=O ZINC000085602357 571786490 /nfs/dbraw/zinc/78/64/90/571786490.db2.gz ZTJZNRQMSBGEOJ-JBASAIQMSA-N -1 1 598.865 9.932 1 30 endogenous,in-man KKEFMM CO[C@H](C)[C@@H]1C[C@H](C)[C@H]([C@H](C)/C=C\[C@@H]2CC[C@H](C)[C@H](/C(=C/[C@@H]3CCC[C@H](C)[C@@H]3[C@@H](C)C([O-])=C3C(=O)COC3=O)CO)O2)O1 ZINC000261499229 574413047 /nfs/dbraw/zinc/41/30/47/574413047.db2.gz XZJAKURZQBNKKX-QFHODZMYSA-N -1 1 602.809 5.736 1 30 endogenous,in-man KKEFMM O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)[N-][C@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O ZINC000001544149 561677197 /nfs/dbraw/zinc/67/71/97/561677197.db2.gz VVCYJFVTVHMTBV-QHCPKHFHSA-N -1 1 587.442 6.156 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000003959346 561690897 /nfs/dbraw/zinc/69/08/97/561690897.db2.gz NRRQBTSCWQRROX-UHFFFAOYSA-N -1 1 632.848 7.805 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N(C)C ZINC000026293534 561781007 /nfs/dbraw/zinc/78/10/07/561781007.db2.gz KGVRSVSUFSIXGN-MHZLTWQESA-N -1 1 549.711 5.383 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c2ncc(NC(=O)CCC)c3C)cc1 ZINC000026279676 561778855 /nfs/dbraw/zinc/77/88/55/561778855.db2.gz HQFMXUUQMSPIBV-UHFFFAOYSA-N -1 1 605.761 6.566 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c2ncc(NC(=O)CCC)c3C)cc1 ZINC000026279676 561778857 /nfs/dbraw/zinc/77/88/57/561778857.db2.gz HQFMXUUQMSPIBV-UHFFFAOYSA-N -1 1 605.761 6.566 1 30 KKEFMM CNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)cc1C ZINC000026289234 561780313 /nfs/dbraw/zinc/78/03/13/561780313.db2.gz SNMRYINSKUSKGB-MUUNZHRXSA-N -1 1 563.738 5.677 1 30 KKEFMM CCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2cccc(C(=O)c3ccccc3)c2)c(F)c1 ZINC000026378116 561782722 /nfs/dbraw/zinc/78/27/22/561782722.db2.gz PBMSATXCNSGHNA-UHFFFAOYSA-N -1 1 725.839 7.870 1 30 KKEFMM CCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2cccc(C(=O)c3ccccc3)c2)c(F)c1 ZINC000026378116 561782724 /nfs/dbraw/zinc/78/27/24/561782724.db2.gz PBMSATXCNSGHNA-UHFFFAOYSA-N -1 1 725.839 7.870 1 30 KKEFMM CCCCc1nc(SC(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026401298 561788353 /nfs/dbraw/zinc/78/83/53/561788353.db2.gz XOSSHJWTSYNSKM-UHFFFAOYSA-N -1 1 598.669 5.853 1 30 KKEFMM CCCCc1nc(SC)c([C@H](C)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026578031 561802654 /nfs/dbraw/zinc/80/26/54/561802654.db2.gz YVMCKTRCEGFQBI-QFIPXVFZSA-N -1 1 620.797 6.244 1 30 KKEFMM CCCCCC[C@](O)(C(=O)[O-])c1c(SC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026579524 561804866 /nfs/dbraw/zinc/80/48/66/561804866.db2.gz BMYFJXHJGSAHDW-PSXMRANNSA-N -1 1 692.904 6.908 1 30 KKEFMM CC(C)(C)c1cc(/C=C2\C(=O)c3ccc([O-])cc3O[C@@H]2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O ZINC000026638072 561806135 /nfs/dbraw/zinc/80/61/35/561806135.db2.gz DMKQUILUGIGHIL-PTJPWHKJSA-N -1 1 584.797 9.393 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3cccc(N)c3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1CO ZINC000027195590 561844251 /nfs/dbraw/zinc/84/42/51/561844251.db2.gz VNFJFMAVCAKXNG-WJOKGBTCSA-N -1 1 517.691 6.704 1 30 KKEFMM CC(C)c1ccc(C(C)(C)C)c(SC2=C([O-])C[C@](CCc3ccccc3)(c3ccccc3)OC2=O)c1 ZINC000027200709 561845113 /nfs/dbraw/zinc/84/51/13/561845113.db2.gz CPQPZXMJZPBCEV-JGCGQSQUSA-N -1 1 500.704 8.444 1 30 KKEFMM CCCCc1[nH+]cc(CNc2ccccc2C(=O)[O-])n1Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2Cl)cc1 ZINC000027522132 561864435 /nfs/dbraw/zinc/86/44/35/561864435.db2.gz FFFCMSOLUADUNO-UHFFFAOYSA-N -1 1 581.094 5.931 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCC(=O)NCc2ccccc2)(c2ccccc2)OC1=O ZINC000027762354 561884258 /nfs/dbraw/zinc/88/42/58/561884258.db2.gz FQVDPBOYBRUWOX-HKBQPEDESA-N -1 1 515.675 7.001 1 30 KKEFMM CCNS(=O)(=O)Nc1cc(C(C)(C)C)c(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)cc1C ZINC000027980569 561891582 /nfs/dbraw/zinc/89/15/82/561891582.db2.gz YYKAAKAYCWCESZ-GDLZYMKVSA-N -1 1 560.782 6.395 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)N(C)C ZINC000027980578 561891592 /nfs/dbraw/zinc/89/15/92/561891592.db2.gz OFRBTSUEIBEAOW-GDLZYMKVSA-N -1 1 576.781 6.053 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1cccc(C#N)c1 ZINC000027989199 561892808 /nfs/dbraw/zinc/89/28/08/561892808.db2.gz YESIADDYQSLPFT-UMSFTDKQSA-N -1 1 634.820 7.507 1 30 KKEFMM CCCCCC(=O)CCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OC[C@H](C(=O)[O-])[N+](C)(C)C)OC ZINC000028229716 561908855 /nfs/dbraw/zinc/90/88/55/561908855.db2.gz SONWEHBKPQNZAB-IZZNHLLZSA-O -1 1 568.709 5.361 1 30 KKEFMM O=C(/C=C/c1c([O-])cc(Br)cc1Br)/C=C/c1c(O)cc(Br)cc1Br ZINC000029052160 561994612 /nfs/dbraw/zinc/99/46/12/561994612.db2.gz DAQGETSBTHUXCB-ZPUQHVIOSA-N -1 1 581.880 6.444 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000029311344 562012077 /nfs/dbraw/zinc/01/20/77/562012077.db2.gz ZCHZSUAVVGAYEY-UMSFTDKQSA-N -1 1 641.752 9.105 1 30 KKEFMM CCCCCCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3nc(=O)o[n-]3)cc2)CC1 ZINC000036176023 562049207 /nfs/dbraw/zinc/04/92/07/562049207.db2.gz ASANVOVJPUUIFV-UHFFFAOYSA-N -1 1 596.901 8.533 1 30 KKEFMM CCCCCCCCCCCCCCCCCCOc1c([O-])c2c(=O)cc(-c3ccc(O)c(O)c3)oc2cc1OC ZINC000036241669 562051853 /nfs/dbraw/zinc/05/18/53/562051853.db2.gz YGGCEOCZLJQQGX-UHFFFAOYSA-N -1 1 568.751 9.226 1 30 KKEFMM CCc1c[n+]([O-])ccc1C[C@H](c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268704 562052660 /nfs/dbraw/zinc/05/26/60/562052660.db2.gz MPNBSKGQXGGEAA-LJQANCHMSA-N -1 1 601.437 6.772 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NC(=O)c1ccc(C#N)cc1 ZINC000038146842 562065511 /nfs/dbraw/zinc/06/55/11/562065511.db2.gz FAUXAKIBSMVDGN-DHUJRADRSA-N -1 1 598.765 7.958 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1ccnc1 ZINC000038155922 562068256 /nfs/dbraw/zinc/06/82/56/562068256.db2.gz MPLXJGWPBDXNOH-JGCGQSQUSA-N -1 1 628.813 6.787 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1cc(Cc2ccccc2)ccc1-c1ccc(C(=O)N(CC)CC)cc1 ZINC000040414515 562075660 /nfs/dbraw/zinc/07/56/60/562075660.db2.gz LFUYQWOQSKHFHV-UHFFFAOYSA-N -1 1 522.667 5.846 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1cc(Cc2ccccc2)ccc1-c1ccc(C(=O)N(CC)CC)cc1 ZINC000040414515 562075662 /nfs/dbraw/zinc/07/56/62/562075662.db2.gz LFUYQWOQSKHFHV-UHFFFAOYSA-N -1 1 522.667 5.846 1 30 KKEFMM COc1cc2c(cc1O)[C@H](c1ccccc1)C#C[C@@H]1CCC[C@H](CCCC3CCCCC3)C[C@H]1C(=O)C=C([O-])CC2 ZINC000085631597 560067792 /nfs/dbraw/zinc/06/77/92/560067792.db2.gz ZQMUNVIBAXPVEM-HMDOJGTNSA-N -1 1 554.771 8.184 1 30 biogenic,in-vitro KKEFMM CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)[C@@H]1CC[C@H]2[C@H](Cc3ccnc(N)c3)CC[C@]2(O)C1 ZINC000085492690 560075186 /nfs/dbraw/zinc/07/51/86/560075186.db2.gz CPYBGKCSVPSZMU-FDEKGRRESA-N -1 1 546.793 5.887 1 30 biogenic,in-vitro KKEFMM CCCCCCCCCCOC(=O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC[P@](=O)([O-])O ZINC000043397089 562648222 /nfs/dbraw/zinc/64/82/22/562648222.db2.gz DCLCDQMUGHFQPL-MHZLTWQESA-N -1 1 546.645 5.180 1 30 KKEFMM CCCCCCCCCCOC(=O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]CP(=O)([O-])[O-] ZINC000043397089 562648223 /nfs/dbraw/zinc/64/82/23/562648223.db2.gz DCLCDQMUGHFQPL-MHZLTWQESA-N -1 1 546.645 5.180 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cn(Cc2ccccc2)c2ccccc12)[C@H](O)C[P@](=O)([O-])O ZINC000043641024 562650463 /nfs/dbraw/zinc/65/04/63/562650463.db2.gz UPQJNGGXTGBGHF-UZNNEEJFSA-N -1 1 612.792 7.737 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000044093710 562652323 /nfs/dbraw/zinc/65/23/23/562652323.db2.gz CDGLWRPKEHEWDP-KYJUHHDHSA-N -1 1 569.764 7.159 1 30 KKEFMM CCCCCCCOc1c(OC)cc(CN(CC[N@@H+](CC(=O)[O-])Cc2cc(OC)c(OCCCCCCC)c(OC)c2)C(=O)[O-])cc1OC ZINC000049589352 562664886 /nfs/dbraw/zinc/66/48/86/562664886.db2.gz VUIXNSREPCCHAV-UHFFFAOYSA-N -1 1 690.875 7.486 1 30 KKEFMM C=CCCOc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(OCCC=C)c(OC)c1)[C@@H](CO)O3)c(OCCC=C)c2=O ZINC000049694910 562669962 /nfs/dbraw/zinc/66/99/62/562669962.db2.gz IXTZCPVNWWTXTH-FHPVIJFVSA-N -1 1 642.701 6.912 1 30 KKEFMM C=CCCOc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(OCCC=C)c(OC)c1)[C@H](CO)O3)c(OCCC=C)c2=O ZINC000049694909 562669985 /nfs/dbraw/zinc/66/99/85/562669985.db2.gz IXTZCPVNWWTXTH-SHUZPENHSA-N -1 1 642.701 6.912 1 30 KKEFMM C=CCCOc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(OCCC=C)c(OC)c1)[C@@H](CO)O3)c(OCCC=C)c2=O ZINC000049694911 562670019 /nfs/dbraw/zinc/67/00/19/562670019.db2.gz IXTZCPVNWWTXTH-LDNVYYCDSA-N -1 1 642.701 6.912 1 30 KKEFMM CCCCCCCCCCCCCCOc1ccc(N2CCN(Cc3ccc(Cc4nc(=O)o[n-]4)cc3)CC2)cc1 ZINC000049783749 562683174 /nfs/dbraw/zinc/68/31/74/562683174.db2.gz QIANMNQWQRDEJX-UHFFFAOYSA-N -1 1 562.799 7.768 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCC(=O)CC2)cc1 ZINC000049808541 562686680 /nfs/dbraw/zinc/68/66/80/562686680.db2.gz ITYQDBWXEGHHGW-UHFFFAOYSA-N -1 1 506.690 5.198 1 30 KKEFMM Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(=O)[O-])cc3Cl)CC2)ncc1Br ZINC000053243033 562696801 /nfs/dbraw/zinc/69/68/01/562696801.db2.gz ACDHMYCDBLZDSM-UHFFFAOYSA-N -1 1 570.875 5.948 1 30 KKEFMM COc1ccc(/C=C/C(=O)c2ccc(N3CCN(Cc4cc(C(=O)/C=C/c5ccc(OC)cc5)cc(OC)c4[O-])CC3)cc2)cc1 ZINC000066066557 562709434 /nfs/dbraw/zinc/70/94/34/562709434.db2.gz QSLOQPHEXKKYIY-GCBPPVMSSA-N -1 1 618.730 6.532 1 30 KKEFMM Cc1ccc(S(=O)(=O)[N-]C(=O)NCCc2ccc(-c3c4cc(F)cc(F)c4sc3C(=O)N(C)C)cc2)cc1 ZINC000066104179 562711679 /nfs/dbraw/zinc/71/16/79/562711679.db2.gz FXQPEZRIFBHRPA-UHFFFAOYSA-N -1 1 557.644 5.292 1 30 KKEFMM Cc1ccc(S(=O)(=O)N=C([O-])NCCc2ccc(-c3c4cc(F)cc(F)c4sc3C(=O)N(C)C)cc2)cc1 ZINC000066104179 562711680 /nfs/dbraw/zinc/71/16/80/562711680.db2.gz FXQPEZRIFBHRPA-UHFFFAOYSA-N -1 1 557.644 5.292 1 30 KKEFMM CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(NC(=O)[N-]S(C)(=O)=O)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000066114266 562712351 /nfs/dbraw/zinc/71/23/51/562712351.db2.gz XCYGHDKFHXJOSE-IREBYWSLSA-N -1 1 604.854 6.114 1 30 KKEFMM CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(NC([O-])=NS(C)(=O)=O)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000066114266 562712352 /nfs/dbraw/zinc/71/23/52/562712352.db2.gz XCYGHDKFHXJOSE-IREBYWSLSA-N -1 1 604.854 6.114 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)cc(C)c2)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000066258737 562715060 /nfs/dbraw/zinc/71/50/60/562715060.db2.gz LBKGTEOYGAYPLT-HEVIKAOCSA-N -1 1 617.808 7.930 1 30 KKEFMM O=C1/C(=C/c2ccc([O-])c(Br)c2)CN(Cc2ccccc2Cl)C/C1=C\c1ccc(O)c(Br)c1 ZINC000072108848 562721510 /nfs/dbraw/zinc/72/15/10/562721510.db2.gz RGHMHTXERAQGNI-LQGKIZFRSA-N -1 1 589.711 6.828 1 30 KKEFMM COc1cccc([C@@H]2Oc3ccc(Br)cc3C[C@@H]2OC([O-])=NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000072135047 562727462 /nfs/dbraw/zinc/72/74/62/562727462.db2.gz XOMADMQQMPSDHH-GOTSBHOMSA-N -1 1 532.412 5.130 1 30 KKEFMM COc1cccc([C@@H]2Oc3ccc(Br)cc3C[C@@H]2OC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000072135047 562727463 /nfs/dbraw/zinc/72/74/63/562727463.db2.gz XOMADMQQMPSDHH-GOTSBHOMSA-N -1 1 532.412 5.130 1 30 KKEFMM COc1cc(/C=C/C(=O)c2ccc([O-])cc2)ccc1OCCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1 ZINC000072178647 562732087 /nfs/dbraw/zinc/73/20/87/562732087.db2.gz FXBPAEWAFIYXKD-PPJFHAJBSA-N -1 1 651.720 5.656 1 30 KKEFMM COc1ccc(OC)c(/C=C/C(=O)C(=Cc2ccc([O-])c(F)c2)C(=O)/C=C/c2cc(OC)ccc2OC)c1 ZINC000084669223 562747929 /nfs/dbraw/zinc/74/79/29/562747929.db2.gz QWTSMDGIIGTLAO-GNXRPPCSSA-N -1 1 518.537 5.514 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2ccnc2CC)c1 ZINC000084738812 562751930 /nfs/dbraw/zinc/75/19/30/562751930.db2.gz OTPYHEJTUKIBIA-UHFFFAOYSA-N -1 1 531.700 5.675 1 30 KKEFMM CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)[N-]c3ncccc3F)cc2C#N)cc1 ZINC000095584910 562773391 /nfs/dbraw/zinc/77/33/91/562773391.db2.gz HPCCJPPGDLZDBB-UHFFFAOYSA-N -1 1 531.491 5.588 1 30 KKEFMM CCOc1cc([C@H](Nc2ccc3cnccc3c2)C(=O)[N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccc1OC(C)C ZINC000096284589 562795198 /nfs/dbraw/zinc/79/51/98/562795198.db2.gz QRBRQCGLKZWLJF-NDEPHWFRSA-N -1 1 597.715 5.323 1 30 KKEFMM CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)C(=O)O1 ZINC000100769866 562807813 /nfs/dbraw/zinc/80/78/13/562807813.db2.gz JUOQYFXFIPHIFL-AKGWNBJDSA-N -1 1 558.700 6.783 1 30 KKEFMM CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)C(=O)O1 ZINC000100769863 562807839 /nfs/dbraw/zinc/80/78/39/562807839.db2.gz JUOQYFXFIPHIFL-NSJVFKKDSA-N -1 1 558.700 6.783 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3nc(C(C)C)cs3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000100827101 562808095 /nfs/dbraw/zinc/80/80/95/562808095.db2.gz JJMAVZZWGWFEMP-MUUNZHRXSA-N -1 1 517.757 7.201 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3nc4ccccc4s3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000100889121 562808437 /nfs/dbraw/zinc/80/84/37/562808437.db2.gz WFEPTTNBOOQKFB-LJAQVGFWSA-N -1 1 525.736 7.231 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccsc3CO)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000100889051 562808450 /nfs/dbraw/zinc/80/84/50/562808450.db2.gz VVUWWHYZOLVVAJ-MHZLTWQESA-N -1 1 504.714 6.175 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc4[nH]ccc4c3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000100889081 562808474 /nfs/dbraw/zinc/80/84/74/562808474.db2.gz HWFYJXRDWZVVFT-PMERELPUSA-N -1 1 507.696 7.102 1 30 KKEFMM C=CC(C)(C)c1c(C2C(=O)C(=O)C(c3c[nH]c4c3cccc4CCC(C)(C)O)=C([O-])C2=O)c2ccccc2n1C ZINC000101176129 562809632 /nfs/dbraw/zinc/80/96/32/562809632.db2.gz DMRZNXSDHVWSGL-UHFFFAOYSA-N -1 1 538.644 6.217 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1 ZINC000101342205 562810359 /nfs/dbraw/zinc/81/03/59/562810359.db2.gz YBZQFVDCIVJGHQ-UUWRZZSWSA-N -1 1 619.805 7.768 1 30 KKEFMM CC(C)CC[C@H](C[C@@]12C[C@H](CCC(C)C)C(C)(C)[C@@](CCC(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O)C(C)C ZINC000102184371 562812871 /nfs/dbraw/zinc/81/28/71/562812871.db2.gz WBWTVOZROFWACX-AKAMJVKKSA-N -1 1 610.876 9.234 1 30 KKEFMM COc1ccc(C(=O)C2=C([O-])[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C2=O)C3=O)cc1OC ZINC000103143522 562814468 /nfs/dbraw/zinc/81/44/68/562814468.db2.gz RGFCKPHTONGKSP-RIRQGDDHSA-N -1 1 630.866 9.665 1 30 KKEFMM COc1ccc(C([O-])=C2C(=O)[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C2=O)C3=O)cc1OC ZINC000103143522 562814469 /nfs/dbraw/zinc/81/44/69/562814469.db2.gz RGFCKPHTONGKSP-RIRQGDDHSA-N -1 1 630.866 9.665 1 30 KKEFMM CC[C@@H](c1cccc(NS(=O)(=O)c2cccc3cccnc32)c1)C1C(=O)C[C@](CC)(c2cccc([N-]S(=O)(=O)c3cccc4cccnc43)c2)OC1=O ZINC000150574547 562845228 /nfs/dbraw/zinc/84/52/28/562845228.db2.gz KGALAHFZYSZLDQ-GUFBGCBBSA-N -1 1 748.883 7.943 1 30 KKEFMM COC(=O)[C@H](CC(C)C)NC=C1C(=O)C(=O)C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)C(=CN[C@@H](CC(C)C)C(=O)OC)C(=O)C(=O)C4C(C)C)c([O-])c21 ZINC000150606799 562848021 /nfs/dbraw/zinc/84/80/21/562848021.db2.gz OZVPAEVZTORRJE-OKDKTJQRSA-N -1 1 772.936 7.434 1 30 KKEFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@](C)(c2ccc(OC(F)(F)F)cc2)C1=O ZINC000163904536 562849491 /nfs/dbraw/zinc/84/94/91/562849491.db2.gz SGCDSLHTYKBRQO-AREMUKBSSA-N -1 1 672.585 7.429 1 30 KKEFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccc(OC(F)(F)F)cc2)C1=O ZINC000163895654 562849511 /nfs/dbraw/zinc/84/95/11/562849511.db2.gz HEPGLCKANOUBHX-HSZRJFAPSA-N -1 1 630.504 6.476 1 30 KKEFMM COc1cc(C(=O)OCOC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F ZINC000204972831 562874660 /nfs/dbraw/zinc/87/46/60/562874660.db2.gz XVVVOANZSWBBRN-GJYMCLDQSA-N -1 1 819.642 6.399 1 30 KKEFMM C=C(C)[C@@H](C[C@H](O)C(=C)C)C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O ZINC000299831650 562885649 /nfs/dbraw/zinc/88/56/49/562885649.db2.gz DIAUICLIYKIHDM-YWOVTFJESA-N -1 1 618.811 7.885 1 30 KKEFMM COc1cccc(/C=C/C(=O)c2c3c(c(OC)c(C)c2[O-])[C@@]2(C)C(=Cc4c(c(C)nn4-c4ccccc4)[C@@H]2O)O3)c1OC ZINC000299839559 562888208 /nfs/dbraw/zinc/88/82/08/562888208.db2.gz SMTATLPOXRSXSH-UYKRXUSGSA-N -1 1 580.637 5.855 1 30 KKEFMM CCn1ccccc1=NC(=O)c1ccc(NC(=O)c2ccc(C(=O)N=C3C=CC(=C([O-])N=c4ccccn4CC)C=C3)cc2)cc1 ZINC000377848833 562896390 /nfs/dbraw/zinc/89/63/90/562896390.db2.gz AZKRPCIFFMAWDX-UHFFFAOYSA-O -1 1 613.698 5.398 1 30 KKEFMM COCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3[O-])C(=CNCCOC)C(=O)C(=O)C4C(C)C)c(O)c12 ZINC000473245331 562904934 /nfs/dbraw/zinc/90/49/34/562904934.db2.gz YYLPIRNEZIXPMG-MXSYHYRKSA-N -1 1 632.754 6.443 1 30 KKEFMM O=S(=O)(c1cccc(Cl)c1)N(CC(F)(F)F)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000653709714 562908077 /nfs/dbraw/zinc/90/80/77/562908077.db2.gz QHVMIYPLDXVSCM-UHFFFAOYSA-N -1 1 515.781 5.410 1 30 KKEFMM CCOC(=O)c1c(-c2ccccc2)nc(SCc2ccc(C(=O)C=C(O)C(=O)[O-])cc2)nc1-c1ccc(F)cc1 ZINC000653748848 562910541 /nfs/dbraw/zinc/91/05/41/562910541.db2.gz WVSFGXMKIKQQAH-JLPGSUDCSA-N -1 1 558.587 6.128 1 30 KKEFMM COc1ccc(CCC(=O)C2=C([O-])[C@@]3(CC=C(C)C)C=CC(C)(C)OC3=C(CC=C(C)C)C2=O)cc1O ZINC000653771363 562911780 /nfs/dbraw/zinc/91/17/80/562911780.db2.gz BCOKIBKYEDKYNI-KWGIQKLNSA-N -1 1 506.639 6.615 1 30 KKEFMM COc1ccc(CCC(=O)C2=C([O-])C(CC=C(C)C)=C3OC(C)(C)C=C[C@]3(CC=C(C)C)C2=O)cc1O ZINC000653771363 562911781 /nfs/dbraw/zinc/91/17/81/562911781.db2.gz BCOKIBKYEDKYNI-KWGIQKLNSA-N -1 1 506.639 6.615 1 30 KKEFMM COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1Oc1ccc(C(=O)/C=C/c2ccc(O)cc2)c([O-])c1 ZINC000006041761 561702456 /nfs/dbraw/zinc/70/24/56/561702456.db2.gz AUWRGBKFYMBVIY-MKFXEVHTSA-N -1 1 524.525 6.102 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N(C)C ZINC000026293539 561781017 /nfs/dbraw/zinc/78/10/17/561781017.db2.gz KGVRSVSUFSIXGN-HHHXNRCGSA-N -1 1 549.711 5.383 1 30 KKEFMM Cc1cc(SC2=C([O-])O[C@](CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N(C)C ZINC000026278755 561778733 /nfs/dbraw/zinc/77/87/33/561778733.db2.gz IUYCBQFQLJHJCX-LJAQVGFWSA-N -1 1 576.781 5.896 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc3cc(NC(=O)CCCC)cnc32)cc1 ZINC000026279695 561778846 /nfs/dbraw/zinc/77/88/46/561778846.db2.gz KGCHTOCREGOVGB-UHFFFAOYSA-N -1 1 591.734 6.257 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc3cc(NC(=O)CCCC)cnc32)cc1 ZINC000026279695 561778847 /nfs/dbraw/zinc/77/88/47/561778847.db2.gz KGCHTOCREGOVGB-UHFFFAOYSA-N -1 1 591.734 6.257 1 30 KKEFMM CCCCc1nc(SC)c(C(=O)OCc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000026470089 561790300 /nfs/dbraw/zinc/79/03/00/561790300.db2.gz HAKKQBFMNUMVTJ-UHFFFAOYSA-N -1 1 634.824 6.622 1 30 KKEFMM CCCCc1nc(SC)c(C(=O)OCc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000026470089 561790301 /nfs/dbraw/zinc/79/03/01/561790301.db2.gz HAKKQBFMNUMVTJ-UHFFFAOYSA-N -1 1 634.824 6.622 1 30 KKEFMM CCCCc1nc(SCC(F)(F)C(F)(F)CO)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026474368 561790755 /nfs/dbraw/zinc/79/07/55/561790755.db2.gz PVUXDQKVXWOCNJ-UHFFFAOYSA-N -1 1 674.739 5.597 1 30 KKEFMM CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)N(CC)CC)cc1 ZINC000026475312 561790926 /nfs/dbraw/zinc/79/09/26/561790926.db2.gz OPIPSSNTDCXYCI-UHFFFAOYSA-N -1 1 558.726 5.306 1 30 KKEFMM Cc1cc(SC2=C([O-])O[C@](CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1 ZINC000026375486 561781722 /nfs/dbraw/zinc/78/17/22/561781722.db2.gz QKQPFTRYAVOMKN-YTTGMZPUSA-N -1 1 631.861 5.582 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccn([C@H](C(=O)OC(C)C)c4ccccc4)c(=O)c32)cc1 ZINC000026636958 561805875 /nfs/dbraw/zinc/80/58/75/561805875.db2.gz VNDDUGBRNUTRBI-DHUJRADRSA-N -1 1 712.869 7.216 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccn([C@H](C(=O)OC(C)C)c4ccccc4)c(=O)c32)cc1 ZINC000026636958 561805877 /nfs/dbraw/zinc/80/58/77/561805877.db2.gz VNDDUGBRNUTRBI-DHUJRADRSA-N -1 1 712.869 7.216 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3cccc(N)c3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1CO ZINC000027195596 561844297 /nfs/dbraw/zinc/84/42/97/561844297.db2.gz VNFJFMAVCAKXNG-HKBQPEDESA-N -1 1 517.691 6.704 1 30 KKEFMM COc1ccc([C@@]2(CCc3ccc(O)cc3)CC([O-])=C(Sc3cc(C)c(CO)cc3C(C)(C)C)C(=O)O2)cc1 ZINC000027199475 561844821 /nfs/dbraw/zinc/84/48/21/561844821.db2.gz NWTYRHHJPYDWFH-JGCGQSQUSA-N -1 1 548.701 6.836 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(c3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1CO ZINC000027199486 561844855 /nfs/dbraw/zinc/84/48/55/561844855.db2.gz ZWKBBHQQBHFXNL-WJOKGBTCSA-N -1 1 534.674 6.533 1 30 KKEFMM COCc1cc(C(C)(C)C)c(SC2=C([O-])C[C@@](CCc3ccccc3)(c3ccc(OCCO)cc3)OC2=O)cc1C ZINC000027199504 561844915 /nfs/dbraw/zinc/84/49/15/561844915.db2.gz DHLUEFRTRSFHCH-UMSFTDKQSA-N -1 1 576.755 7.147 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCC(=O)N(C)Cc2ccccc2)(c2ccccc2)OC1=O ZINC000027760497 561883918 /nfs/dbraw/zinc/88/39/18/561883918.db2.gz YTBSIVSLTVPNNV-YTTGMZPUSA-N -1 1 529.702 7.343 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@](CCCC(=O)N(C)c2ccccc2)(c2ccccc2)OC1=O ZINC000027843438 561885311 /nfs/dbraw/zinc/88/53/11/561885311.db2.gz KGLJYMMVJYAAHV-WJOKGBTCSA-N -1 1 515.675 7.347 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C3CC3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1 ZINC000027981575 561891677 /nfs/dbraw/zinc/89/16/77/561891677.db2.gz LIRWTXDSEFSWNB-MGBGTMOVSA-N -1 1 607.794 7.389 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1 ZINC000027983763 561891888 /nfs/dbraw/zinc/89/18/88/561891888.db2.gz SINZKBHYTMTLPJ-DHUJRADRSA-N -1 1 663.883 8.728 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000027984214 561892061 /nfs/dbraw/zinc/89/20/61/561892061.db2.gz FVWROEHHYCJMAB-HKBQPEDESA-N -1 1 616.201 7.652 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccnc1 ZINC000027993870 561893444 /nfs/dbraw/zinc/89/34/44/561893444.db2.gz LTNNUYBWHJPEEU-JGCGQSQUSA-N -1 1 611.782 6.997 1 30 KKEFMM C[C@H]([N-]S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 ZINC000028704982 561948943 /nfs/dbraw/zinc/94/89/43/561948943.db2.gz VWNILVMVTRRZKJ-IFXJQAMLSA-N -1 1 528.288 6.865 1 30 KKEFMM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(C(=O)C=Cc3cc4ccccc4nc3Cl)cc2)cc1 ZINC000028712229 561952810 /nfs/dbraw/zinc/95/28/10/561952810.db2.gz MBTWGUNZKISSSB-XNTDXEJSSA-N -1 1 505.983 5.808 1 30 KKEFMM Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccc(C(=O)C=Cc3cc4ccccc4nc3Cl)cc2)cc1 ZINC000028712229 561952811 /nfs/dbraw/zinc/95/28/11/561952811.db2.gz MBTWGUNZKISSSB-XNTDXEJSSA-N -1 1 505.983 5.808 1 30 KKEFMM C=C(C)CC[C@@H](C[C@@H]1C[C@@]2(CC=C(C)C)C3=C(C[C@H](C(C)(C)O)O3)C(=O)[C@](C(=O)c3ccc([O-])c(O)c3)(C2=O)C1(C)C)C(=C)C ZINC000029042319 561991545 /nfs/dbraw/zinc/99/15/45/561991545.db2.gz VFFHZZBYMYASGN-ITQIFJTGSA-N -1 1 618.811 7.560 1 30 KKEFMM CC(C)(C)c1c2ccccc2sc1SC1=C([O-])C[C@](CCc2ccccc2)(c2ccccc2)OC1=O ZINC000029570603 562035570 /nfs/dbraw/zinc/03/55/70/562035570.db2.gz HOPZRSZYYNSCBP-WJOKGBTCSA-N -1 1 514.712 8.536 1 30 KKEFMM CCCCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3nc(=O)o[n-]3)cc2)CC1 ZINC000036176020 562049226 /nfs/dbraw/zinc/04/92/26/562049226.db2.gz XEPCODNIKBFELQ-UHFFFAOYSA-N -1 1 568.847 7.753 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@H](CC[P@](=O)([O-])O)Cc1ccc(OCc2ccccn2)cc1 ZINC000036179010 562049976 /nfs/dbraw/zinc/04/99/76/562049976.db2.gz DEJKWCWVWGRHDH-GDLZYMKVSA-N -1 1 574.743 7.737 1 30 KKEFMM C=CCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1OCC)O2 ZINC000035904323 562045625 /nfs/dbraw/zinc/04/56/25/562045625.db2.gz SEQJPQCNWROLIZ-MAWQOVBNSA-N -1 1 523.651 6.062 1 30 KKEFMM CCCCCCCCCCCCCCOc1c([O-])c2c(=O)cc(-c3ccc(O)c(O)c3)oc2cc1OC ZINC000036241691 562052037 /nfs/dbraw/zinc/05/20/37/562052037.db2.gz LOXZEOGUUUPXNH-UHFFFAOYSA-N -1 1 512.643 7.665 1 30 KKEFMM CCCCCCCCCCCCC[S@](=O)c1n[n-]c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1 ZINC000036349977 562057935 /nfs/dbraw/zinc/05/79/35/562057935.db2.gz LLAOUPGRBAILMD-PSXMRANNSA-N -1 1 517.784 8.114 1 30 KKEFMM CCCCCCCCCCCCC[S@](=O)c1nc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n[n-]1 ZINC000036349977 562057936 /nfs/dbraw/zinc/05/79/36/562057936.db2.gz LLAOUPGRBAILMD-PSXMRANNSA-N -1 1 517.784 8.114 1 30 KKEFMM CCCCCCCCCCCCCS(=O)(=O)c1n[n-]c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1 ZINC000036350019 562058020 /nfs/dbraw/zinc/05/80/20/562058020.db2.gz BVINHGIAJWVZON-UHFFFAOYSA-N -1 1 533.783 7.780 1 30 KKEFMM CCCCCCCCCCCCCS(=O)(=O)c1nnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)[n-]1 ZINC000036350019 562058022 /nfs/dbraw/zinc/05/80/22/562058022.db2.gz BVINHGIAJWVZON-UHFFFAOYSA-N -1 1 533.783 7.780 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(CO)s3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000038146821 562065442 /nfs/dbraw/zinc/06/54/42/562065442.db2.gz GDWWRDOMWBIOBZ-HHHXNRCGSA-N -1 1 504.714 6.175 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NC(=O)c1ccccc1 ZINC000038146879 562065470 /nfs/dbraw/zinc/06/54/70/562065470.db2.gz QOYHUPLYCVPGCA-UUWRZZSWSA-N -1 1 573.755 8.087 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NC(=O)CC(C)(C)C ZINC000038156464 562068303 /nfs/dbraw/zinc/06/83/03/562068303.db2.gz XMLBBORVZRNLDV-XIFFEERXSA-N -1 1 567.792 8.209 1 30 KKEFMM C=CC(C)(C)c1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@]3(OC)C[C@@H]4C(C)(C)O[C@](CC=C(C)C)(C3=O)[C@]14O2 ZINC000095915109 560055261 /nfs/dbraw/zinc/05/52/61/560055261.db2.gz CFXYMNKKRFZLOP-LLQDSTQGSA-N -1 1 562.703 6.202 1 30 biogenic,in-vitro KKEFMM CCCCCCCCCC[P@](=O)([O-])O[C@@H](COCCCCCCCCCC(=O)OC)COP(=O)([O-])OCC[N+](C)(C)C ZINC000043279091 562647341 /nfs/dbraw/zinc/64/73/41/562647341.db2.gz GUBMPMUEZUKTNI-NDEPHWFRSA-O -1 1 646.760 6.848 1 30 KKEFMM CCCCCCCCCCP(=O)([O-])O[C@@H](COCCCCCCCCCC(=O)OC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000043279091 562647342 /nfs/dbraw/zinc/64/73/42/562647342.db2.gz GUBMPMUEZUKTNI-NDEPHWFRSA-O -1 1 646.760 6.848 1 30 KKEFMM CCCCCCCCCCP(=O)([O-])O[C@@H](COCCCCCCCCCC(=O)OC)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000043279091 562647343 /nfs/dbraw/zinc/64/73/43/562647343.db2.gz GUBMPMUEZUKTNI-NDEPHWFRSA-O -1 1 646.760 6.848 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N(C)CCC(=O)Nc1cccc(S(=O)(=O)[N-]c2cccc(C)c2C)c1 ZINC000043381907 562648145 /nfs/dbraw/zinc/64/81/45/562648145.db2.gz JKOCNVAFCLBCPM-UHFFFAOYSA-N -1 1 599.882 8.373 1 30 KKEFMM CCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OC[C@H](C(=O)[O-])[N+](C)(C)C)OC ZINC000043409521 562648326 /nfs/dbraw/zinc/64/83/26/562648326.db2.gz KGZWFIAKDOJUJG-CLJLJLNGSA-O -1 1 554.726 6.182 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)C[P@](=O)([O-])O ZINC000044086420 562652186 /nfs/dbraw/zinc/65/21/86/562652186.db2.gz XKKOJCGPMJRZNE-VWLOTQADSA-N -1 1 511.640 5.951 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)C[C@H](F)[P@](=O)([O-])O ZINC000044145914 562652452 /nfs/dbraw/zinc/65/24/52/562652452.db2.gz MSVXGQOQKOIRKG-BZKUTMRRSA-N -1 1 650.813 8.658 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)CCCCCO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-] ZINC000049678339 562668532 /nfs/dbraw/zinc/66/85/32/562668532.db2.gz HWQDOHWUXYORAG-VWLOTQADSA-N -1 1 521.676 6.923 1 30 KKEFMM C=CCOc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(OCC=C)c(OC)c1)[C@H](CO)O3)c(OCC=C)c2=O ZINC000049695273 562670337 /nfs/dbraw/zinc/67/03/37/562670337.db2.gz KDXYXPWYWXCHPO-BHDXBOSCSA-N -1 1 600.620 5.742 1 30 KKEFMM O=C(/C(=C\c1ccc([O-])c(Br)c1)Sc1ccc(Br)cc1)c1c(F)c(F)c(F)c(F)c1F ZINC000064485543 562705853 /nfs/dbraw/zinc/70/58/53/562705853.db2.gz SDEVIULKCRYBNC-RIYZIHGNSA-N -1 1 580.166 7.629 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1cccc(Br)c1)C2=O ZINC000049783646 562683135 /nfs/dbraw/zinc/68/31/35/562683135.db2.gz ZCTHJSDWJKPSDE-UHFFFAOYSA-N -1 1 558.561 8.417 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1ccc(Br)cc1)C2=O ZINC000049783647 562683156 /nfs/dbraw/zinc/68/31/56/562683156.db2.gz NCQHAHARXUIZFP-UHFFFAOYSA-N -1 1 558.561 8.417 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1ccsc1C(=O)OC)C2=O ZINC000049803139 562686045 /nfs/dbraw/zinc/68/60/45/562686045.db2.gz STALDSQAXVUPQX-UHFFFAOYSA-N -1 1 543.730 7.503 1 30 KKEFMM CCCCCCCCCCCc1c2c(cc(OC)c1O)oc1c2C(=O)C([O-])=C(CCCCCCCCCCC)C1=O ZINC000049867414 562689487 /nfs/dbraw/zinc/68/94/87/562689487.db2.gz YRXAZIXHMJZERG-UHFFFAOYSA-N -1 1 568.795 10.332 1 30 biogenic,in-vitro KKEFMM CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC[P@](=O)([O-])O)Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1 ZINC000049933035 562694856 /nfs/dbraw/zinc/69/48/56/562694856.db2.gz WDOSFOOESMCPNR-DEAWDCQTSA-N -1 1 658.861 8.919 1 30 KKEFMM Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cccc(C([O-])(C(F)(F)F)C(F)(F)F)c1 ZINC000049942756 562695598 /nfs/dbraw/zinc/69/55/98/562695598.db2.gz JWBNPWWTNZXBID-UHFFFAOYSA-N -1 1 620.334 8.385 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000049952424 562695794 /nfs/dbraw/zinc/69/57/94/562695794.db2.gz CMMMTJCZUUSEPB-XIFFEERXSA-N -1 1 661.808 8.948 1 30 KKEFMM COc1cc(C(=O)/C=C/c2ccccc2Cl)cc(CN2CCN(c3ccc(C(=O)/C=C/c4ccccc4Cl)cc3)CC2)c1[O-] ZINC000066066558 562709423 /nfs/dbraw/zinc/70/94/23/562709423.db2.gz SWXOTNOPXQFGLL-UNZYHPAISA-N -1 1 627.568 7.822 1 30 KKEFMM Cc1ccc(S(=O)(=O)[N-]C(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c3c(C)ccc4C)cc2)cc1 ZINC000066101090 562711318 /nfs/dbraw/zinc/71/13/18/562711318.db2.gz WFKRGDPJQBYBAD-UHFFFAOYSA-N -1 1 549.718 5.630 1 30 KKEFMM Cc1ccc(S(=O)(=O)N=C([O-])NCCc2ccc(-c3c(C(=O)N(C)C)sc4c3c(C)ccc4C)cc2)cc1 ZINC000066101090 562711319 /nfs/dbraw/zinc/71/13/19/562711319.db2.gz WFKRGDPJQBYBAD-UHFFFAOYSA-N -1 1 549.718 5.630 1 30 KKEFMM CNC(=O)c1sc2c(cc(C)cc2C)c1-c1ccc(CCNC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000066103435 562711597 /nfs/dbraw/zinc/71/15/97/562711597.db2.gz JIEGLGMKBRORCA-UHFFFAOYSA-N -1 1 535.691 5.288 1 30 KKEFMM CNC(=O)c1sc2c(cc(C)cc2C)c1-c1ccc(CCNC([O-])=NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000066103435 562711598 /nfs/dbraw/zinc/71/15/98/562711598.db2.gz JIEGLGMKBRORCA-UHFFFAOYSA-N -1 1 535.691 5.288 1 30 KKEFMM C=C(C)[C@@H](O)CC/C(C)=C/CC/C(C)=C/C[C@@]12Oc3cc([O-])cc(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc12 ZINC000071319399 562718771 /nfs/dbraw/zinc/71/87/71/562718771.db2.gz IZSBTQUUESEKPV-MHQUORGDSA-N -1 1 522.594 5.135 1 30 in-vitro KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000072114037 562722645 /nfs/dbraw/zinc/72/26/45/562722645.db2.gz OXEUQQOZZGRELK-AJQTZOPKSA-N -1 1 658.644 8.620 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OCC)c2C)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000072115251 562722904 /nfs/dbraw/zinc/72/29/04/562722904.db2.gz YPJATZKRUQQKOR-UZNNEEJFSA-N -1 1 662.849 7.723 1 30 KKEFMM C=C(C)CC[C@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@@]3(C[C@@H](C(C)(C)O)OC3=C(C(=O)c3ccc([O-])c(O)c3)C1=O)C2=O)C(=C)C ZINC000084689610 562749390 /nfs/dbraw/zinc/74/93/90/562749390.db2.gz RPXLWBSMDMQNLN-HKWOZDMRSA-N -1 1 618.811 7.560 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccc(C(F)(F)F)n2)c1 ZINC000084732334 562751772 /nfs/dbraw/zinc/75/17/72/562751772.db2.gz LZLINDCKHFCVES-UHFFFAOYSA-N -1 1 543.633 6.297 1 30 KKEFMM O=C(CCCCCC(=O)Nc1ccc([O-])c(C(=O)Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1)NO ZINC000084759334 562752868 /nfs/dbraw/zinc/75/28/68/562752868.db2.gz XNOIFDCPFCQXAN-UHFFFAOYSA-N -1 1 543.979 5.410 1 30 KKEFMM C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc1OC)nc(NC)cc3O2)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000095563338 562763954 /nfs/dbraw/zinc/76/39/54/562763954.db2.gz BFISNJFWJKNEHA-AZBSGOJNSA-N -1 1 808.999 5.181 1 30 KKEFMM CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)CCc2cc(C(=O)/C=C/c3ccccn3)c([O-])cc2O1 ZINC000095585899 562773764 /nfs/dbraw/zinc/77/37/64/562773764.db2.gz ICNSOCZBSLZGMY-QEZIHLTASA-N -1 1 519.770 9.206 1 30 KKEFMM CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C)C1=C([O-])C(=O)c2c(ccc3c2CCCC3(C)C)C1=O ZINC000100090589 562806770 /nfs/dbraw/zinc/80/67/70/562806770.db2.gz ZDZOJQPZBICBMD-OFQPSRFPSA-N -1 1 578.834 9.708 1 30 in-vitro KKEFMM CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)C(C)(C)C)C(=O)O1 ZINC000100887867 562808439 /nfs/dbraw/zinc/80/84/39/562808439.db2.gz CSLMKNPPJMHOQW-VBTAUBHQSA-N -1 1 586.754 7.419 1 30 KKEFMM CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)C(C)(C)C)C(=O)O1 ZINC000100887864 562808461 /nfs/dbraw/zinc/80/84/61/562808461.db2.gz CSLMKNPPJMHOQW-QIKUIUABSA-N -1 1 586.754 7.419 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@](CCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)(c2ccccc2)OC1=O ZINC000100970344 562808564 /nfs/dbraw/zinc/80/85/64/562808564.db2.gz CAOJWJLILHAOHL-UUWRZZSWSA-N -1 1 608.801 7.154 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCC(=O)N2CCSCC2)(c2ccccc2)OC1=O ZINC000100971844 562808577 /nfs/dbraw/zinc/80/85/77/562808577.db2.gz LVLRGCLCYBMGJG-NDEPHWFRSA-N -1 1 511.709 6.260 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C#N)cc1 ZINC000100987440 562808616 /nfs/dbraw/zinc/80/86/16/562808616.db2.gz LZHGCJLCKSBXHL-UUWRZZSWSA-N -1 1 618.821 7.801 1 30 KKEFMM CCCCCCc1cc2c(cc1O)CC(=O)C([C@H](c1ccccc1)[C@@H]1COc3cc(O)c(CCCCCC)c(O)c3C1)=C2[O-] ZINC000101001486 562808623 /nfs/dbraw/zinc/80/86/23/562808623.db2.gz HHOIKYGTSZDCLN-JCVFDAPQSA-N -1 1 598.780 8.478 1 30 KKEFMM CCCCCCc1cc2c(cc1[O-])CC(=O)C([C@H](c1ccccc1)[C@@H]1COc3cc(O)c(CCCCCC)c(O)c3C1)C2=O ZINC000101001486 562808624 /nfs/dbraw/zinc/80/86/24/562808624.db2.gz HHOIKYGTSZDCLN-JCVFDAPQSA-N -1 1 598.780 8.478 1 30 KKEFMM C#CCOc1ccc(C(=O)C2=C([O-])[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C2=O)C3=O)cc1O ZINC000103145309 562814465 /nfs/dbraw/zinc/81/44/65/562814465.db2.gz SEVQYPBBSJNTIK-PPTSMVLFSA-N -1 1 640.861 9.365 1 30 KKEFMM C#CCOc1ccc(C([O-])=C2C(=O)[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C2=O)C3=O)cc1O ZINC000103145309 562814466 /nfs/dbraw/zinc/81/44/66/562814466.db2.gz SEVQYPBBSJNTIK-PPTSMVLFSA-N -1 1 640.861 9.365 1 30 KKEFMM COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCOCC4)cc3C)cc(OC)c2OC)ccc1/C(C)=N/[O-] ZINC000103228688 562818045 /nfs/dbraw/zinc/81/80/45/562818045.db2.gz MZJLETJONIHOIL-KEIPNQJHSA-N -1 1 578.666 5.241 1 30 KKEFMM C[C@H]([N-]S(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(C4CC4)cc3n2-c2ccccn2)nc1)C(F)(F)F ZINC000103268863 562822711 /nfs/dbraw/zinc/82/27/11/562822711.db2.gz UDVOEPAGIUIZAQ-AWEZNQCLSA-N -1 1 529.519 5.205 1 30 KKEFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccc(C(F)(F)F)cc2)C1=O ZINC000114058348 562827448 /nfs/dbraw/zinc/82/74/48/562827448.db2.gz JAPREEGNPQOVJF-HSZRJFAPSA-N -1 1 614.505 6.596 1 30 KKEFMM CCCCCCCCCCCCCCCC([O-])=C1C(=O)O[C@@H](COC(=O)c2ccc(C(=O)c3ccccc3)cc2)C1=O ZINC000114876058 562828477 /nfs/dbraw/zinc/82/84/77/562828477.db2.gz ILUYPGUSRNYQOT-PMERELPUSA-N -1 1 576.730 7.862 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1 ZINC000150585140 562845764 /nfs/dbraw/zinc/84/57/64/562845764.db2.gz OOAOKGJVLLTDTF-PGUFJCEWSA-N -1 1 672.910 6.630 1 30 KKEFMM C[C@H](CCCCCCCCC(=O)CCCCCCCCC[C@@H](O)CO)C([O-])=C1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O ZINC000169297077 562852494 /nfs/dbraw/zinc/85/24/94/562852494.db2.gz PTFXIKSSFZFPSE-WKNQFTJWSA-N -1 1 587.798 6.004 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)C[C@H](F)[P@](=O)([O-])O ZINC000169326259 562857747 /nfs/dbraw/zinc/85/77/47/562857747.db2.gz WKQWKIFAZPKSNF-AKGWNBJDSA-N -1 1 690.756 8.974 1 30 KKEFMM COCCOCCOCCNC=C1C(=O)C(=O)C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)C(=CNCCOCCOCCOC)C(=O)C(=O)C4C(C)C)c([O-])c21 ZINC000169651725 562864962 /nfs/dbraw/zinc/86/49/62/562864962.db2.gz UDLRHUAKNQCCME-PUHRYQSPSA-N -1 1 808.966 5.617 1 30 KKEFMM COc1c2c(c(C(=O)/C=C/c3ccccc3)c([O-])c1C)OC1=Cc3c(c(C)nn3-c3ccccc3)[C@H](O)[C@@]21C ZINC000299828031 562884295 /nfs/dbraw/zinc/88/42/95/562884295.db2.gz GPNQQEUYOPZBLB-DTYQQUCZSA-N -1 1 520.585 5.838 1 30 KKEFMM COc1c2c(c(C(=O)/C=C/c3ccccc3)c([O-])c1C)OC1=Cc3c(c(C)nn3-c3ccccc3)C[C@@]3(CO3)[C@]21C ZINC000299836497 562887207 /nfs/dbraw/zinc/88/72/07/562887207.db2.gz NKRUCYUFZVGAEF-UYKRXUSGSA-N -1 1 546.623 6.116 1 30 KKEFMM CCOC(=O)Cc1ccc(Cl)c(SC2=C([O-])C[C@@H](c3c(Cl)ccc(-c4ccccc4)c3Cl)CC2=O)c1 ZINC000473120515 562899345 /nfs/dbraw/zinc/89/93/45/562899345.db2.gz DUJYBFXNJOYEHL-GOSISDBHSA-N -1 1 561.914 8.428 1 30 KKEFMM CC(=O)N1CCN(c2ccc(Cl)c([C@H]3CC(=O)C(Sc4ccccc4Cl)=C([O-])C3)c2Cl)CC1 ZINC000473122915 562899542 /nfs/dbraw/zinc/89/95/42/562899542.db2.gz JYJFPSZYWNDGEC-OAHLLOKOSA-N -1 1 525.885 6.324 1 30 KKEFMM CCCCCC(=O)c1c(O)c([C@@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c([O-])c([C@@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c1O ZINC000473127009 562899784 /nfs/dbraw/zinc/89/97/84/562899784.db2.gz ABBIAAXTUNVDCU-UIOOFZCWSA-N -1 1 612.804 8.448 1 30 KKEFMM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CC1(c2cc(N)nc(-c4ccnc(N)c4)c2)CCCC1)C3 ZINC000085594017 565150494 /nfs/dbraw/zinc/15/04/94/565150494.db2.gz FCSVOUPYRXFWDB-TVMHKENRSA-N -1 1 626.710 5.113 1 30 biogenic,in-vitro KKEFMM C=C(C)[C@H](CC=C(C)C)CC[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O ZINC000100003260 565190998 /nfs/dbraw/zinc/19/09/98/565190998.db2.gz MZEHVJDAONKXBH-FSJWQEPZSA-N -1 1 616.839 9.305 1 30 biogenic,in-vitro KKEFMM CO[C@H](C)[C@@H]1C[C@@H](C)[C@H]([C@@H](C)/C=C\[C@@H]2CC[C@@H](C)[C@H](/C(=C/[C@@H]3CCC[C@@H](C)[C@@H]3[C@@H](C)C([O-])=C3C(=O)COC3=O)CO)O2)O1 ZINC000100777116 574412053 /nfs/dbraw/zinc/41/20/53/574412053.db2.gz XZJAKURZQBNKKX-PWJMZRRASA-N -1 1 602.809 5.736 1 30 endogenous,in-man KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cnc3ccccc32)cc1 ZINC000003817354 561683051 /nfs/dbraw/zinc/68/30/51/561683051.db2.gz GYYMIIBRTOAMTB-UHFFFAOYSA-N -1 1 525.696 6.431 1 30 KKEFMM CCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2C(=O)c2ccccc2)c(F)c1 ZINC000003980552 561692356 /nfs/dbraw/zinc/69/23/56/561692356.db2.gz CWWCXCYXJZGDSQ-UHFFFAOYSA-N -1 1 725.839 7.870 1 30 KKEFMM CCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2C(=O)c2ccccc2)c(F)c1 ZINC000003980552 561692357 /nfs/dbraw/zinc/69/23/57/561692357.db2.gz CWWCXCYXJZGDSQ-UHFFFAOYSA-N -1 1 725.839 7.870 1 30 KKEFMM Cc1cncc(C)c1C[C@@H](c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OCF)c(OC2CCC2)c1 ZINC000026249136 561773725 /nfs/dbraw/zinc/77/37/25/561773725.db2.gz SHTXAVNQIHCYSE-DEOSSOPVSA-N -1 1 571.533 7.622 1 30 KKEFMM CCCCNC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c2ncc(NC(=O)CCC)c3C)cc1 ZINC000026286107 561779816 /nfs/dbraw/zinc/77/98/16/561779816.db2.gz ARDOFRQYQZJOFJ-UHFFFAOYSA-N -1 1 604.777 6.139 1 30 KKEFMM CCCCNC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c2ncc(NC(=O)CCC)c3C)cc1 ZINC000026286107 561779817 /nfs/dbraw/zinc/77/98/17/561779817.db2.gz ARDOFRQYQZJOFJ-UHFFFAOYSA-N -1 1 604.777 6.139 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ncsc3C(C)C)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000026395304 561786652 /nfs/dbraw/zinc/78/66/52/561786652.db2.gz NDTCITREMDWTMD-NDEPHWFRSA-N -1 1 517.757 7.201 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)c(F)c1 ZINC000026404427 561789476 /nfs/dbraw/zinc/78/94/76/561789476.db2.gz YZRHNUCZSNUXFT-UHFFFAOYSA-N -1 1 679.815 6.885 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)c(F)c1 ZINC000026404427 561789479 /nfs/dbraw/zinc/78/94/79/561789479.db2.gz YZRHNUCZSNUXFT-UHFFFAOYSA-N -1 1 679.815 6.885 1 30 KKEFMM CCCCc1nc(Sc2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026470481 561790389 /nfs/dbraw/zinc/79/03/89/561790389.db2.gz VQCNJHCHKUDIRC-UHFFFAOYSA-N -1 1 606.770 6.393 1 30 KKEFMM Cc1cccc(OCCCOc2ccc(-c3ccccc3COC(=O)[N-]S(=O)(=O)c3cccs3)cc2)c1 ZINC000026575178 561799062 /nfs/dbraw/zinc/79/90/62/561799062.db2.gz HQJKOUHLKGSJOE-UHFFFAOYSA-N -1 1 537.659 6.391 1 30 KKEFMM CC(C)(C)NC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3CCc3ccccc3C2=O)cc1 ZINC000026638622 561806174 /nfs/dbraw/zinc/80/61/74/561806174.db2.gz NEDZZCNAWAJSNV-UHFFFAOYSA-N -1 1 567.711 6.290 1 30 KKEFMM CC(C)(C)NC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3CCc3ccccc3C2=O)cc1 ZINC000026638622 561806176 /nfs/dbraw/zinc/80/61/76/561806176.db2.gz NEDZZCNAWAJSNV-UHFFFAOYSA-N -1 1 567.711 6.290 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3cccc(O)c3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1CO ZINC000027196770 561844404 /nfs/dbraw/zinc/84/44/04/561844404.db2.gz LFNYQBJJMYTMSM-HKBQPEDESA-N -1 1 518.675 6.827 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@](CCCC(=O)N(C)Cc2ccccc2)(c2ccccc2)OC1=O ZINC000027760488 561883964 /nfs/dbraw/zinc/88/39/64/561883964.db2.gz YTBSIVSLTVPNNV-JGCGQSQUSA-N -1 1 529.702 7.343 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCC(=O)Nc2ccccc2)(c2ccccc2)OC1=O ZINC000027763403 561884340 /nfs/dbraw/zinc/88/43/40/561884340.db2.gz VLFWZOXJSSVTDO-PMERELPUSA-N -1 1 501.648 7.323 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCCC(=O)NCCc2ccccc2)(c2ccccc2)OC1=O ZINC000027763255 561884352 /nfs/dbraw/zinc/88/43/52/561884352.db2.gz DKZRBSLFPXJQNM-XIFFEERXSA-N -1 1 543.729 7.433 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCC(=O)N(C)c2ccccc2)(c2ccccc2)OC1=O ZINC000027843447 561885280 /nfs/dbraw/zinc/88/52/80/561885280.db2.gz KGLJYMMVJYAAHV-HKBQPEDESA-N -1 1 515.675 7.347 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(N)cc3c2=O)cc1 ZINC000027984028 561892077 /nfs/dbraw/zinc/89/20/77/561892077.db2.gz PJPPXBZCUIKPNJ-UHFFFAOYSA-N -1 1 548.665 5.066 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(N)cc3c2=O)cc1 ZINC000027984028 561892080 /nfs/dbraw/zinc/89/20/80/561892080.db2.gz PJPPXBZCUIKPNJ-UHFFFAOYSA-N -1 1 548.665 5.066 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)NCC)cc3c2=O)cc1 ZINC000027985823 561892195 /nfs/dbraw/zinc/89/21/95/561892195.db2.gz PZOCTZOKEHEJTD-UHFFFAOYSA-N -1 1 633.771 6.015 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)NCC)cc3c2=O)cc1 ZINC000027985823 561892197 /nfs/dbraw/zinc/89/21/97/561892197.db2.gz PZOCTZOKEHEJTD-UHFFFAOYSA-N -1 1 633.771 6.015 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(=O)OCC)cc1 ZINC000028877065 561975930 /nfs/dbraw/zinc/97/59/30/561975930.db2.gz AQWQMRGDZSCLPM-UHFFFAOYSA-N -1 1 510.678 5.621 1 30 KKEFMM C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@H]3[C@H](C)CCCC([O-])(C(F)(F)F)C(F)(F)F)C[C@@H](O)C[C@@H]1O ZINC000029227487 562008637 /nfs/dbraw/zinc/00/86/37/562008637.db2.gz XPYGGHVSFMUHLH-BWMZMNOPSA-N -1 1 524.586 6.790 1 30 KKEFMM C=CCOc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1OC)O2 ZINC000034644078 562039539 /nfs/dbraw/zinc/03/95/39/562039539.db2.gz XDMGZVFTNUJGRX-JOKIHGTQSA-N -1 1 509.624 5.672 1 30 KKEFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4nc(-c5ccc(C#N)cc5)co4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802378 562041833 /nfs/dbraw/zinc/04/18/33/562041833.db2.gz WWTUVSFMSLUEKT-UHFFFAOYSA-N -1 1 552.543 5.423 1 30 KKEFMM C[C@@H](O)c1c[n+]([O-])ccc1C[C@@H](c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268732 562052790 /nfs/dbraw/zinc/05/27/90/562052790.db2.gz YYRKCTWXRHKWET-ACJLOTCBSA-N -1 1 617.436 6.263 1 30 KKEFMM Cc1c[n+]([O-])cc(C)c1C[C@H](c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268744 562052797 /nfs/dbraw/zinc/05/27/97/562052797.db2.gz TXQHCNQOCZKODH-LJQANCHMSA-N -1 1 601.437 6.826 1 30 KKEFMM Cc1cc(C[C@@H](c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc[n+]1[O-] ZINC000036268747 562052814 /nfs/dbraw/zinc/05/28/14/562052814.db2.gz MOHJWHDAZYJUDJ-SFHVURJKSA-N -1 1 587.410 6.518 1 30 KKEFMM CCCCCCCCCCCCCCN(C)S(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036330846 562056066 /nfs/dbraw/zinc/05/60/66/562056066.db2.gz IHEUWNAVTSIKOZ-UHFFFAOYSA-N -1 1 509.801 7.933 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccnc1 ZINC000038155919 562068057 /nfs/dbraw/zinc/06/80/57/562068057.db2.gz LTNNUYBWHJPEEU-YTTGMZPUSA-N -1 1 611.782 6.997 1 30 KKEFMM Cc1cc(SC2=C([O-])O[C@](CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1ccnc1 ZINC000038155931 562068211 /nfs/dbraw/zinc/06/82/11/562068211.db2.gz JUHVKHSKMQWQKM-HKBQPEDESA-N -1 1 613.802 6.274 1 30 KKEFMM COc1cc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@@]34C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C2=O)C4=O)ccc1[O-] ZINC000042806348 562089553 /nfs/dbraw/zinc/08/95/53/562089553.db2.gz KMXJENAJTXOUOJ-OAKZDBKWSA-N -1 1 616.839 8.892 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(Cc2ccccc2)C(=O)CCCC)c1 ZINC000043132728 562646335 /nfs/dbraw/zinc/64/63/35/562646335.db2.gz JYBAKKOXUSIEQZ-UHFFFAOYSA-N -1 1 598.831 7.752 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)[N-]c2cccc(C)c2C)c1 ZINC000043381909 562648131 /nfs/dbraw/zinc/64/81/31/562648131.db2.gz REJNPBWSTWIVAM-UHFFFAOYSA-N -1 1 585.855 8.030 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)C[C@H](O)[P@](=O)([O-])O ZINC000043628383 562650367 /nfs/dbraw/zinc/65/03/67/562650367.db2.gz UJCRVHXQBCMVRP-BFGHFXMOSA-N -1 1 648.822 7.681 1 30 KKEFMM O=c1c(O)c([O-])c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O ZINC000043888181 562651103 /nfs/dbraw/zinc/65/11/03/562651103.db2.gz IOLBANMTADLOPS-UHFFFAOYSA-N -1 1 578.305 7.573 1 30 KKEFMM O=c1c([O-])c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O ZINC000043888181 562651104 /nfs/dbraw/zinc/65/11/04/562651104.db2.gz IOLBANMTADLOPS-UHFFFAOYSA-N -1 1 578.305 7.573 1 30 KKEFMM C=C(C)c1cc2c(oc3cc([O-])c(CC=C(C)C)c(O)c3c2=O)c2c(O)c3c(c(O)c12)OC(C)(C)C=C3 ZINC000049073218 562664290 /nfs/dbraw/zinc/66/42/90/562664290.db2.gz LLUXECPYCJLZIY-UHFFFAOYSA-N -1 1 500.547 6.648 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)CCCCO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-] ZINC000049678313 562668508 /nfs/dbraw/zinc/66/85/08/562668508.db2.gz KHLPMTQWBNIODN-DEOSSOPVSA-N -1 1 507.649 6.533 1 30 KKEFMM CC(C)(O)c1ccc2c3[nH]c(-c4c(F)cccc4Cl)nc3c3ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc3c2c1 ZINC000049679715 562668955 /nfs/dbraw/zinc/66/89/55/562668955.db2.gz IOSXTTOQIDBRDM-UHFFFAOYSA-N -1 1 570.892 7.868 1 30 KKEFMM C=CCCOc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(OCCC=C)c(OC)c1)[C@@H](CO)O3)c(O)c2=O ZINC000049694907 562670009 /nfs/dbraw/zinc/67/00/09/562670009.db2.gz JGWZSZSEHHNPCR-NSJVFKKDSA-N -1 1 588.609 5.663 1 30 KKEFMM CCCCCCCCCCCC(=O)OC[C@@H]1Oc2ccc([C@H]3Oc4cc([O-])cc(O)c4C(=O)[C@@H]3O)cc2O[C@H]1c1ccc(O)c(OC)c1 ZINC000049777919 562680733 /nfs/dbraw/zinc/68/07/33/562680733.db2.gz WSZCESRBNQFEQT-GFKNBCHZSA-N -1 1 664.748 6.835 1 30 KKEFMM CCCCCCCCC(=O)OC[C@@H]1Oc2ccc([C@H]3Oc4cc([O-])cc(O)c4C(=O)[C@@H]3O)cc2O[C@@H]1c1ccc(O)c(OC)c1 ZINC000049778114 562680998 /nfs/dbraw/zinc/68/09/98/562680998.db2.gz CFXIPAFCWHBLSE-DLLFKZJKSA-N -1 1 622.667 5.664 1 30 KKEFMM C=C(C)CC[C@H](C[C@]12C[C@H]3[C@@H](C=C(C)C)[C@](C(=O)c4ccc([O-])c(O)c4)(C(=O)[C@@](CC=C(C)C)(C1=O)C3(C)C)C2=O)C(=C)C ZINC000049780540 562681877 /nfs/dbraw/zinc/68/18/77/562681877.db2.gz DKHLFUGLTCKVOA-HSTSWZBZSA-N -1 1 600.796 7.898 1 30 KKEFMM O=S(=O)([N-]c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1 ZINC000049792400 562684376 /nfs/dbraw/zinc/68/43/76/562684376.db2.gz QUSYRLKUNDKEBI-UHFFFAOYSA-N -1 1 579.497 7.670 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000049932180 562694789 /nfs/dbraw/zinc/69/47/89/562694789.db2.gz LNUBNHRKQWWRHQ-MGBGTMOVSA-N -1 1 677.807 8.654 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1 ZINC000055843139 562697782 /nfs/dbraw/zinc/69/77/82/562697782.db2.gz CQPIZSNWHCGPOD-SSEXGKCCSA-N -1 1 604.791 5.069 1 30 KKEFMM Cc1c(Cl)nc(NC(=O)OC(C)(C)C)c(=O)n1[C@H](C(=O)Nc1ccccc1C(=O)[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1 ZINC000058583610 562700100 /nfs/dbraw/zinc/70/01/00/562700100.db2.gz VZGOFPDZMMTZLV-DEOSSOPVSA-N -1 1 720.126 6.493 1 30 KKEFMM C/C=C(\C)C[C@@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc([O-])c(O)c4)=C2OC1(C)C)C3=O ZINC000064361271 562704740 /nfs/dbraw/zinc/70/47/40/562704740.db2.gz GTVKYYGSTASQIX-QKNYRUSGSA-N -1 1 602.812 8.589 1 30 KKEFMM Cc1ccc(S(=O)(=O)[N-]C(=O)NCCc2ccc(-c3c4cc(C(F)(F)F)cc(Cl)c4sc3C(=O)N(C)C)cc2)cc1 ZINC000066104182 562711640 /nfs/dbraw/zinc/71/16/40/562711640.db2.gz MLWXAWHTWHMUAG-UHFFFAOYSA-N -1 1 624.106 6.686 1 30 KKEFMM Cc1ccc(S(=O)(=O)N=C([O-])NCCc2ccc(-c3c4cc(C(F)(F)F)cc(Cl)c4sc3C(=O)N(C)C)cc2)cc1 ZINC000066104182 562711641 /nfs/dbraw/zinc/71/16/41/562711641.db2.gz MLWXAWHTWHMUAG-UHFFFAOYSA-N -1 1 624.106 6.686 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(C)cc2C)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000066252792 562714859 /nfs/dbraw/zinc/71/48/59/562714859.db2.gz HZKOPHPEOMSYFW-HEVIKAOCSA-N -1 1 617.808 7.930 1 30 KKEFMM CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)cc1C ZINC000070454664 562716351 /nfs/dbraw/zinc/71/63/51/562716351.db2.gz HMDRBBLFDINQDV-YTTGMZPUSA-N -1 1 617.830 6.992 1 30 KKEFMM COc1cc([O-])c(Br)cc1/C=C/C(=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000071340513 562719740 /nfs/dbraw/zinc/71/97/40/562719740.db2.gz RYJJWSXTQDXNMS-NTEUORMPSA-N -1 1 509.396 6.576 1 30 KKEFMM O=C1/C(=C/c2ccc([O-])c(Br)c2)CN(Cc2ccc(Cl)cc2)C/C1=C\c1ccc(O)c(Br)c1 ZINC000072108042 562721403 /nfs/dbraw/zinc/72/14/03/562721403.db2.gz RADKNBVRRFNZJK-LQGKIZFRSA-N -1 1 589.711 6.828 1 30 KKEFMM COc1ccc(CN2C/C(=C\c3ccc([O-])c(Br)c3)C(=O)/C(=C/c3ccc(O)c(Br)c3)C2)cc1 ZINC000072109989 562721671 /nfs/dbraw/zinc/72/16/71/562721671.db2.gz CDFVFSMPUWLODY-CLVAPQHMSA-N -1 1 585.292 6.183 1 30 KKEFMM COC(=O)[C@H]1C(/C=C/C(=O)c2ccc([O-])cc2)=Cc2cc(OC)c(OC)cc2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000084724199 562751127 /nfs/dbraw/zinc/75/11/27/562751127.db2.gz ZQJLRPDCIHLLBB-FTGFXOQOSA-N -1 1 560.599 5.192 1 30 KKEFMM COc1ccc(/C=C/C(=O)C(=Cc2ccc([O-])c(F)c2)C(=O)/C=C/c2ccc(OC)cc2OC)c(OC)c1 ZINC000084756958 562752336 /nfs/dbraw/zinc/75/23/36/562752336.db2.gz RDOUDLDSXMTAJG-UQNWOCKMSA-N -1 1 518.537 5.514 1 30 KKEFMM CCCCCCCCCCCNC(=O)N[C@@H](C(=O)[O-])[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(O)c2OC ZINC000095541529 562756177 /nfs/dbraw/zinc/75/61/77/562756177.db2.gz ZIEGSJXGDSSYRM-OXFRKBCLSA-N -1 1 776.888 5.153 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(N(Cc4ccccc4)C(=O)c4ccccc4)cc3c2=O)cc1 ZINC000095608897 562783788 /nfs/dbraw/zinc/78/37/88/562783788.db2.gz COHIQUMUMWMOJY-UHFFFAOYSA-N -1 1 805.035 9.591 1 30 KKEFMM CCOc1cc([C@H](Nc2ccc3cnccc3c2)C(=O)[N-]S(=O)(=O)c2ccccc2)ccc1OC(C)C ZINC000096284559 562795175 /nfs/dbraw/zinc/79/51/75/562795175.db2.gz SYQCWEBXGKFEOO-MHZLTWQESA-N -1 1 519.623 5.919 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccn1 ZINC000100053532 562806434 /nfs/dbraw/zinc/80/64/34/562806434.db2.gz YWCOIJGWLAKOJQ-YTTGMZPUSA-N -1 1 595.783 7.291 1 30 KKEFMM COC[C@@]12CC[C@@](COC)(C[C@@H](c3ccc(NC(=O)c4nc(C#N)c[n-]4)c(C4=CCC(C)(C)CC4)c3)C1)O2 ZINC000100619441 562807194 /nfs/dbraw/zinc/80/71/94/562807194.db2.gz WIFFVMZBWKVJMC-XYODJKDJSA-N -1 1 518.658 5.585 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3csc(CO)c3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000100828234 562808119 /nfs/dbraw/zinc/80/81/19/562808119.db2.gz AJZZKLTWLUIAQB-MHZLTWQESA-N -1 1 504.714 6.175 1 30 KKEFMM CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)C(=O)O1 ZINC000100885188 562808423 /nfs/dbraw/zinc/80/84/23/562808423.db2.gz JNITXAZPXYQJBC-DLFZDVPBSA-N -1 1 533.690 6.912 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@](CCCCC(=O)N2CCSCC2)(c2ccccc2)OC1=O ZINC000100970636 562808562 /nfs/dbraw/zinc/80/85/62/562808562.db2.gz VCAAHBGBQSFLAU-GDLZYMKVSA-N -1 1 525.736 6.650 1 30 KKEFMM CCCCCCc1cc2c(cc1O)CC(=O)C([C@@H](c1ccccc1)[C@H]1COc3cc(O)c(CCCCCC)c(O)c3C1)=C2[O-] ZINC000101001478 562808640 /nfs/dbraw/zinc/80/86/40/562808640.db2.gz HHOIKYGTSZDCLN-URNDWHGUSA-N -1 1 598.780 8.478 1 30 KKEFMM CCCCCCc1cc2c(cc1[O-])CC(=O)C([C@@H](c1ccccc1)[C@H]1COc3cc(O)c(CCCCCC)c(O)c3C1)C2=O ZINC000101001478 562808641 /nfs/dbraw/zinc/80/86/41/562808641.db2.gz HHOIKYGTSZDCLN-URNDWHGUSA-N -1 1 598.780 8.478 1 30 KKEFMM CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc([N-]S(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1 ZINC000101279059 562810208 /nfs/dbraw/zinc/81/02/08/562810208.db2.gz ZBHMRNYMELLCAK-JOMNFKBKSA-N -1 1 551.680 7.051 1 30 KKEFMM O=C(C=Cc1ccccc1Cl)Nc1ccc(C(=O)Nc2ccc3c(c2)N(O)C(=O)C3=C([O-])c2ccccc2)cc1 ZINC000101684474 562811715 /nfs/dbraw/zinc/81/17/15/562811715.db2.gz TVPNRHMLBMUNLS-QPKSJOODSA-N -1 1 551.986 6.406 1 30 KKEFMM C=C(C)CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)C(=C([O-])c3ccccc3)C(=O)[C@]3(CC=C(C)C)C[C@@]1(C)O[C@@]32O ZINC000103026547 562814096 /nfs/dbraw/zinc/81/40/96/562814096.db2.gz YSWMOTQKYHHEFG-VQSSYIAGSA-N -1 1 518.694 7.037 1 30 KKEFMM COCOc1ccc(C(=O)C2=C([O-])[C@]3(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]3(C)CCC=C(C)C)C2=O)cc1O ZINC000103143525 562814474 /nfs/dbraw/zinc/81/44/74/562814474.db2.gz JVHKNBCNHQVWAO-RIRQGDDHSA-N -1 1 646.865 9.336 1 30 KKEFMM COCOc1ccc(C([O-])=C2C(=O)[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C2=O)C3=O)cc1O ZINC000103143525 562814475 /nfs/dbraw/zinc/81/44/75/562814475.db2.gz JVHKNBCNHQVWAO-RIRQGDDHSA-N -1 1 646.865 9.336 1 30 KKEFMM CC(=O)c1c(O)c([C@@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c([O-])c([C@@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c1O ZINC000141746458 562833775 /nfs/dbraw/zinc/83/37/75/562833775.db2.gz JBCZOCJPZBVERT-VXKWHMMOSA-N -1 1 556.696 6.888 1 30 KKEFMM CCCCCC(=O)c1c(O)c([C@@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c([O-])c([C@@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O ZINC000150553391 562844657 /nfs/dbraw/zinc/84/46/57/562844657.db2.gz LQEXHUUSBGSPPT-FGZHOGPDSA-N -1 1 696.878 8.078 1 30 KKEFMM CC(C)=CCC/C(C)=C/Cc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)C1=CCC[C@@H]3C(C)(C)O[C@@]4(CC=C(C)C(=O)C4)[C@]13O2 ZINC000169295542 562852356 /nfs/dbraw/zinc/85/23/56/562852356.db2.gz BASBNFFOTUXIJJ-QMJSRKIBSA-N -1 1 600.796 8.205 1 30 KKEFMM Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(C#N)cc4)cc3)c3ccccc3n2)cc1C ZINC000169341545 562860838 /nfs/dbraw/zinc/86/08/38/562860838.db2.gz ALPNKCXYUONXDR-UHFFFAOYSA-N -1 1 532.625 6.443 1 30 KKEFMM C=C(C)[C@@H](O)Cc1c([O-])c2c(oc3c2c(O)c(C(=O)[C@@H](C)CC)c2c3C=CC(C)(C)O2)c(C(=O)[C@@H](C)CC)c1O ZINC000205721573 562875784 /nfs/dbraw/zinc/87/57/84/562875784.db2.gz LZPYYYPKOPHCHR-BXWFABGCSA-N -1 1 550.648 6.824 1 30 KKEFMM C=C(C)[C@@H](CC=C(C)C)C[C@]12C[C@@H](C[C@H](O)C(C)(C)OC)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O ZINC000299831587 562885612 /nfs/dbraw/zinc/88/56/12/562885612.db2.gz CUGYULTVVPEDBO-ZEJNRCRXSA-N -1 1 650.853 7.734 1 30 KKEFMM C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@@H](C[C@H](O)C(C)(C)OC)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O ZINC000299831578 562885632 /nfs/dbraw/zinc/88/56/32/562885632.db2.gz CUGYULTVVPEDBO-GPKAZVGASA-N -1 1 650.853 7.734 1 30 KKEFMM CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000473115014 562898992 /nfs/dbraw/zinc/89/89/92/562898992.db2.gz QNDZXOJKFBMSKZ-UHFFFAOYSA-N -1 1 659.830 6.025 1 30 KKEFMM O=C(Cc1ccc(Cl)c(SC2=C([O-])C[C@@H](c3c(Cl)cccc3Cl)CC2=O)c1)NCCO ZINC000473126335 562899768 /nfs/dbraw/zinc/89/97/68/562899768.db2.gz SDMUSQNNWVJMQO-CYBMUJFWSA-N -1 1 500.831 5.306 1 30 KKEFMM COc1cc([O-])c(C(=O)/C=C/c2ccc(O)cc2)c2c1C[C@@H](C/C=C/c1ccc(O)cc1)[C@H](c1ccc(O)cc1)O2 ZINC000473166087 562902980 /nfs/dbraw/zinc/90/29/80/562902980.db2.gz DGDVEYLFTFUZRU-NCYMQPEJSA-N -1 1 550.607 6.810 1 30 KKEFMM O=C(/C=C/c1ccccc1)c1c([O-])cc(O)c2c1O[C@@H](c1ccc(O)cc1)[C@H](C/C=C/c1ccc(O)cc1)C2 ZINC000473166260 562903012 /nfs/dbraw/zinc/90/30/12/562903012.db2.gz FUNYNLQOPXPFIH-UDXHRDSISA-N -1 1 520.581 6.801 1 30 KKEFMM CO[C@@H](C)[C@H]1C[C@@H](C)[C@H]([C@@H](C)/C=C\[C@@H]2CC[C@@H](C)[C@H](/C(=C/[C@@H]3CCC[C@@H](C)[C@@H]3[C@@H](C)C([O-])=C3C(=O)COC3=O)CO)O2)O1 ZINC000100777118 574412055 /nfs/dbraw/zinc/41/20/55/574412055.db2.gz XZJAKURZQBNKKX-VMWDSICISA-N -1 1 602.809 5.736 1 30 endogenous,in-man KKEFMM CCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)NC(C)C)cc3c2=O)cc1 ZINC000003842962 561684147 /nfs/dbraw/zinc/68/41/47/561684147.db2.gz HQRUKPDWWQAAIF-UHFFFAOYSA-N -1 1 619.744 5.624 1 30 KKEFMM CCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)NC(C)C)cc3c2=O)cc1 ZINC000003842962 561684149 /nfs/dbraw/zinc/68/41/49/561684149.db2.gz HQRUKPDWWQAAIF-UHFFFAOYSA-N -1 1 619.744 5.624 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2Oc2ccccc2)c(F)c1 ZINC000026294943 561781271 /nfs/dbraw/zinc/78/12/71/561781271.db2.gz LKUWPBMJUJRUDE-UHFFFAOYSA-N -1 1 727.855 8.821 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2Oc2ccccc2)c(F)c1 ZINC000026294943 561781272 /nfs/dbraw/zinc/78/12/72/561781272.db2.gz LKUWPBMJUJRUDE-UHFFFAOYSA-N -1 1 727.855 8.821 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c2ncc(NC(=O)CCCC)c3C)cc1 ZINC000026280672 561779025 /nfs/dbraw/zinc/77/90/25/561779025.db2.gz NQLVWYUXAWQXCF-UHFFFAOYSA-N -1 1 619.788 6.956 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c2ncc(NC(=O)CCCC)c3C)cc1 ZINC000026280672 561779026 /nfs/dbraw/zinc/77/90/26/561779026.db2.gz NQLVWYUXAWQXCF-UHFFFAOYSA-N -1 1 619.788 6.956 1 30 KKEFMM CCCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)cc1C ZINC000026290530 561780457 /nfs/dbraw/zinc/78/04/57/561780457.db2.gz VYATXVDAIMNAAW-PMERELPUSA-N -1 1 591.792 6.458 1 30 KKEFMM Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1 ZINC000026375484 561781766 /nfs/dbraw/zinc/78/17/66/561781766.db2.gz QKQPFTRYAVOMKN-JGCGQSQUSA-N -1 1 631.861 5.582 1 30 KKEFMM CCCCc1nc(SC)c([C@@](C)(O)C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000026577597 561801835 /nfs/dbraw/zinc/80/18/35/561801835.db2.gz AJAKYPNJLRSACU-SSEXGKCCSA-N -1 1 616.806 5.036 1 30 KKEFMM CCCCc1nc(SC)c([C@@](C)(O)C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000026577597 561801836 /nfs/dbraw/zinc/80/18/36/561801836.db2.gz AJAKYPNJLRSACU-SSEXGKCCSA-N -1 1 616.806 5.036 1 30 KKEFMM CCCCc1nc(SC)c([C@@H](C)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026578030 561802599 /nfs/dbraw/zinc/80/25/99/561802599.db2.gz YVMCKTRCEGFQBI-JOCHJYFZSA-N -1 1 620.797 6.244 1 30 KKEFMM O=C([N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(=O)c3ccccc3c3ccccc32)cc1)NCCc1cccs1 ZINC000026646107 561807511 /nfs/dbraw/zinc/80/75/11/561807511.db2.gz QGNHTLCLXQCVCD-UHFFFAOYSA-N -1 1 593.730 6.367 1 30 KKEFMM O=c1c2ccccc2c2ccccc2n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCc2cccs2)cc1 ZINC000026646107 561807514 /nfs/dbraw/zinc/80/75/14/561807514.db2.gz QGNHTLCLXQCVCD-UHFFFAOYSA-N -1 1 593.730 6.367 1 30 KKEFMM O=C([N-]S(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3CCc3ccccc3C2=O)cc1)NCCc1ccccc1 ZINC000026649188 561808047 /nfs/dbraw/zinc/80/80/47/561808047.db2.gz SUPSIBIAKFFGJM-UHFFFAOYSA-N -1 1 615.755 6.734 1 30 KKEFMM O=C1c2ccccc2CCc2ccccc2N1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCc2ccccc2)cc1 ZINC000026649188 561808049 /nfs/dbraw/zinc/80/80/49/561808049.db2.gz SUPSIBIAKFFGJM-UHFFFAOYSA-N -1 1 615.755 6.734 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@](CCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)(c2ccccc2)OC1=O ZINC000027852853 561886212 /nfs/dbraw/zinc/88/62/12/561886212.db2.gz SWKXKPAOZMMEBD-MGBGTMOVSA-N -1 1 594.774 6.764 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1 ZINC000027989720 561892828 /nfs/dbraw/zinc/89/28/28/561892828.db2.gz MJEPQKBDKGYZND-DHUJRADRSA-N -1 1 635.848 8.169 1 30 KKEFMM CCNS(=O)(=O)Nc1cc(C(C)(C)C)c(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)cc1C ZINC000027994442 561893628 /nfs/dbraw/zinc/89/36/28/561893628.db2.gz REZSSOSYLGQTHW-GDLZYMKVSA-N -1 1 576.781 6.101 1 30 KKEFMM COc1ccc(C2=CC(=O)[C@@H]3C(=O)C=C([O-])C(c4cc(-c5cc(O)c6c(=O)cc(OC)cc-6o5)ccc4OC)[C@H]3O2)cc1 ZINC000028462573 561925536 /nfs/dbraw/zinc/92/55/36/561925536.db2.gz MFSBODFLFYAJJW-JHOUSYSJSA-N -1 1 582.561 5.541 1 30 KKEFMM COc1ccc(C2=CC(=O)[C@@H]3C(=O)C=C([O-])C(c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)[C@H]3O2)cc1 ZINC000028462573 561925537 /nfs/dbraw/zinc/92/55/37/561925537.db2.gz MFSBODFLFYAJJW-JHOUSYSJSA-N -1 1 582.561 5.541 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C(C)=O)c2ccc(C)cc2)cc1 ZINC000028877039 561975919 /nfs/dbraw/zinc/97/59/19/561975919.db2.gz KJZJFEAOMOZVIM-UHFFFAOYSA-N -1 1 556.750 6.895 1 30 KKEFMM C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@H](C)/C=C/CC([O-])(C(F)(F)F)C(F)(F)F)C[C@@H](O)C[C@@H]1O ZINC000029241616 562010186 /nfs/dbraw/zinc/01/01/86/562010186.db2.gz WGCLWTGSTAXIAA-QSMRSEADSA-N -1 1 522.570 6.566 1 30 KKEFMM C=CCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1OC)O2 ZINC000034644079 562039549 /nfs/dbraw/zinc/03/95/49/562039549.db2.gz XDMGZVFTNUJGRX-YPAMIWDWSA-N -1 1 509.624 5.672 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)OCCCCCCC[C@H](CO[P@](=O)([O-])OC)NC(C)=O ZINC000036175924 562049121 /nfs/dbraw/zinc/04/91/21/562049121.db2.gz KQCQWICVMFFGEY-HHHXNRCGSA-N -1 1 549.730 7.620 1 30 KKEFMM CCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3nc(=O)o[n-]3)cc2)CC1 ZINC000036176030 562049172 /nfs/dbraw/zinc/04/91/72/562049172.db2.gz OPZCQWPYINXWCE-UHFFFAOYSA-N -1 1 512.739 6.605 1 30 KKEFMM CCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3nc(=O)o[n-]3)cc2)CC1 ZINC000036176026 562049212 /nfs/dbraw/zinc/04/92/12/562049212.db2.gz KCTPIHXVLNNXIG-UHFFFAOYSA-N -1 1 540.793 7.385 1 30 KKEFMM CCCCCCCCCCCCCCCCOc1c([O-])c2c(=O)cc(-c3ccc(O)c(O)c3)oc2cc1OC ZINC000036241681 562051956 /nfs/dbraw/zinc/05/19/56/562051956.db2.gz MNLYMKCSPADTAF-UHFFFAOYSA-N -1 1 540.697 8.446 1 30 KKEFMM Cc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1[C@@H](Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268707 562052685 /nfs/dbraw/zinc/05/26/85/562052685.db2.gz NSHNYBPSXRQLAS-SFHVURJKSA-N -1 1 587.410 6.518 1 30 KKEFMM Cc1c[n+]([O-])cc(C)c1C[C@@H](c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268740 562052751 /nfs/dbraw/zinc/05/27/51/562052751.db2.gz TXQHCNQOCZKODH-IBGZPJMESA-N -1 1 601.437 6.826 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1 ZINC000038155899 562068079 /nfs/dbraw/zinc/06/80/79/562068079.db2.gz RLOFDDOPXITEMK-WJOKGBTCSA-N -1 1 581.756 6.999 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(C)(=O)=O ZINC000038155912 562068149 /nfs/dbraw/zinc/06/81/49/562068149.db2.gz WWIBJDWXLHOZAX-NDEPHWFRSA-N -1 1 547.739 6.206 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)N(C)C ZINC000038155926 562068215 /nfs/dbraw/zinc/06/82/15/562068215.db2.gz OFRBTSUEIBEAOW-LJAQVGFWSA-N -1 1 576.781 6.053 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NC(=O)OC(C)(C)C ZINC000038156467 562068218 /nfs/dbraw/zinc/06/82/18/562068218.db2.gz NOFRPFCYAXRNRH-JGCGQSQUSA-N -1 1 569.764 8.181 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NC(=O)c1cccnc1 ZINC000038146846 562065462 /nfs/dbraw/zinc/06/54/62/562065462.db2.gz JIHADIJMRIVUKK-XIFFEERXSA-N -1 1 574.743 7.482 1 30 KKEFMM CC(C)=CCCc1c(C)c(CCC=C(C)C)c2cc3c(c([O-])c2c1O)C(=O)CC(=O)[C@H]3CCC=C(C)C ZINC000100003276 560053897 /nfs/dbraw/zinc/05/38/97/560053897.db2.gz MOEAIDZYQVVRRP-VWLOTQADSA-N -1 1 502.695 8.825 1 30 biogenic,in-vitro KKEFMM CCCC1(CC[C@@H]2CC#C[C@@H](c3ccccc3)c3cc(O)c(OC)cc3CCC([O-])=CC2=O)CCCC1 ZINC000085631626 560067772 /nfs/dbraw/zinc/06/77/72/560067772.db2.gz XWLJDHRDYYKRNZ-LSYYVWMOSA-N -1 1 500.679 7.158 1 30 biogenic,in-vitro KKEFMM CCCCCC[C@@H]1CC#C[C@@H](c2ccccc2)c2c(cc(OC)c(O)c2CCc2ccccc2)CCC([O-])=C(O)C1=O ZINC000085631615 560067926 /nfs/dbraw/zinc/06/79/26/560067926.db2.gz NOIYLQSCIFRDPU-LKOLQCMFSA-N -1 1 566.738 6.743 1 30 biogenic,in-vitro KKEFMM CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@@]1(O)C[C@@H](CCCO)[C@H](Cc2ccnc(N)c2)C1 ZINC000085492705 560075094 /nfs/dbraw/zinc/07/50/94/560075094.db2.gz BMQVTYIVAGPHHY-VCUFMJLISA-N -1 1 578.835 5.640 1 30 biogenic,in-vitro KKEFMM CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@@]1(O)C[C@@H](Cc2ccnc(N)c2)C[C@H]1Cc1ccc[nH]1 ZINC000085492679 560075202 /nfs/dbraw/zinc/07/52/02/560075202.db2.gz MDSUSVPIMNFLSK-NMDSYSSDSA-N -1 1 598.849 6.224 1 30 biogenic,in-vitro KKEFMM CC(C)=CCc1c(C)cc(O)c2c([O-])c3c(cc12)C(CC=C(C)C)(CC=C(C)C)C1=C(C=CC(C)(C)O1)C3=O ZINC000015267612 560229951 /nfs/dbraw/zinc/22/99/51/560229951.db2.gz KFXIGAOBONVSQG-UHFFFAOYSA-N -1 1 526.717 8.834 1 30 biogenic,in-vitro KKEFMM N#Cc1ccc(OCCCCCn2cc(C=C3NC(=S)[N-]C3=O)c3cc(Br)ccc32)cc1 ZINC000043063457 562645264 /nfs/dbraw/zinc/64/52/64/562645264.db2.gz GTYPHPKAFMZQNI-MTJSOVHGSA-N -1 1 509.429 5.281 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCCCCC)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000043562154 562649763 /nfs/dbraw/zinc/64/97/63/562649763.db2.gz RNBGRVYUFKXXCC-KYJUHHDHSA-N -1 1 569.764 7.303 1 30 KKEFMM CCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000043569578 562649834 /nfs/dbraw/zinc/64/98/34/562649834.db2.gz QTNUKPUYAGPOIX-BVRKHOPBSA-N -1 1 620.768 6.553 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCCC(C)C)cc1)C(=O)C[P@](=O)([O-])O ZINC000043569550 562649863 /nfs/dbraw/zinc/64/98/63/562649863.db2.gz CAPIWTOPWXNGNR-GDLZYMKVSA-N -1 1 567.748 7.367 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cn(Cc2ccccc2)c2ccccc12)[C@@H](O)C[P@](=O)([O-])O ZINC000043641025 562650495 /nfs/dbraw/zinc/65/04/95/562650495.db2.gz UPQJNGGXTGBGHF-TWJUONSBSA-N -1 1 612.792 7.737 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[P@](=O)([O-])O ZINC000043641154 562650522 /nfs/dbraw/zinc/65/05/22/562650522.db2.gz XRTRRRVLVXYONA-SANMLTNESA-N -1 1 520.651 6.423 1 30 KKEFMM CCCCCCCCCCCC(=O)O[C@H](CC)c1[n-]c2c(cccc2C(F)(F)F)c(=O)c1C(=O)Nc1nccs1 ZINC000043938704 562651243 /nfs/dbraw/zinc/65/12/43/562651243.db2.gz DAKDECDDNHHPAG-OAQYLSRUSA-N -1 1 579.685 8.583 1 30 KKEFMM CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)Cc1ccc(C(=O)c2ccc([O-])cc2)cc1 ZINC000044053401 562652006 /nfs/dbraw/zinc/65/20/06/562652006.db2.gz YZBBMDNOOZKYAV-KKUMVYOXSA-N -1 1 535.769 7.680 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000044093609 562652326 /nfs/dbraw/zinc/65/23/26/562652326.db2.gz WVTXNQGXQGFWGB-FIRIVFDPSA-N -1 1 590.742 6.708 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)O[C@H](C)CO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-] ZINC000049695128 562670240 /nfs/dbraw/zinc/67/02/40/562670240.db2.gz JHFZTWRQZYQZIS-YADHBBJMSA-N -1 1 509.621 5.725 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])O[C@@H](C)[C@H]([NH3+])C(=O)[O-] ZINC000049723319 562673207 /nfs/dbraw/zinc/67/32/07/562673207.db2.gz MDBKKASQWRTMEB-ZDXQCDESSA-N -1 1 539.647 5.086 1 30 KKEFMM CCCCCCCCCCCCCCCCCCCCOC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000049756940 562675346 /nfs/dbraw/zinc/67/53/46/562675346.db2.gz GIBKNSMHWJEAQM-UHFFFAOYSA-N -1 1 592.817 10.129 1 30 KKEFMM CCCCCCCCCCCCCCCCCCCCOC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049756940 562675347 /nfs/dbraw/zinc/67/53/47/562675347.db2.gz GIBKNSMHWJEAQM-UHFFFAOYSA-N -1 1 592.817 10.129 1 30 KKEFMM CC(C)(C)C#C[C@@H](CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)[O-])[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000049757058 562675475 /nfs/dbraw/zinc/67/54/75/562675475.db2.gz IALNJMQIZBSHQV-NLWGTHIKSA-N -1 1 513.469 6.939 1 30 KKEFMM CCCCCCCCCCCCCCOC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000049762292 562676431 /nfs/dbraw/zinc/67/64/31/562676431.db2.gz IBHLXNGSNVBLIQ-UHFFFAOYSA-N -1 1 508.655 7.789 1 30 KKEFMM CCCCCCCCCCCCCCOC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049762292 562676432 /nfs/dbraw/zinc/67/64/32/562676432.db2.gz IBHLXNGSNVBLIQ-UHFFFAOYSA-N -1 1 508.655 7.789 1 30 KKEFMM C=C(C)[C@@H]1C[C@]23C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c4ccc([O-])c(O)c4)=C2O[C@H]1C=C(C)C)C3=O ZINC000049777510 562680177 /nfs/dbraw/zinc/68/01/77/562680177.db2.gz AFHKVDYTQYGRHC-BLLUYHQZSA-N -1 1 600.796 8.365 1 30 KKEFMM CCCCCCCCCCCCCCCCCCOc1ccc(N2CCN(Cc3ccc(Cc4nc(=O)o[n-]4)cc3)CC2)cc1 ZINC000049792473 562684387 /nfs/dbraw/zinc/68/43/87/562684387.db2.gz MNTJYDDCSYGSSY-UHFFFAOYSA-N -1 1 618.907 9.329 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O ZINC000049793216 562684647 /nfs/dbraw/zinc/68/46/47/562684647.db2.gz XGSJSRKHVBKJED-UHFFFAOYSA-N -1 1 524.662 7.563 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1ccnc1 ZINC000053275922 562697023 /nfs/dbraw/zinc/69/70/23/562697023.db2.gz VJKGLRDLUQSADW-GDLZYMKVSA-N -1 1 586.732 5.761 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(OC)c(C)c2)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000066259075 562715144 /nfs/dbraw/zinc/71/51/44/562715144.db2.gz XWCFATUQAGBKJT-JHOUSYSJSA-N -1 1 633.807 7.630 1 30 KKEFMM C=C(C)[C@H](C)c1cc(C(=O)/C=C/c2cc(Br)c(O[C@H]3CCCCO3)cc2OC)ccc1[O-] ZINC000071411220 562720203 /nfs/dbraw/zinc/72/02/03/562720203.db2.gz ZCPZTASRMQSNMO-IFXGPSPNSA-N -1 1 501.417 6.644 1 30 KKEFMM Cc1ccccc1CN1C/C(=C\c2ccc([O-])c(Br)c2)C(=O)/C(=C/c2ccc(O)c(Br)c2)C1 ZINC000072107291 562721249 /nfs/dbraw/zinc/72/12/49/562721249.db2.gz ACMXKKCTUDISBF-OIEABDAFSA-N -1 1 569.293 6.483 1 30 KKEFMM O=C1/C(=C/c2ccc([O-])c(Br)c2)CN(CCc2ccccc2)C/C1=C\c1ccc(O)c(Br)c1 ZINC000072109837 562721663 /nfs/dbraw/zinc/72/16/63/562721663.db2.gz INDVSFRGHHEXBZ-ADYPVIEZSA-N -1 1 569.293 6.217 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OCC)c2C)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000072114031 562722640 /nfs/dbraw/zinc/72/26/40/562722640.db2.gz YPJATZKRUQQKOR-TWJUONSBSA-N -1 1 662.849 7.723 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC(C)C)c2C)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000072115252 562722886 /nfs/dbraw/zinc/72/28/86/562722886.db2.gz MZTFIWJUKLAGOP-LRHLLKFHSA-N -1 1 676.876 8.112 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2Cl)c1 ZINC000084732300 562751780 /nfs/dbraw/zinc/75/17/80/562751780.db2.gz VGNCCKYZSIBBJE-UHFFFAOYSA-N -1 1 510.081 5.931 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2-c2cccs2)c1 ZINC000084732319 562751764 /nfs/dbraw/zinc/75/17/64/562751764.db2.gz FBEALKLDJMORHJ-UHFFFAOYSA-N -1 1 557.763 7.006 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2cnc3ccccc32)c1 ZINC000084732328 562751783 /nfs/dbraw/zinc/75/17/83/562751783.db2.gz IWHLTCWGFHCHHJ-UHFFFAOYSA-N -1 1 525.696 6.431 1 30 KKEFMM CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2cc(C(=O)/C=C/c3ccccn3)c([O-])cc2O1 ZINC000095585900 562773762 /nfs/dbraw/zinc/77/37/62/562773762.db2.gz ICNSOCZBSLZGMY-KZLCOFNZSA-N -1 1 519.770 9.206 1 30 KKEFMM CC1(C)CC=C(c2cc(C3CC(C)(C)S(=O)(=O)C(C)(C)C3)ccc2NC(=O)c2nc(C#N)c[n-]2)CC1 ZINC000096168488 562790711 /nfs/dbraw/zinc/79/07/11/562790711.db2.gz IJHJSHFKVNEYSN-UHFFFAOYSA-N -1 1 508.688 5.977 1 30 KKEFMM Cc1cc(SC2=C([O-])O[C@](CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccnc1 ZINC000100053507 562806412 /nfs/dbraw/zinc/80/64/12/562806412.db2.gz FHQXSRIWVXITSU-YTTGMZPUSA-N -1 1 610.798 6.874 1 30 KKEFMM Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccnc1 ZINC000100053505 562806428 /nfs/dbraw/zinc/80/64/28/562806428.db2.gz FHQXSRIWVXITSU-JGCGQSQUSA-N -1 1 610.798 6.874 1 30 KKEFMM COC[C@@]12CC[C@@](COC)(C[C@H](c3ccc(NC(=O)c4nc(C#N)c[n-]4)c(C4=CCC(C)(C)CC4)c3)C1)O2 ZINC000100619442 562807171 /nfs/dbraw/zinc/80/71/71/562807171.db2.gz WIFFVMZBWKVJMC-QCNSNUBNSA-N -1 1 518.658 5.585 1 30 KKEFMM CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)C(=O)O1 ZINC000100769862 562807832 /nfs/dbraw/zinc/80/78/32/562807832.db2.gz JUOQYFXFIPHIFL-GMCHKSTQSA-N -1 1 558.700 6.783 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NC(=O)c1ccc(C#N)cc1 ZINC000100830303 562808170 /nfs/dbraw/zinc/80/81/70/562808170.db2.gz MCIDNGYHNKOIPI-PGUFJCEWSA-N -1 1 582.766 8.253 1 30 KKEFMM CC(=O)Nc1nc(CC[C@@]2(C(C)C)CC([O-])=C(Sc3cc(C)c(CO)cc3C(C)(C)C)C(=O)O2)cs1 ZINC000100889075 562808443 /nfs/dbraw/zinc/80/84/43/562808443.db2.gz UMMUIYBNMFNADT-MHZLTWQESA-N -1 1 532.728 6.036 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCCC(=O)N2CCSCC2)(c2ccccc2)OC1=O ZINC000100970637 562808585 /nfs/dbraw/zinc/80/85/85/562808585.db2.gz VCAAHBGBQSFLAU-LJAQVGFWSA-N -1 1 525.736 6.650 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1 ZINC000100985181 562808603 /nfs/dbraw/zinc/80/86/03/562808603.db2.gz RLOFDDOPXITEMK-HKBQPEDESA-N -1 1 581.756 6.999 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C#N)cc1 ZINC000100987441 562808626 /nfs/dbraw/zinc/80/86/26/562808626.db2.gz LZHGCJLCKSBXHL-UMSFTDKQSA-N -1 1 618.821 7.801 1 30 KKEFMM CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc([N-]S(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1 ZINC000101279051 562810150 /nfs/dbraw/zinc/81/01/50/562810150.db2.gz ZBHMRNYMELLCAK-DHIFEGFHSA-N -1 1 551.680 7.051 1 30 KKEFMM C=C(C)[C@H](O)C[C@H](C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O)C(=C)C ZINC000102080924 562812707 /nfs/dbraw/zinc/81/27/07/562812707.db2.gz DIAUICLIYKIHDM-DVWZSJOGSA-N -1 1 618.811 7.885 1 30 KKEFMM CCCCCCCCCCOc1ccc(-c2coc3cc(OCCCCCCCCCC)cc(=O)c-3c2[O-])cc1 ZINC000103273916 562823104 /nfs/dbraw/zinc/82/31/04/562823104.db2.gz QSHXUEGMXLRSGM-UHFFFAOYSA-N -1 1 550.780 10.205 1 30 KKEFMM COc1cc(-c2cc(NC(=O)Nc3cc(OCC[NH+](C)C)ccc3C)cc(OC)c2OC)ccc1/C(C)=N/[O-] ZINC000169324005 562857232 /nfs/dbraw/zinc/85/72/32/562857232.db2.gz HMYVFNTZPRFULV-BIZUNTBRSA-N -1 1 536.629 5.470 1 30 KKEFMM COc1cc(-c2cc(NC(=O)Nc3cc(OCC[NH+]4CCCCC4)ccc3C)cc(OC)c2OC)ccc1/C(C)=N/[O-] ZINC000169324011 562857258 /nfs/dbraw/zinc/85/72/58/562857258.db2.gz LQRWGNUFBIFEKD-FADJLKOXSA-N -1 1 576.694 6.395 1 30 KKEFMM C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@H]3[C@@H](C=C(C)C)[C@](C(=O)c4ccc([O-])c(O)c4)(C(=O)[C@@](CC=C(C)C)(C1=O)C3(C)C)C2=O ZINC000299833971 562886342 /nfs/dbraw/zinc/88/63/42/562886342.db2.gz PZEUWVRPGGVSMR-HSTSWZBZSA-N -1 1 600.796 7.898 1 30 KKEFMM CC(=O)c1c2c(c(OC(=O)c3ccccc3Br)c(C)c1OC(=O)c1ccccc1Br)[C@]1(C)C(=CC(=O)C(C(C)=O)=C1[O-])O2 ZINC000299838425 562887860 /nfs/dbraw/zinc/88/78/60/562887860.db2.gz QNPQRALTODYAES-YTTGMZPUSA-N -1 1 710.327 6.679 1 30 KKEFMM CC(=O)c1c2c(c(OC(=O)c3ccccc3Br)c(C)c1OC(=O)c1ccccc1Br)[C@]1(C)C(=CC(=O)C(=C(C)[O-])C1=O)O2 ZINC000299838425 562887861 /nfs/dbraw/zinc/88/78/61/562887861.db2.gz QNPQRALTODYAES-YTTGMZPUSA-N -1 1 710.327 6.679 1 30 KKEFMM CC(=O)c1ccc(-n2cc(COc3ccc(C=CC(=O)c4cc5c(cc4[O-])OC(C)(C)CC5)cc3)nn2)cc1 ZINC000299864672 562894192 /nfs/dbraw/zinc/89/41/92/562894192.db2.gz RTOUBCOTEIXULV-AWNIVKPZSA-N -1 1 523.589 5.754 1 30 KKEFMM CCOC(=O)Cc1ccc(Cl)c(SC2=C([O-])C[C@H](c3c(Cl)ccc(-c4ccccc4)c3Cl)CC2=O)c1 ZINC000473120518 562899359 /nfs/dbraw/zinc/89/93/59/562899359.db2.gz DUJYBFXNJOYEHL-SFHVURJKSA-N -1 1 561.914 8.428 1 30 KKEFMM CCCCCC(=O)c1c(O)c([C@@H](CC(C)C)C2C(=O)CC(C)(C)CC2=O)c([O-])c([C@@H](CC(C)C)C2C(=O)CC(C)(C)CC2=O)c1O ZINC000473129613 562899986 /nfs/dbraw/zinc/89/99/86/562899986.db2.gz HUILNBNQDDEZBF-GOTSBHOMSA-N -1 1 640.858 9.228 1 30 KKEFMM COc1ccc(CCC(=O)C2=C([O-])[C@]3(CC=C(C)C)C=CC(C)(C)OC3=C(CC=C(C)C)C2=O)cc1O ZINC000653771364 562911786 /nfs/dbraw/zinc/91/17/86/562911786.db2.gz BCOKIBKYEDKYNI-VBZULSSRSA-N -1 1 506.639 6.615 1 30 KKEFMM COc1ccc(CCC(=O)C2=C([O-])C(CC=C(C)C)=C3OC(C)(C)C=C[C@@]3(CC=C(C)C)C2=O)cc1O ZINC000653771364 562911787 /nfs/dbraw/zinc/91/17/87/562911787.db2.gz BCOKIBKYEDKYNI-VBZULSSRSA-N -1 1 506.639 6.615 1 30 KKEFMM C=C(C)CC[C@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O)C(=C)C ZINC000100076977 565191871 /nfs/dbraw/zinc/19/18/71/565191871.db2.gz TZZQZCIACNYHBG-ATFZOKGUSA-N -1 1 602.812 8.758 1 30 biogenic,in-vitro KKEFMM CCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c(CC=C(C)CC(=O)C=C(C)C)c([O-])c1C=O ZINC000085602354 571786413 /nfs/dbraw/zinc/78/64/13/571786413.db2.gz OGYBKWUOLWCQDS-VFCFBJKWSA-N -1 1 570.811 9.152 1 30 endogenous,in-man KKEFMM CO[C@@H](C)[C@@H]1C[C@@H](C)[C@H]([C@@H](C)/C=C\[C@@H]2CC[C@@H](C)[C@H](/C(=C/[C@@H]3CCC[C@@H](C)[C@@H]3[C@@H](C)C([O-])=C3C(=O)COC3=O)CO)O2)O1 ZINC000100777113 574412062 /nfs/dbraw/zinc/41/20/62/574412062.db2.gz XZJAKURZQBNKKX-PGTDACKUSA-N -1 1 602.809 5.736 1 30 endogenous,in-man KKEFMM N#Cc1ccc(S(=O)(=O)Cc2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000100904955 581101136 /nfs/dbraw/zinc/10/11/36/581101136.db2.gz QSNLPOUOPUCCQP-AREMUKBSSA-N -1 1 503.620 5.392 1 30 KKEFMM COc1ccc(C(=O)/C=C/c2ccc(Oc3cc(C(=O)/C=C\c4ccc(O)cc4)c(O)cc3OC)cc2)c([O-])c1 ZINC000095914854 291979718 /nfs/dbraw/zinc/97/97/18/291979718.db2.gz KGGDBGGPDRWGEC-AUYDJSIHSA-N -1 1 538.552 6.405 1 30 biogenic,in-vitro KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)cc1 ZINC000003842995 561684103 /nfs/dbraw/zinc/68/41/03/561684103.db2.gz AEJPLKVXLXBIJD-UHFFFAOYSA-N -1 1 661.825 6.746 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)cc1 ZINC000003842995 561684105 /nfs/dbraw/zinc/68/41/05/561684105.db2.gz AEJPLKVXLXBIJD-UHFFFAOYSA-N -1 1 661.825 6.746 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3ccccc32)cc1 ZINC000003917794 561685257 /nfs/dbraw/zinc/68/52/57/561685257.db2.gz NSMJSOSYBQFNAU-UHFFFAOYSA-N -1 1 553.750 6.993 1 30 KKEFMM COC(=O)c1c(C(F)(F)F)[n-]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6o5)ccc4[nH]1)C3=CC2=O ZINC000003952456 561690552 /nfs/dbraw/zinc/69/05/52/561690552.db2.gz BTYZFVBFAUFOHD-MKTHODDLSA-N -1 1 614.536 5.794 1 30 KKEFMM COC(=O)c1c(C(F)(F)F)[n-]c2c1[C@]13C[C@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O ZINC000014300253 561739591 /nfs/dbraw/zinc/73/95/91/561739591.db2.gz KTLVLCQCJZMUEX-AZYRPFHASA-N -1 1 613.552 5.529 1 30 KKEFMM N#Cc1ccc2nc([C@H](Cc3ccc([C@H]4CC(=O)[N-]S4(=O)=O)cc3)Nc3nc4ccccc4s3)[nH]c2c1 ZINC000014955287 561747385 /nfs/dbraw/zinc/74/73/85/561747385.db2.gz KURDXZVTVJKSSE-JTHBVZDNSA-N -1 1 528.619 5.171 1 30 KKEFMM CC(C)(C)c1ccc([C@@H](Oc2ccc(C(=O)Nc3nnn[n-]3)cc2)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1 ZINC000026168529 561769565 /nfs/dbraw/zinc/76/95/65/561769565.db2.gz CWDASHXSVSFWKM-MUUNZHRXSA-N -1 1 546.631 6.559 1 30 KKEFMM CC(C)(C)c1ccc([C@@H](Oc2ccc(C(=O)Nc3nn[n-]n3)cc2)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1 ZINC000026168529 561769568 /nfs/dbraw/zinc/76/95/68/561769568.db2.gz CWDASHXSVSFWKM-MUUNZHRXSA-N -1 1 546.631 6.559 1 30 KKEFMM CCCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCCC(=O)Nc2ccccc2)c(F)c1 ZINC000026292965 561780865 /nfs/dbraw/zinc/78/08/65/561780865.db2.gz ODRDBMOWIAECPK-UHFFFAOYSA-N -1 1 706.837 7.248 1 30 KKEFMM CCCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCCC(=O)Nc2ccccc2)c(F)c1 ZINC000026292965 561780867 /nfs/dbraw/zinc/78/08/67/561780867.db2.gz ODRDBMOWIAECPK-UHFFFAOYSA-N -1 1 706.837 7.248 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N(C)C ZINC000026376511 561782179 /nfs/dbraw/zinc/78/21/79/561782179.db2.gz HMOCZEIYKIIQNV-GDLZYMKVSA-N -1 1 577.765 6.020 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3c[nH]c4ccccc34)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000026383648 561783823 /nfs/dbraw/zinc/78/38/23/561783823.db2.gz WPUMZOISPKYNEE-SSEXGKCCSA-N -1 1 507.696 7.102 1 30 KKEFMM CCCCNC(O)=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc(SC)c2C(=O)[O-])cc1 ZINC000026468408 561790005 /nfs/dbraw/zinc/79/00/05/561790005.db2.gz GBZHQPCAGQMJRB-UHFFFAOYSA-N -1 1 558.726 5.354 1 30 KKEFMM CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NC(c2ccccc2)c2ccccc2)cc1 ZINC000026577292 561801402 /nfs/dbraw/zinc/80/14/02/561801402.db2.gz NGMCDKOUNYTGHB-UHFFFAOYSA-N -1 1 668.841 7.343 1 30 KKEFMM CCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCC2CCCCC2)cc1 ZINC000026578066 561802610 /nfs/dbraw/zinc/80/26/10/561802610.db2.gz YSGIAKKTMVFFFK-UHFFFAOYSA-N -1 1 570.737 5.354 1 30 KKEFMM CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NC2CCCCC2)cc1 ZINC000026579199 561804341 /nfs/dbraw/zinc/80/43/41/561804341.db2.gz ZPXVWAHYWRQXLS-UHFFFAOYSA-N -1 1 570.737 5.496 1 30 KKEFMM CC(C)(C)c1cc(/C=C2\C(=O)c3ccc([O-])cc3O[C@H]2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O ZINC000026638078 561806148 /nfs/dbraw/zinc/80/61/48/561806148.db2.gz DMKQUILUGIGHIL-YGGYQYFSSA-N -1 1 584.797 9.393 1 30 KKEFMM CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NC2CCCCC2)cc1 ZINC000026642822 561806992 /nfs/dbraw/zinc/80/69/92/561806992.db2.gz BEIVIEJLXARNLI-UHFFFAOYSA-N -1 1 580.751 5.325 1 30 KKEFMM CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NC2CCCCC2)cc1 ZINC000026642822 561806993 /nfs/dbraw/zinc/80/69/93/561806993.db2.gz BEIVIEJLXARNLI-UHFFFAOYSA-N -1 1 580.751 5.325 1 30 KKEFMM CC(C)c1ccc(C(C)(C)C)c(SC2=C([O-])C[C@@](CCc3ccccc3)(c3ccccc3)OC2=O)c1 ZINC000027200716 561845100 /nfs/dbraw/zinc/84/51/00/561845100.db2.gz CPQPZXMJZPBCEV-YTTGMZPUSA-N -1 1 500.704 8.444 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCC(=O)N(C)CCc2ccccc2)(c2ccccc2)OC1=O ZINC000027768378 561884858 /nfs/dbraw/zinc/88/48/58/561884858.db2.gz OPKZYZCPYWWXHX-XIFFEERXSA-N -1 1 543.729 7.386 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1 ZINC000027983626 561891927 /nfs/dbraw/zinc/89/19/27/561891927.db2.gz MBLTWHSSOKWQPT-HKBQPEDESA-N -1 1 600.730 7.105 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1ccnc1 ZINC000027987860 561892537 /nfs/dbraw/zinc/89/25/37/561892537.db2.gz IRLGONNSNFLBDG-UMSFTDKQSA-N -1 1 654.851 7.321 1 30 KKEFMM CN(Cc1cc(Cl)cc(-c2cc(-c3cc(C(F)(F)F)ccc3Cl)c(C#N)c(=O)[n-]2)c1[O-])C(=O)CC[NH+]1CCCC1 ZINC000028821580 561966396 /nfs/dbraw/zinc/96/63/96/561966396.db2.gz JJLLLNSQFXKXDY-UHFFFAOYSA-N -1 1 593.433 6.468 1 30 KKEFMM CCCCC[NH+]1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[n-]3)c2[O-])CC1 ZINC000028821594 561966464 /nfs/dbraw/zinc/96/64/64/561966464.db2.gz VXJHBGJLIFZTRS-UHFFFAOYSA-N -1 1 649.541 7.885 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(=O)CCCC)cc1 ZINC000028877059 561975887 /nfs/dbraw/zinc/97/58/87/561975887.db2.gz FPSSUMFGXKYIAT-UHFFFAOYSA-N -1 1 522.733 6.182 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(Cc2ccccc2)C(=O)CCCC)cc1 ZINC000028877019 561975923 /nfs/dbraw/zinc/97/59/23/561975923.db2.gz DCDHFBFRPGCTTC-UHFFFAOYSA-N -1 1 598.831 7.752 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(N(Cc4ccccc4)C(C)=O)cc3c2=O)cc1 ZINC000029325344 562013340 /nfs/dbraw/zinc/01/33/40/562013340.db2.gz IZEAVCQFOKRGSQ-UHFFFAOYSA-N -1 1 742.964 8.297 1 30 KKEFMM C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@H]3[C@H](C)/C=C/CC([O-])(C(F)(F)F)C(F)(F)F)C[C@@H](O)C[C@@H]1O ZINC000029241630 562010205 /nfs/dbraw/zinc/01/02/05/562010205.db2.gz WGCLWTGSTAXIAA-XYXAQRJYSA-N -1 1 522.570 6.566 1 30 KKEFMM C=C1/C(=C\C=C\[C@@H]2CC[C@](C)([C@H](C)C[C@@H](C)CCCC([O-])(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O ZINC000029393718 562017998 /nfs/dbraw/zinc/01/79/98/562017998.db2.gz GAXMDQOFIOCLAS-RKEFCQTDSA-N -1 1 554.656 7.672 1 30 KKEFMM CCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(CCCc3nc(=O)o[n-]3)cc2)CC1 ZINC000036176002 562049236 /nfs/dbraw/zinc/04/92/36/562049236.db2.gz KVCPGCYYXWYSBS-UHFFFAOYSA-N -1 1 512.739 6.409 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1 ZINC000038155908 562068032 /nfs/dbraw/zinc/06/80/32/562068032.db2.gz MJYXPDQIKRBDOY-XIFFEERXSA-N -1 1 609.810 7.635 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccn1 ZINC000038155915 562068131 /nfs/dbraw/zinc/06/81/31/562068131.db2.gz DUVAQVXWHZWINP-YTTGMZPUSA-N -1 1 611.782 6.997 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NC(=O)c1cccc(C#N)c1 ZINC000038156466 562068280 /nfs/dbraw/zinc/06/82/80/562068280.db2.gz ZHXRYDAPXSYNOD-DHUJRADRSA-N -1 1 598.765 7.958 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1ccnc1 ZINC000038155906 562068025 /nfs/dbraw/zinc/06/80/25/562068025.db2.gz UDAZJLRLVLQJFQ-HKBQPEDESA-N -1 1 598.787 6.692 1 30 KKEFMM CC(C)=CCCc1c(C)c(CCC=C(C)C)c2cc3c(c([O-])c2c1O)C(=O)CC(=O)[C@@H]3CCC=C(C)C ZINC000100003103 560053894 /nfs/dbraw/zinc/05/38/94/560053894.db2.gz MOEAIDZYQVVRRP-RUZDIDTESA-N -1 1 502.695 8.825 1 30 biogenic,in-vitro KKEFMM C=C(C)[C@H]1Cc2c([O-])c3c(=O)c4c(c(C/C=C(\C)CCC=C(C)C)c-3oc2-c2c(O)cc(O)c(O)c21)OC(C)(C)C=C4 ZINC000085739881 560066841 /nfs/dbraw/zinc/06/68/41/560066841.db2.gz RCSUVVNGRJMHQT-ZVYKEMNCSA-N -1 1 570.682 7.918 1 30 biogenic,in-vitro KKEFMM CCC[C@H](CO)[C@H]1CCC[C@H]2C#C[C@@H](c3ccccc3)c3cc(O)c(OC)cc3CCC([O-])=CC(=O)[C@@H]2C1 ZINC000085631559 560067764 /nfs/dbraw/zinc/06/77/64/560067764.db2.gz NELXFOFEVIFMKO-FOPSMZKXSA-N -1 1 516.678 5.842 1 30 biogenic,in-vitro KKEFMM CCCC1([C@H]2CCC[C@H]3C#C[C@@H](c4ccccc4)c4cc(O)c(OC)cc4CCC([O-])=CC(=O)[C@@H]3C2)CCCC1 ZINC000085631578 560067888 /nfs/dbraw/zinc/06/78/88/560067888.db2.gz VKAQMZAGWNBWAA-YGJQFJFHSA-N -1 1 540.744 7.794 1 30 biogenic,in-vitro KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(CC)C(=O)c2cccs2)c1 ZINC000043132731 562646349 /nfs/dbraw/zinc/64/63/49/562646349.db2.gz BOHAXSMFYAASRF-UHFFFAOYSA-N -1 1 562.779 6.757 1 30 KKEFMM CCCCCCCc1ccc(NC(=O)C=Cc2ccc(-c3nc[nH]c3-c3ccc(C=CC(=O)[O-])cc3)cc2)cc1 ZINC000043226790 562647176 /nfs/dbraw/zinc/64/71/76/562647176.db2.gz NPJNRCKPEXNFHZ-HOFJZWJUSA-N -1 1 533.672 8.006 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(Cc2cccc(OC)c2)cc1-c1ccc(Cn2ccnc2)cc1 ZINC000043532657 562649420 /nfs/dbraw/zinc/64/94/20/562649420.db2.gz BECFIRDMFABPHG-UHFFFAOYSA-N -1 1 539.679 5.679 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000043569683 562649860 /nfs/dbraw/zinc/64/98/60/562649860.db2.gz LRFVSHVAQRCXJH-CQTOTRCISA-N -1 1 648.822 7.333 1 30 KKEFMM CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])O[C@@H]1CC[C@@H](O)[C@H](O)[C@H]1O)OC ZINC000044360621 562655643 /nfs/dbraw/zinc/65/56/43/562655643.db2.gz XSYODYDCSYFRRB-QXLMEFJZSA-N -1 1 568.729 5.658 1 30 KKEFMM CCCCCCCCCCCc1c2oc3c(c2cc(OC)c1O)C(=O)C(=O)C(CCCCCCCCCCC)=C3[O-] ZINC000044418431 562657315 /nfs/dbraw/zinc/65/73/15/562657315.db2.gz GMGRAGPXURLASU-UHFFFAOYSA-N -1 1 568.795 10.332 1 30 biogenic,in-vitro KKEFMM CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])O[C@H]1C[NH2+][C@@H](C(=O)[O-])C1 ZINC000049679050 562668739 /nfs/dbraw/zinc/66/87/39/562668739.db2.gz IQWNCAYPTZMTSA-WXFUMESZSA-N -1 1 551.658 5.101 1 30 KKEFMM C=CCCOc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(OCCC=C)c(OC)c1)[C@H](CO)O3)c(O)c2=O ZINC000049694904 562669894 /nfs/dbraw/zinc/66/98/94/562669894.db2.gz JGWZSZSEHHNPCR-GMCHKSTQSA-N -1 1 588.609 5.663 1 30 KKEFMM CCCCCCCCC(=O)OC[C@H]1Oc2ccc([C@H]3Oc4cc([O-])cc(O)c4C(=O)[C@@H]3O)cc2O[C@@H]1c1ccc(O)c(OC)c1 ZINC000049778113 562680969 /nfs/dbraw/zinc/68/09/69/562680969.db2.gz CFXIPAFCWHBLSE-LEGYJCIVSA-N -1 1 622.667 5.664 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccsc2C(=O)OC)[n-]n1 ZINC000049802210 562685543 /nfs/dbraw/zinc/68/55/43/562685543.db2.gz UKCLCLYZNAHSFL-UHFFFAOYSA-N -1 1 517.736 7.954 1 30 KKEFMM N#Cc1cccc([N-]S(=O)(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(S(=O)(=O)Nc6cccc(C#N)c6)cc5c4)cc3c2)c1 ZINC000049799589 562685367 /nfs/dbraw/zinc/68/53/67/562685367.db2.gz OBYFNUOIRGHOPX-UHFFFAOYSA-N -1 1 672.748 6.982 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccsc2C(=O)OC)n[n-]1 ZINC000049802210 562685542 /nfs/dbraw/zinc/68/55/42/562685542.db2.gz UKCLCLYZNAHSFL-UHFFFAOYSA-N -1 1 517.736 7.954 1 30 KKEFMM CCCCN(Cc1cc(OC(F)(F)F)ccc1O)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000049881595 562690959 /nfs/dbraw/zinc/69/09/59/562690959.db2.gz GUMNJMLKNVBADL-UHFFFAOYSA-N -1 1 505.377 6.410 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000049932181 562694793 /nfs/dbraw/zinc/69/47/93/562694793.db2.gz LNUBNHRKQWWRHQ-XIFFEERXSA-N -1 1 677.807 8.654 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1 ZINC000055843140 562697826 /nfs/dbraw/zinc/69/78/26/562697826.db2.gz GEXSSUCEKWLPEV-JGCGQSQUSA-N -1 1 632.845 5.705 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1CO ZINC000061959326 562704297 /nfs/dbraw/zinc/70/42/97/562704297.db2.gz BAHUFJIEFSNUTF-HKBQPEDESA-N -1 1 524.723 7.251 1 30 KKEFMM Cc1cc2c(sc(C(=O)N(C)C)c2-c2ccc(CCNC(=O)[N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)c(C)c1 ZINC000066100063 562711180 /nfs/dbraw/zinc/71/11/80/562711180.db2.gz YZAQXCXJBZNAJC-UHFFFAOYSA-N -1 1 570.136 5.975 1 30 KKEFMM Cc1cc2c(sc(C(=O)N(C)C)c2-c2ccc(CCNC([O-])=NS(=O)(=O)c3ccc(Cl)cc3)cc2)c(C)c1 ZINC000066100063 562711181 /nfs/dbraw/zinc/71/11/81/562711181.db2.gz YZAQXCXJBZNAJC-UHFFFAOYSA-N -1 1 570.136 5.975 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(OC)c(C)c2)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000066258739 562715067 /nfs/dbraw/zinc/71/50/67/562715067.db2.gz XWCFATUQAGBKJT-LQJZCPKCSA-N -1 1 633.807 7.630 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(=O)[N-]S(=O)(=O)c4c(OC)cccc4OC)CC3)cc1C)C2 ZINC000068120105 562715822 /nfs/dbraw/zinc/71/58/22/562715822.db2.gz LQTJPCVWGKNTLZ-UHFFFAOYSA-N -1 1 673.788 6.091 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC([O-])=NS(=O)(=O)c4c(OC)cccc4OC)CC3)cc1C)C2 ZINC000068120105 562715823 /nfs/dbraw/zinc/71/58/23/562715823.db2.gz LQTJPCVWGKNTLZ-UHFFFAOYSA-N -1 1 673.788 6.091 1 30 KKEFMM COc1cccc(CN2C/C(=C\c3ccc([O-])c(Br)c3)C(=O)/C(=C/c3ccc(O)c(Br)c3)C2)c1 ZINC000072109988 562721650 /nfs/dbraw/zinc/72/16/50/562721650.db2.gz FXUFRGUDCXBIIU-VDEHPEQNSA-N -1 1 585.292 6.183 1 30 KKEFMM COc1cc(/C=C/C(=O)c2ccc([O-])cc2)ccc1OCCCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1 ZINC000072178827 562732161 /nfs/dbraw/zinc/73/21/61/562732161.db2.gz FFDDEBWDNHDUDZ-XFADDWSHSA-N -1 1 665.747 6.046 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(Cc2cccnc2)C(=O)c2ccccc2)c1 ZINC000084730669 562751671 /nfs/dbraw/zinc/75/16/71/562751671.db2.gz ZAXANGCTEXEZBO-UHFFFAOYSA-N -1 1 619.809 7.271 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2-c2ccccc2)c1 ZINC000084731807 562751732 /nfs/dbraw/zinc/75/17/32/562751732.db2.gz VCNPAPVCWXSSPT-UHFFFAOYSA-N -1 1 551.734 6.945 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(C)C(=O)CCCC)c1 ZINC000084739910 562752003 /nfs/dbraw/zinc/75/20/03/562752003.db2.gz NAILCQRRFPIRKD-UHFFFAOYSA-N -1 1 522.733 6.182 1 30 KKEFMM CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)[O-])cc1 ZINC000095538471 562754830 /nfs/dbraw/zinc/75/48/30/562754830.db2.gz PCPQBDFOZPYRAU-QXUSSCGESA-N -1 1 755.913 5.611 1 30 KKEFMM O=C(C=Cc1ccc(C=C2SC(=O)[N-]C2=O)cc1)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 ZINC000095573655 562769759 /nfs/dbraw/zinc/76/97/59/562769759.db2.gz LNOYTABGBIPPDO-OIAIYLQQSA-N -1 1 547.632 7.065 1 30 KKEFMM CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)CCc2cc(C(=O)/C=C/c3cccnc3)c([O-])cc2O1 ZINC000095588678 562774714 /nfs/dbraw/zinc/77/47/14/562774714.db2.gz OAYPVATYQVLMHB-QRVXWPTGSA-N -1 1 519.770 9.206 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1 ZINC000096126912 562790397 /nfs/dbraw/zinc/79/03/97/562790397.db2.gz ODIIZMVBIZJABG-DIPNUNPCSA-N -1 1 675.869 8.398 1 30 KKEFMM CCOC(=O)c1cc(C(C)(C)C)nc(Oc2cccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c2)c1C#N ZINC000096271595 562793835 /nfs/dbraw/zinc/79/38/35/562793835.db2.gz RBRDEWBRPQBVDG-UHFFFAOYSA-N -1 1 514.003 5.674 1 30 KKEFMM CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)[N-]S(=O)(=O)c2ccccc2S(=O)(=O)CC)ccc1OC(C)C ZINC000096284588 562795218 /nfs/dbraw/zinc/79/52/18/562795218.db2.gz YRIAAWIYWKODTC-GDLZYMKVSA-N -1 1 611.742 5.713 1 30 KKEFMM O=C([N-]S(=O)(=O)c1ccc(NC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCOC3)CC2)cc1 ZINC000098208053 562805955 /nfs/dbraw/zinc/80/59/55/562805955.db2.gz AJWKZOOIFOHKSK-UHFFFAOYSA-N -1 1 696.226 5.529 1 30 in-vitro KKEFMM CCCC1(CCc2ccccc2)OC(=O)C([C@@H](CC)c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)C(=O)O1 ZINC000100840415 562808197 /nfs/dbraw/zinc/80/81/97/562808197.db2.gz LLRUCAGEOIYJHP-DHIFEGFHSA-N -1 1 560.672 6.325 1 30 KKEFMM CCCC1(CCc2ccccc2)OC(=O)C([C@H](CC)c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)C(=O)O1 ZINC000100840418 562808217 /nfs/dbraw/zinc/80/82/17/562808217.db2.gz LLRUCAGEOIYJHP-JOMNFKBKSA-N -1 1 560.672 6.325 1 30 KKEFMM CCCC1(CCc2ccccc2)OC(=O)C([C@@H](CC)c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)C(=O)O1 ZINC000100840416 562808223 /nfs/dbraw/zinc/80/82/23/562808223.db2.gz LLRUCAGEOIYJHP-JTSJOTPCSA-N -1 1 560.672 6.325 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@](CCCCC(=O)N2CCOCC2)(c2ccccc2)OC1=O ZINC000100967072 562808583 /nfs/dbraw/zinc/80/85/83/562808583.db2.gz JNFRNZRXVBXINX-GDLZYMKVSA-N -1 1 509.668 5.933 1 30 KKEFMM CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc([N-]S(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1 ZINC000101279066 562810193 /nfs/dbraw/zinc/81/01/93/562810193.db2.gz ZBHMRNYMELLCAK-DLFZDVPBSA-N -1 1 551.680 7.051 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(C)(=O)=O ZINC000101346432 562810380 /nfs/dbraw/zinc/81/03/80/562810380.db2.gz RGQMDYDYMVXSBN-SANMLTNESA-N -1 1 519.685 5.570 1 30 KKEFMM CC(=O)c1c(O)c([C@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c([O-])c([C@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c1O ZINC000141746030 562833764 /nfs/dbraw/zinc/83/37/64/562833764.db2.gz JBCZOCJPZBVERT-FGZHOGPDSA-N -1 1 556.696 6.888 1 30 KKEFMM COCOc1ccc(C(=O)C2=C([O-])[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C2=O)C3=O)cc1OCOC ZINC000150550971 562844583 /nfs/dbraw/zinc/84/45/83/562844583.db2.gz RYUKYUPHXBORIM-AOTOHQJUSA-N -1 1 690.918 9.613 1 30 KKEFMM COCOc1ccc(C([O-])=C2C(=O)[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C2=O)C3=O)cc1OCOC ZINC000150550971 562844584 /nfs/dbraw/zinc/84/45/84/562844584.db2.gz RYUKYUPHXBORIM-AOTOHQJUSA-N -1 1 690.918 9.613 1 30 KKEFMM CO[C@@H](C)[C@H]1C[C@H](C)[C@H]([C@@H](C)/C=C/[C@H]2CC[C@@H](C)[C@H](/C(=C/[C@H]3CCC[C@@H](C)[C@@H]3[C@H](C)C([O-])=C3C(=O)COC3=O)CO)O2)O1 ZINC000169292496 562852026 /nfs/dbraw/zinc/85/20/26/562852026.db2.gz BJUFZCRLMQPLMO-OYCXKJBDSA-N -1 1 602.809 5.736 1 30 in-man KKEFMM COc1ccc(CSC(C)(C)c2ccc(NC(=O)c3nc(C#N)c[n-]3)c(C3=CCC(C)(C)CC3)c2)cc1 ZINC000169701087 562867978 /nfs/dbraw/zinc/86/79/78/562867978.db2.gz YKTALACUHZKUKQ-UHFFFAOYSA-N -1 1 514.695 7.304 1 30 KKEFMM COc1ccc(/C=C/C(=O)c2c3c(c(OC)c(C)c2[O-])[C@]2(C)C(=Cc4c(c(C)nn4-c4ccccc4)[C@H]2O)O3)cc1OC ZINC000299837462 562887486 /nfs/dbraw/zinc/88/74/86/562887486.db2.gz ONLLJBKGHXMCFL-HYAKUXNKSA-N -1 1 580.637 5.855 1 30 KKEFMM CC1(C)CCc2c([O-])c(C(=O)/C=C/c3ccc(OCc4cn(-c5ccc(Br)cc5)nn4)cc3)ccc2O1 ZINC000299854508 562891407 /nfs/dbraw/zinc/89/14/07/562891407.db2.gz AAGHSTDDDPJYAK-WLRTZDKTSA-N -1 1 560.448 6.314 1 30 KKEFMM O=C1C[C@H](c2c(Cl)ccc(N3CCN(C4CC4)CC3)c2Cl)CC([O-])=C1Sc1ccccc1Cl ZINC000473127229 562899793 /nfs/dbraw/zinc/89/97/93/562899793.db2.gz VEGWXSCWSIDWLY-OAHLLOKOSA-N -1 1 523.913 6.940 1 30 KKEFMM COc1ccc(C2=C(C(=O)c3ccco3)C(=O)O/C2=C\c2ccc([O-])c(Br)c2)cc1Br ZINC000473131884 562900160 /nfs/dbraw/zinc/90/01/60/562900160.db2.gz PUEVHTKWHBLBLL-GRSHGNNSSA-N -1 1 546.167 5.753 1 30 KKEFMM CCCCCC(=O)c1c(O)c([C@H](CC(C)C)C2C(=O)CC(C)(C)CC2=O)c([O-])c([C@@H](CC(C)C)C2C(=O)CC(C)(C)CC2=O)c1O ZINC000473129614 562900022 /nfs/dbraw/zinc/90/00/22/562900022.db2.gz HUILNBNQDDEZBF-ZRZAMGCNSA-N -1 1 640.858 9.228 1 30 KKEFMM CC[C@H](C)C(=O)C1=C([O-])[C@@]2(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(O)C2)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O ZINC000473134209 562900505 /nfs/dbraw/zinc/90/05/05/562900505.db2.gz GSBKHIDNJGPPFQ-AECORHAGSA-N -1 1 514.703 5.573 1 30 KKEFMM CC[C@H](C)C([O-])=C1C(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)[C@]2(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(O)C2)C1=O ZINC000473134209 562900506 /nfs/dbraw/zinc/90/05/06/562900506.db2.gz GSBKHIDNJGPPFQ-AECORHAGSA-N -1 1 514.703 5.573 1 30 KKEFMM CC1(C)O[C@@H]2[C@H](O1)[C@]1(C)C[C@H](c3ccc(NC(=O)c4nc(C#N)c[n-]4)c(C4=CCC(C)(C)CC4)n3)C[C@@]2(C)O1 ZINC000473233260 562904489 /nfs/dbraw/zinc/90/44/89/562904489.db2.gz KQBWZHVBJLXMFF-GDWPRWODSA-N -1 1 531.657 5.467 1 30 KKEFMM CCCCCCCOc1cc([O-])c2c(=O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1 ZINC000653706008 562907707 /nfs/dbraw/zinc/90/77/07/562907707.db2.gz KYFAILDZZVRCNT-JTSJOTPCSA-N -1 1 578.614 5.808 1 30 KKEFMM CCC[C@H](CO)[C@H]1C[C@H](C2(c3ccnc(N)c3)CCCC2)C[C@@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC([O-])=CC(=O)[C@H]2C1 ZINC000085631426 565164705 /nfs/dbraw/zinc/16/47/05/565164705.db2.gz ICEULVJLQXXKLX-PCHZCPFXSA-N -1 1 676.898 7.557 1 30 biogenic,in-vitro KKEFMM C=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O ZINC000103549189 565195760 /nfs/dbraw/zinc/19/57/60/565195760.db2.gz QDKLRKZQSOQWJQ-AXUJFQPTSA-N -1 1 602.812 8.915 1 30 biogenic,in-vitro KKEFMM C=C(C)CC[C@H](C[C@]12C[C@@H]3[C@H](C=C(C)C)[C@](C(=O)c4ccc([O-])c(O)c4)(C1=O)C(=O)[C@](CC=C(C)C)(C2=O)C3(C)C)C(=C)C ZINC000049802436 291889765 /nfs/dbraw/zinc/88/97/65/291889765.db2.gz DKHLFUGLTCKVOA-ZDIUPJILSA-N -1 1 600.796 7.898 1 30 biogenic,in-vitro KKEFMM CC(C)=CCC[C@@H]1[C@H](C/C=C/C(C)C)C[C@H]2C=C(C(=O)c3ccc([O-])c(O)c3)C(=O)[C@]1(C=C(C)C)C2=O ZINC000095486108 291910444 /nfs/dbraw/zinc/91/04/44/291910444.db2.gz INEMJQDOOSBBEY-HEHFXNRZSA-N -1 1 504.667 6.912 1 30 biogenic,in-vitro KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(C)=O)c(F)c1 ZINC000003944637 561689909 /nfs/dbraw/zinc/68/99/09/561689909.db2.gz SEXCTFJUJONZSQ-UHFFFAOYSA-N -1 1 543.661 5.874 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(C)=O)c(F)c1 ZINC000003944637 561689910 /nfs/dbraw/zinc/68/99/10/561689910.db2.gz SEXCTFJUJONZSQ-UHFFFAOYSA-N -1 1 543.661 5.874 1 30 KKEFMM CCCCCCCCCCCCCCCCOC[C@@H](COCC(F)(F)F)O[P@](=O)([O-])OCO ZINC000008035143 561704244 /nfs/dbraw/zinc/70/42/44/561704244.db2.gz LTJRPMXBLUJHIO-NRFANRHFSA-N -1 1 508.555 6.515 1 30 KKEFMM CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)cc1C ZINC000026278745 561778773 /nfs/dbraw/zinc/77/87/73/561778773.db2.gz KCWAXIFWFZTOSI-LJAQVGFWSA-N -1 1 561.766 6.362 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1 ZINC000026282281 561779114 /nfs/dbraw/zinc/77/91/14/561779114.db2.gz PURZDGBWJMLXAG-JGCGQSQUSA-N -1 1 616.846 6.000 1 30 KKEFMM CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)cc1C ZINC000026285117 561779744 /nfs/dbraw/zinc/77/97/44/561779744.db2.gz RWVVNADMIPQITL-LJAQVGFWSA-N -1 1 577.765 6.067 1 30 KKEFMM CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C([O-])O[C@](CCc3ccc(N)cc3)(C(C)C)CC2=O)cc1C ZINC000026285199 561779850 /nfs/dbraw/zinc/77/98/50/561779850.db2.gz DKMXEBZKRGKHRS-LJAQVGFWSA-N -1 1 576.781 5.944 1 30 KKEFMM CCCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)cc1C ZINC000026289249 561780317 /nfs/dbraw/zinc/78/03/17/561780317.db2.gz AIANQOLSSBJVOH-MUUNZHRXSA-N -1 1 563.738 5.821 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccsc3CO)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000026388272 561785049 /nfs/dbraw/zinc/78/50/49/561785049.db2.gz VVUWWHYZOLVVAJ-HHHXNRCGSA-N -1 1 504.714 6.175 1 30 KKEFMM CCCCc1nc(SCCCCOC(C)=O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026403870 561789214 /nfs/dbraw/zinc/78/92/14/561789214.db2.gz HASPDSSLPCUTJO-UHFFFAOYSA-N -1 1 644.816 5.677 1 30 KKEFMM CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCC2CCCC2)cc1 ZINC000026578068 561802635 /nfs/dbraw/zinc/80/26/35/561802635.db2.gz HMNAZNFDSYYJDN-UHFFFAOYSA-N -1 1 570.737 5.354 1 30 KKEFMM CCCc1nc(SC)c([C@@](O)(Cc2ccccc2)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026578644 561803683 /nfs/dbraw/zinc/80/36/83/561803683.db2.gz WAMWWAFDBORYFI-QNGWXLTQSA-N -1 1 698.867 6.180 1 30 KKEFMM O=C([N-]S(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3CCc3ccccc3C2=O)cc1)NCc1ccccc1 ZINC000026649194 561808104 /nfs/dbraw/zinc/80/81/04/561808104.db2.gz RSQUCGOTNBPZPO-UHFFFAOYSA-N -1 1 601.728 6.692 1 30 KKEFMM O=C1c2ccccc2CCc2ccccc2N1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026649194 561808106 /nfs/dbraw/zinc/80/81/06/561808106.db2.gz RSQUCGOTNBPZPO-UHFFFAOYSA-N -1 1 601.728 6.692 1 30 KKEFMM C[C@H](NC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3CCc3ccccc3C2=O)cc1)c1ccccc1 ZINC000026650425 561808342 /nfs/dbraw/zinc/80/83/42/561808342.db2.gz PSUDCTAAYXAZSG-SANMLTNESA-N -1 1 615.755 7.253 1 30 KKEFMM C[C@H](NC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3CCc3ccccc3C2=O)cc1)c1ccccc1 ZINC000026650425 561808343 /nfs/dbraw/zinc/80/83/43/561808343.db2.gz PSUDCTAAYXAZSG-SANMLTNESA-N -1 1 615.755 7.253 1 30 KKEFMM O=C([N-]S(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3CCc3ccccc3C2=O)cc1)NCCCc1ccccc1 ZINC000026651452 561808442 /nfs/dbraw/zinc/80/84/42/561808442.db2.gz ZCOHPOWCSRHBRU-UHFFFAOYSA-N -1 1 629.782 7.124 1 30 KKEFMM O=C1c2ccccc2CCc2ccccc2N1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCCc2ccccc2)cc1 ZINC000026651452 561808444 /nfs/dbraw/zinc/80/84/44/561808444.db2.gz ZCOHPOWCSRHBRU-UHFFFAOYSA-N -1 1 629.782 7.124 1 30 KKEFMM O=C1c2c([O-])ccc(Cl)c2C(=O)C(Sc2cccc3ccccc32)=C1Sc1cccc2ccccc21 ZINC000026731935 561816773 /nfs/dbraw/zinc/81/67/73/561816773.db2.gz VBPVUXPPJUQORU-UHFFFAOYSA-N -1 1 525.050 8.527 1 30 KKEFMM Cc1ccc(C(C)(C)C)c(SC2=C([O-])C[C@@](CCc3ccccc3)(c3ccc(OCCO)cc3)OC2=O)c1 ZINC000027193227 561843844 /nfs/dbraw/zinc/84/38/44/561843844.db2.gz YDSDPSRTLFZXNU-YTTGMZPUSA-N -1 1 532.702 7.001 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCCC(=O)Nc2ccccc2)(c2ccccc2)OC1=O ZINC000027844889 561885435 /nfs/dbraw/zinc/88/54/35/561885435.db2.gz RVWFZTPTDHNANC-HKBQPEDESA-N -1 1 515.675 7.713 1 30 KKEFMM CCCCc1[nH+]cc(C(=O)[O-])n1Cc1ccc(-c2ccccc2NS(=O)(=O)[N-]C(=O)c2ccccc2)cc1 ZINC000027849162 561885896 /nfs/dbraw/zinc/88/58/96/561885896.db2.gz ODCJVXLDEVNVEY-UHFFFAOYSA-N -1 1 532.622 5.301 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccs1 ZINC000027986495 561892299 /nfs/dbraw/zinc/89/22/99/561892299.db2.gz RGJBOHBUXQUSJK-WJOKGBTCSA-N -1 1 616.823 7.664 1 30 KKEFMM C=C1/C(=C\C=C\[C@@H]2CC[C@](C)([C@H](C)C[C@H](C)CCCC([O-])(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O ZINC000029393721 562018043 /nfs/dbraw/zinc/01/80/43/562018043.db2.gz GAXMDQOFIOCLAS-MGNXQBIESA-N -1 1 554.656 7.672 1 30 KKEFMM C[C@@H](c1cc[n+]([O-])cc1)[C@@H](c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268712 562052713 /nfs/dbraw/zinc/05/27/13/562052713.db2.gz ODBDVZDFRNCOCN-RBZFPXEDSA-N -1 1 587.410 6.771 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1cccc(C#N)c1 ZINC000038155900 562068087 /nfs/dbraw/zinc/06/80/87/562068087.db2.gz YESIADDYQSLPFT-UUWRZZSWSA-N -1 1 634.820 7.507 1 30 KKEFMM CCN(Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1Cl ZINC000038149636 562066023 /nfs/dbraw/zinc/06/60/23/562066023.db2.gz KIBPLVVEBAJZRG-UHFFFAOYSA-N -1 1 560.844 7.661 1 30 KKEFMM [O-]C(c1cccc(CN(C[C@H](O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1)(C(F)(F)F)C(F)(F)F ZINC000038154329 562067785 /nfs/dbraw/zinc/06/77/85/562067785.db2.gz GVJRUZDMACFHFH-NRFANRHFSA-N -1 1 553.421 6.721 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)Cn1ccnc1 ZINC000038344913 562070903 /nfs/dbraw/zinc/07/09/03/562070903.db2.gz ITUNKTMUTPSWTP-WJOKGBTCSA-N -1 1 597.803 6.725 1 30 KKEFMM CC(C)=CCCC1=C([O-])C(CCC=C(C)C)(CCC=C(C)C)c2cc3c(O)c(C)cc(O)c3c(O)c2C1=O ZINC000100003100 560053906 /nfs/dbraw/zinc/05/39/06/560053906.db2.gz CLWHMYWXPMFWGA-UHFFFAOYSA-N -1 1 518.694 8.750 1 30 biogenic,in-vitro KKEFMM CCCCCCCCCCCCn1nnc([C@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)c2nn[n-]n2)n1 ZINC000043273769 562647264 /nfs/dbraw/zinc/64/72/64/562647264.db2.gz XDIKYYFOVGUYKR-XMMPIXPASA-N -1 1 523.730 6.125 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccccc3)cc([O-])c-2c(=O)c1OC ZINC000043463026 562648615 /nfs/dbraw/zinc/64/86/15/562648615.db2.gz NEASSLYLGKYZRB-UHFFFAOYSA-N -1 1 522.682 8.561 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccccc3)cc(=O)c2c([O-])c1OC ZINC000043463026 562648614 /nfs/dbraw/zinc/64/86/14/562648614.db2.gz NEASSLYLGKYZRB-UHFFFAOYSA-N -1 1 522.682 8.561 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccccc3)cc(=O)c2c([O-])c1OC ZINC000043462797 562648632 /nfs/dbraw/zinc/64/86/32/562648632.db2.gz FUMWLOYUEIVWAI-UHFFFAOYSA-N -1 1 550.736 9.341 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccccc3)cc([O-])c-2c(=O)c1OC ZINC000043462797 562648633 /nfs/dbraw/zinc/64/86/33/562648633.db2.gz FUMWLOYUEIVWAI-UHFFFAOYSA-N -1 1 550.736 9.341 1 30 KKEFMM Cc1onc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000043511357 562648739 /nfs/dbraw/zinc/64/87/39/562648739.db2.gz GXVHPQTZFVGYHA-UHFFFAOYSA-N -1 1 548.383 5.782 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCC2CCCCC2)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000043562145 562649786 /nfs/dbraw/zinc/64/97/86/562649786.db2.gz BLVJISWLSIPUIP-ROJLCIKYSA-N -1 1 595.802 7.693 1 30 KKEFMM CC(C)C1=N[C@H]([N-]C(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)N(CC(F)(F)F)c2ccccc21 ZINC000043649911 562650655 /nfs/dbraw/zinc/65/06/55/562650655.db2.gz IDOIWTMPMNKHOW-FQEVSTJZSA-N -1 1 553.425 5.763 1 30 KKEFMM CCCCCCCCCCCC(=O)O[C@@H](CC)c1[n-]c2c(cccc2C(F)(F)F)c(=O)c1C(=O)Nc1nccs1 ZINC000043938702 562651239 /nfs/dbraw/zinc/65/12/39/562651239.db2.gz DAKDECDDNHHPAG-NRFANRHFSA-N -1 1 579.685 8.583 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)C(=O)C[P@](=O)([O-])O ZINC000044087045 562652299 /nfs/dbraw/zinc/65/22/99/562652299.db2.gz WWODWYCBHNFJJI-WJOKGBTCSA-N -1 1 646.806 7.541 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCC2CCCCC2)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000044093700 562652320 /nfs/dbraw/zinc/65/23/20/562652320.db2.gz BLVJISWLSIPUIP-AJQTZOPKSA-N -1 1 595.802 7.693 1 30 KKEFMM O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)[N-][C@@H]1N=C(C2CC2)c2ccccc2N(CC(F)(F)F)C1=O ZINC000044221586 562652688 /nfs/dbraw/zinc/65/26/88/562652688.db2.gz QCWYJSHRCVGAFM-HXUWFJFHSA-N -1 1 551.409 5.517 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])O[C@H](C)[C@H]([NH3+])C(=O)[O-] ZINC000049678643 562668615 /nfs/dbraw/zinc/66/86/15/562668615.db2.gz MDBKKASQWRTMEB-AKFKNWHVSA-N -1 1 539.647 5.086 1 30 KKEFMM C=CCCOc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(OCCC=C)c(OC)c1)[C@H](CO)O3)c(OCCC=C)c2=O ZINC000049694908 562670015 /nfs/dbraw/zinc/67/00/15/562670015.db2.gz IXTZCPVNWWTXTH-HJIQQCSTSA-N -1 1 642.701 6.912 1 30 KKEFMM C=CCOc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(OCC=C)c(OC)c1)[C@@H](CO)O3)c(OCC=C)c2=O ZINC000049695275 562670347 /nfs/dbraw/zinc/67/03/47/562670347.db2.gz KDXYXPWYWXCHPO-QLWXXVCSSA-N -1 1 600.620 5.742 1 30 KKEFMM C=CCOc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(OCC=C)c(OC)c1)[C@@H](CO)O3)c(OCC=C)c2=O ZINC000049695276 562670376 /nfs/dbraw/zinc/67/03/76/562670376.db2.gz KDXYXPWYWXCHPO-PPTMTGTBSA-N -1 1 600.620 5.742 1 30 KKEFMM O=S(=O)([N-]c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1cccc(OC(F)(F)F)c1 ZINC000049777278 562679857 /nfs/dbraw/zinc/67/98/57/562679857.db2.gz CUAQXNPFHHZWMK-UHFFFAOYSA-N -1 1 595.496 7.550 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccsc2C(=O)[O-])[nH]n1 ZINC000049781435 562683069 /nfs/dbraw/zinc/68/30/69/562683069.db2.gz IPYSLWNCHIOLRH-UHFFFAOYSA-N -1 1 503.709 7.866 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1ccc(F)c(Cl)c1)C2=O ZINC000049784263 562683512 /nfs/dbraw/zinc/68/35/12/562683512.db2.gz JODYQHMJRBYTPQ-UHFFFAOYSA-N -1 1 532.100 8.447 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1cccc(OC)c1)C2=O ZINC000049784340 562683544 /nfs/dbraw/zinc/68/35/44/562683544.db2.gz SLYXKFRYYRXHFU-UHFFFAOYSA-N -1 1 509.691 7.663 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1ccc(OC)cc1)C2=O ZINC000049784869 562683814 /nfs/dbraw/zinc/68/38/14/562683814.db2.gz VHAZYSUVKFWXEC-UHFFFAOYSA-N -1 1 509.691 7.663 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1cccc3ccccc31)C2=O ZINC000049784916 562683843 /nfs/dbraw/zinc/68/38/43/562683843.db2.gz CUXFSZAQUDTRFE-UHFFFAOYSA-N -1 1 529.725 8.808 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1cccc(Cl)c1)C2=O ZINC000049802221 562685559 /nfs/dbraw/zinc/68/55/59/562685559.db2.gz SXKAMZUMGJLQBQ-UHFFFAOYSA-N -1 1 514.110 8.308 1 30 KKEFMM C=C(C)CC[C@@H](C[C@]12C[C@@H]3[C@H](C=C(C)C)[C@](C(=O)c4ccc([O-])c(O)c4)(C1=O)C(=O)[C@](CC=C(C)C)(C2=O)C3(C)C)C(=C)C ZINC000049802437 562685721 /nfs/dbraw/zinc/68/57/21/562685721.db2.gz DKHLFUGLTCKVOA-NRSGPQQKSA-N -1 1 600.796 7.898 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N(C)Cc2ccccc2)cc1 ZINC000049867474 562689506 /nfs/dbraw/zinc/68/95/06/562689506.db2.gz JDGFJUYAUVWFQX-UHFFFAOYSA-N -1 1 542.723 6.305 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1 ZINC000049926753 562694708 /nfs/dbraw/zinc/69/47/08/562694708.db2.gz SINZKBHYTMTLPJ-PGUFJCEWSA-N -1 1 663.883 8.728 1 30 KKEFMM CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000049942765 562695621 /nfs/dbraw/zinc/69/56/21/562695621.db2.gz HEOFSGIZWKGGRG-IUHHMITESA-N -1 1 674.860 7.889 1 30 KKEFMM CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000049942766 562695626 /nfs/dbraw/zinc/69/56/26/562695626.db2.gz HEOFSGIZWKGGRG-CLNYMUFASA-N -1 1 674.860 7.889 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1ccnc1 ZINC000053275921 562696983 /nfs/dbraw/zinc/69/69/83/562696983.db2.gz VJKGLRDLUQSADW-LJAQVGFWSA-N -1 1 586.732 5.761 1 30 KKEFMM N#Cc1c(-c2cccc(NC(=O)CN3CCCCC3)c2)cc(-c2ccc(F)cc2[O-])nc1NC(=O)c1ccco1 ZINC000053296554 562697393 /nfs/dbraw/zinc/69/73/93/562697393.db2.gz BUCTUHCCKBUAHS-UHFFFAOYSA-N -1 1 539.567 5.402 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)cc2C)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000066251761 562714527 /nfs/dbraw/zinc/71/45/27/562714527.db2.gz TYVRXDLFRRTDOW-WEZIJMHWSA-N -1 1 618.796 7.325 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)c(OC)c(C)c2)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000066258489 562715015 /nfs/dbraw/zinc/71/50/15/562715015.db2.gz HCRXIHNNLXWGPF-SZAHLOSFSA-N -1 1 647.834 7.938 1 30 KKEFMM COc1cc([O-])c(Br)cc1/C=C/C(=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000071333497 562719487 /nfs/dbraw/zinc/71/94/87/562719487.db2.gz RRQNPWJAFBJWRN-KPKJPENVSA-N -1 1 503.370 5.136 1 30 KKEFMM COc1cc([O-])c(Br)cc1/C=C/C(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000071340646 562719794 /nfs/dbraw/zinc/71/97/94/562719794.db2.gz DXMJLJVICPDLPI-NTEUORMPSA-N -1 1 508.412 6.609 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(=O)[N-]S(=O)(=O)c4c(C)cccc4C)CC3)cc1C)C2 ZINC000072122109 562724424 /nfs/dbraw/zinc/72/44/24/562724424.db2.gz BHZQADXHKGWFSX-UHFFFAOYSA-N -1 1 641.790 6.690 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC([O-])=NS(=O)(=O)c4c(C)cccc4C)CC3)cc1C)C2 ZINC000072122109 562724425 /nfs/dbraw/zinc/72/44/25/562724425.db2.gz BHZQADXHKGWFSX-UHFFFAOYSA-N -1 1 641.790 6.690 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(=O)[N-]S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc1C)C2 ZINC000072123760 562724947 /nfs/dbraw/zinc/72/49/47/562724947.db2.gz FIJIVZIKFVDSEW-UHFFFAOYSA-N -1 1 681.733 7.092 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC([O-])=NS(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc1C)C2 ZINC000072123760 562724948 /nfs/dbraw/zinc/72/49/48/562724948.db2.gz FIJIVZIKFVDSEW-UHFFFAOYSA-N -1 1 681.733 7.092 1 30 KKEFMM C=C(C)[C@@H]1CC[C@]2([C@H](O)c3c(C(=O)OC)n[n-]c3C(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000072178534 562732060 /nfs/dbraw/zinc/73/20/60/562732060.db2.gz RLUUGPWXNXASBV-NOTXJINKSA-N -1 1 680.927 7.996 1 30 KKEFMM C=C(C)[C@@H]1CC[C@]2([C@H](O)c3[n-]nc(C(=O)OCC)c3C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000072178919 562732185 /nfs/dbraw/zinc/73/21/85/562732185.db2.gz NJEBSYCKYICSGC-IVFDAJIHSA-N -1 1 680.927 7.761 1 30 KKEFMM C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C/C=C\C([O-])(C(F)(F)F)C(F)(F)F)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000084324157 562742814 /nfs/dbraw/zinc/74/28/14/562742814.db2.gz KNMKLKITQCGWDW-CKUGOXKBSA-N -1 1 608.704 7.487 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(CC)S(=O)(=O)c2cccs2)c1 ZINC000084731809 562751719 /nfs/dbraw/zinc/75/17/19/562751719.db2.gz MYGBKDNNEIHMLB-UHFFFAOYSA-N -1 1 598.834 6.305 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(C(=O)c2ccccc2)c2ccc(C)cc2)c1 ZINC000084741062 562752137 /nfs/dbraw/zinc/75/21/37/562752137.db2.gz FUOYCNAZVSOJRG-UHFFFAOYSA-N -1 1 618.821 8.188 1 30 KKEFMM COc1cc(OC)c(/C=C/C(=O)C(=Cc2cc(Br)c([O-])c(OC)c2)C(=O)/C=C/c2c(OC)cc(OC)cc2OC)c(OC)c1 ZINC000084758897 562752767 /nfs/dbraw/zinc/75/27/67/562752767.db2.gz IZARBQBBDLEHIR-GFULKKFKSA-N -1 1 669.521 6.163 1 30 KKEFMM C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc32)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)[P@](=O)([O-])O ZINC000095547950 562759031 /nfs/dbraw/zinc/75/90/31/562759031.db2.gz BQXDWZQXORQBLV-HLUWLTKXSA-N -1 1 798.900 5.815 1 30 in-vivo KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(N(Cc4ccccc4)C(=O)CCCC)cc3c2=O)cc1 ZINC000095614615 562786773 /nfs/dbraw/zinc/78/67/73/562786773.db2.gz GRTCPOGLIHSLOB-UHFFFAOYSA-N -1 1 785.045 9.467 1 30 KKEFMM O=C(c1ccccc1Nc1cccc(C(F)(F)F)c1)N(O)CC[C@H](c1ccc(Cl)c(Cl)c1)[P@](=O)([O-])O ZINC000096273637 562794606 /nfs/dbraw/zinc/79/46/06/562794606.db2.gz UCTDTGFTTGTERG-OAQYLSRUSA-N -1 1 563.296 6.896 1 30 KKEFMM CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)[N-]S(=O)(=O)c2ccccc2)ccc1OC(C)C ZINC000096284560 562795154 /nfs/dbraw/zinc/79/51/54/562795154.db2.gz SYQCWEBXGKFEOO-HHHXNRCGSA-N -1 1 519.623 5.919 1 30 KKEFMM CCOc1cc([C@H](Nc2ccc3cnccc3c2)C(=O)[N-]S(=O)(=O)c2ccccc2S(=O)(=O)CC)ccc1OC(C)C ZINC000096284587 562795213 /nfs/dbraw/zinc/79/52/13/562795213.db2.gz YRIAAWIYWKODTC-LJAQVGFWSA-N -1 1 611.742 5.713 1 30 KKEFMM COC(=O)N1[C@@]2(C)C=C[C@]1(C)C[C@@](O)(c1ccc(NC(=O)c3nc(C#N)c[n-]3)c(C3=CCC(C)(C)CC3)c1)C2 ZINC000100619453 562807187 /nfs/dbraw/zinc/80/71/87/562807187.db2.gz JIHRICXBJJNRBW-BKHFGAQXSA-N -1 1 529.641 5.264 1 30 KKEFMM C=CC(C)(C)c1[nH]c2ccccc2c1C1=C([O-])C(N)=C(c2c[nH]c3c2cccc3CC=C(C)C)C(=O)C1=O ZINC000100767167 562807834 /nfs/dbraw/zinc/80/78/34/562807834.db2.gz OIKSXIVBIQFTSD-UHFFFAOYSA-N -1 1 505.618 6.412 1 30 KKEFMM CCCCCCCCCCCCCCCC([O-])=C1C(=O)O[C@H](CC(=O)Oc2cccc(C(=O)c3ccccc3)c2)C1=O ZINC000100871405 562808333 /nfs/dbraw/zinc/80/83/33/562808333.db2.gz QWHFBKKUXPBZKM-SSEXGKCCSA-N -1 1 576.730 8.001 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)C1=C([O-])O[C@H](CC(=O)Oc2cccc(C(=O)c3ccccc3)c2)C1=O ZINC000100871405 562808334 /nfs/dbraw/zinc/80/83/34/562808334.db2.gz QWHFBKKUXPBZKM-SSEXGKCCSA-N -1 1 576.730 8.001 1 30 KKEFMM CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)C(=O)O1 ZINC000100885184 562808410 /nfs/dbraw/zinc/80/84/10/562808410.db2.gz JNITXAZPXYQJBC-JOMNFKBKSA-N -1 1 533.690 6.912 1 30 KKEFMM CC(C)CCC[C@]1(C)[C@@H](CCC(C)C)C[C@@]2(CCC(C)C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C(CCC(C)C)=C2[O-] ZINC000101443551 562810695 /nfs/dbraw/zinc/81/06/95/562810695.db2.gz XGXGKVNWQPYXBT-HQKKAZOISA-N -1 1 544.861 9.309 1 30 KKEFMM CCc1c(=O)[nH]c(SCc2ccc(Cc3cccc(C(=O)C=C(O)C(=O)[O-])c3)cc2)nc1Cc1ccccc1 ZINC000102057541 562812637 /nfs/dbraw/zinc/81/26/37/562812637.db2.gz IYPLUAIJXJNYCR-VEILYXNESA-N -1 1 540.641 5.515 1 30 KKEFMM CC(C)=CC[C@H](O)/C(C)=C/C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O ZINC000102779958 562813289 /nfs/dbraw/zinc/81/32/89/562813289.db2.gz ONKOOMBIYOLKEL-MCDUMTBSSA-N -1 1 618.811 8.030 1 30 KKEFMM Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNc1ccc(Br)cc1)C(=O)C(=O)C3C(C)C)C(=CNc1ccc(Br)cc1)C(=O)C(=O)C2C(C)C ZINC000150538190 562844056 /nfs/dbraw/zinc/84/40/56/562844056.db2.gz JPIJKTOGMCXTMQ-LZUTUTKMSA-N -1 1 826.582 10.828 1 30 KKEFMM N#Cc1c(=O)nc(SCc2ccc(CSc3nc(-c4ccc(Br)cc4)c(C#N)c(=O)[nH]3)cc2)[n-]c1-c1ccc(Br)cc1 ZINC000150557466 562844777 /nfs/dbraw/zinc/84/47/77/562844777.db2.gz RDISRKWILNSFBY-HSZRJFAPSA-N -1 1 718.456 6.884 1 30 KKEFMM COc1c(Br)cc(C/C(=N\[O-])C(=O)NCCCC(=O)N(C)CCCC[N@H+](C)CCCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/[O-])cc1Br ZINC000150567215 562845012 /nfs/dbraw/zinc/84/50/12/562845012.db2.gz AHBVYNLXMXUPAX-QUJZYQTNSA-N -1 1 956.366 5.773 1 30 KKEFMM CCCCCCCCCCCCCCCC([O-])=C1C(=O)O[C@H](COC(=O)c2ccccc2C(=O)c2ccccc2)C1=O ZINC000299851690 562890819 /nfs/dbraw/zinc/89/08/19/562890819.db2.gz IJMWVTHSAPIELD-SSEXGKCCSA-N -1 1 576.730 7.862 1 30 KKEFMM CC1(C)CCc2c([O-])c(C(=O)/C=C/c3ccc(OCc4cn(-c5ccc(Cl)cc5)nn4)cc3)ccc2O1 ZINC000299858315 562892419 /nfs/dbraw/zinc/89/24/19/562892419.db2.gz GHXWCVNDMLQPAY-WLRTZDKTSA-N -1 1 515.997 6.205 1 30 KKEFMM COc1ccc(-n2cc(COc3ccc(/C=C/C(=O)c4cc5c(cc4[O-])OC(C)(C)CC5)cc3)nn2)c([N+](=O)[O-])c1 ZINC000299866522 562894681 /nfs/dbraw/zinc/89/46/81/562894681.db2.gz WBWXUVWKFFYGCG-IZZDOVSWSA-N -1 1 556.575 5.468 1 30 KKEFMM CCCn1ccccc1=NC(=O)c1ccc(NC(=O)c2ccc(C(=O)N=C3C=CC(=C([O-])N=c4ccccn4CCC)C=C3)cc2)cc1 ZINC000377848841 562896421 /nfs/dbraw/zinc/89/64/21/562896421.db2.gz HAMJBQJVFDBNDR-UHFFFAOYSA-O -1 1 641.752 6.178 1 30 KKEFMM CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000473117360 562899191 /nfs/dbraw/zinc/89/91/91/562899191.db2.gz YUYBPZKYWPNHHL-UHFFFAOYSA-N -1 1 709.890 7.178 1 30 KKEFMM CC(=O)N1CCN(c2ccc(Cl)c([C@@H]3CC(=O)C(Sc4ccccc4Cl)=C([O-])C3)c2Cl)CC1 ZINC000473122894 562899526 /nfs/dbraw/zinc/89/95/26/562899526.db2.gz JYJFPSZYWNDGEC-HNNXBMFYSA-N -1 1 525.885 6.324 1 30 KKEFMM CCCCCC(=O)c1c(O)c([C@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c([O-])c([C@@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c1O ZINC000473127010 562899799 /nfs/dbraw/zinc/89/97/99/562899799.db2.gz ABBIAAXTUNVDCU-WMPKNSHKSA-N -1 1 612.804 8.448 1 30 KKEFMM CC(C)(C)C1CCN(S(=O)(=O)c2ccc3c(c2)/C(=N/O)c2ccc(S(=O)(=O)N4CCC(C(C)(C)C)CC4)cc2/C3=N\[O-])CC1 ZINC000474607846 562905447 /nfs/dbraw/zinc/90/54/47/562905447.db2.gz KHWRJCNVBNOYBI-HKQZHLORSA-N -1 1 644.860 5.347 1 30 KKEFMM CC(C)(C)C1CCN(S(=O)(=O)c2ccc3c(c2)/C(=N/[O-])c2ccc(S(=O)(=O)N4CCC(C(C)(C)C)CC4)cc2/C3=N\O)CC1 ZINC000474607846 562905448 /nfs/dbraw/zinc/90/54/48/562905448.db2.gz KHWRJCNVBNOYBI-HKQZHLORSA-N -1 1 644.860 5.347 1 30 KKEFMM CCCCCCCOc1cc([O-])c2c(=O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 ZINC000653706006 562907744 /nfs/dbraw/zinc/90/77/44/562907744.db2.gz KYFAILDZZVRCNT-DLFZDVPBSA-N -1 1 578.614 5.808 1 30 KKEFMM C=C(C)[C@@H]1CC[C@]2(C(=O)NCC[N@H+](CC)CC(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(C(=O)[O-])cc5)=CC[C@@]34C)[C@@H]12 ZINC000653744984 562910297 /nfs/dbraw/zinc/91/02/97/562910297.db2.gz LALVUKBEJPGCHG-RPSIQIFRSA-N -1 1 686.978 8.558 1 30 KKEFMM CCCC[C@H](C(=O)OC)[C@@]12C(=O)C(=C([O-])CCC)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)C1(C)C)C2=O ZINC000653882182 562916836 /nfs/dbraw/zinc/91/68/36/562916836.db2.gz YEVPQRNXIPTOHK-IMAVRLJTSA-N -1 1 528.730 7.030 1 30 KKEFMM CCCC[C@H](C(=O)OC)[C@@]12C(=O)C(C(=O)CCC)=C([O-])[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)C1(C)C)C2=O ZINC000653882182 562916837 /nfs/dbraw/zinc/91/68/37/562916837.db2.gz YEVPQRNXIPTOHK-IMAVRLJTSA-N -1 1 528.730 7.030 1 30 KKEFMM C=C(C)CC[C@@H](C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O)C(=C)C ZINC000100878789 574412576 /nfs/dbraw/zinc/41/25/76/574412576.db2.gz ZLMZRAYSIVLUPA-SMDXAGPFSA-N -1 1 602.812 8.915 1 30 endogenous,in-man KKEFMM CC(C)=CCCc1c(C)cc2cc3c(c([O-])c2c1O)C(=O)CC(=O)C3(CCC=C(C)C)CCC=C(C)C ZINC000100003101 291911049 /nfs/dbraw/zinc/91/10/49/291911049.db2.gz DIODNTBFNLYBJR-UHFFFAOYSA-N -1 1 502.695 8.827 1 30 biogenic,in-vitro KKEFMM CCCCCCCCCCCCCCCCCCO[C@@]1(O)c2cc([O-])cc(O)c2C(=O)c2c(O)cc(CO)cc21 ZINC000086047355 291925667 /nfs/dbraw/zinc/92/56/67/291925667.db2.gz ABZUEKDPGNIZLP-MGBGTMOVSA-N -1 1 556.740 7.312 1 30 biogenic,in-vitro KKEFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(/N=C\c4cccc(Oc5ccccc5)c4)n3)cc2)ccc1Cl ZINC000005579458 561696827 /nfs/dbraw/zinc/69/68/27/561696827.db2.gz LFRNVADZSXHLHC-MNBJERMJSA-N -1 1 576.099 7.816 1 30 KKEFMM COc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)[C@H](OC([O-])=NS(=O)(=O)c1ccc(C)cc1)C2=O ZINC000017654157 561757247 /nfs/dbraw/zinc/75/72/47/561757247.db2.gz CIAOORWBXFMYSF-XZOQPEGZSA-N -1 1 535.496 5.027 1 30 KKEFMM COc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)[C@H](OC(=O)[N-]S(=O)(=O)c1ccc(C)cc1)C2=O ZINC000017654157 561757248 /nfs/dbraw/zinc/75/72/48/561757248.db2.gz CIAOORWBXFMYSF-XZOQPEGZSA-N -1 1 535.496 5.027 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1 ZINC000026294033 561781015 /nfs/dbraw/zinc/78/10/15/561781015.db2.gz CQPIZSNWHCGPOD-PMERELPUSA-N -1 1 604.791 5.069 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc3ccc(NC(=O)N4CCOCC4)cc3c2=O)c(F)c1 ZINC000026391912 561785974 /nfs/dbraw/zinc/78/59/74/561785974.db2.gz GDHDKBHKLQDVFR-UHFFFAOYSA-N -1 1 665.744 5.097 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc3ccc(NC(=O)N4CCOCC4)cc3c2=O)c(F)c1 ZINC000026391912 561785975 /nfs/dbraw/zinc/78/59/75/561785975.db2.gz GDHDKBHKLQDVFR-UHFFFAOYSA-N -1 1 665.744 5.097 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3nc(C(C)C)cs3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000026396854 561787310 /nfs/dbraw/zinc/78/73/10/561787310.db2.gz JJMAVZZWGWFEMP-NDEPHWFRSA-N -1 1 517.757 7.201 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(CO)s3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000026397211 561787323 /nfs/dbraw/zinc/78/73/23/561787323.db2.gz GDWWRDOMWBIOBZ-MHZLTWQESA-N -1 1 504.714 6.175 1 30 KKEFMM CCCCc1nc(SC)c(C(=O)OC(C)(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000026470082 561790276 /nfs/dbraw/zinc/79/02/76/561790276.db2.gz DKMNKBRUWAWBHQ-UHFFFAOYSA-N -1 1 600.807 6.221 1 30 KKEFMM CCCCc1nc(SC)c(C(=O)OC(C)(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000026470082 561790277 /nfs/dbraw/zinc/79/02/77/561790277.db2.gz DKMNKBRUWAWBHQ-UHFFFAOYSA-N -1 1 600.807 6.221 1 30 KKEFMM CCCCc1nc(SC)c([C@@](O)(C(=O)[O-])C(F)(F)F)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCC2CCCCC2)cc1 ZINC000026577481 561801694 /nfs/dbraw/zinc/80/16/94/561801694.db2.gz VXWQAJIHWWDSFU-WJOKGBTCSA-N -1 1 696.814 6.270 1 30 KKEFMM CCCc1nc(SC)c([C@@](O)(C(=O)[O-])c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026579437 561804744 /nfs/dbraw/zinc/80/47/44/561804744.db2.gz PWKBTHNPYPRDRT-PSXMRANNSA-N -1 1 684.840 5.986 1 30 KKEFMM CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NC(C)(C)C)cc1 ZINC000026720055 561815016 /nfs/dbraw/zinc/81/50/16/561815016.db2.gz WZKRVEFOLSRJOQ-UHFFFAOYSA-N -1 1 629.705 6.102 1 30 KKEFMM CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NC(C)(C)C)cc1 ZINC000026720055 561815018 /nfs/dbraw/zinc/81/50/18/561815018.db2.gz WZKRVEFOLSRJOQ-UHFFFAOYSA-N -1 1 629.705 6.102 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1OCCO ZINC000027196083 561844400 /nfs/dbraw/zinc/84/44/00/561844400.db2.gz CGXQIUBNMGVENZ-YTTGMZPUSA-N -1 1 532.702 7.001 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1CO ZINC000027193212 561843859 /nfs/dbraw/zinc/84/38/59/561843859.db2.gz XUNSXWGMJYWJIT-WJOKGBTCSA-N -1 1 518.675 6.827 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(c3ccc(OCCO)cc3)OC2=O)c(C(C)(C)C)cc1OCCO ZINC000027198625 561844791 /nfs/dbraw/zinc/84/47/91/561844791.db2.gz LZTQURWOALGEPA-UMSFTDKQSA-N -1 1 592.754 6.372 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1 ZINC000027978849 561891446 /nfs/dbraw/zinc/89/14/46/561891446.db2.gz SUHHNRIIYRQSGN-MGBGTMOVSA-N -1 1 610.794 7.602 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000027983614 561891942 /nfs/dbraw/zinc/89/19/42/561891942.db2.gz LHODDMCEAJNCOY-HKBQPEDESA-N -1 1 599.746 7.138 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)Cn1ccnc1 ZINC000027992095 561893220 /nfs/dbraw/zinc/89/32/20/561893220.db2.gz ICRXSNRCLLYTDN-LJAQVGFWSA-N -1 1 585.748 5.794 1 30 KKEFMM CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3cc(O)c(O)cc3O)=C([O-])[C@]1(CC=C(C)C)C2=O ZINC000028638935 561942466 /nfs/dbraw/zinc/94/24/66/561942466.db2.gz FERVNTMHOSAJOS-HYOCDBLYSA-N -1 1 618.811 8.764 1 30 KKEFMM CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)C(C(=O)c1cc(O)c(O)cc1O)=C2[O-] ZINC000028638935 561942468 /nfs/dbraw/zinc/94/24/68/561942468.db2.gz FERVNTMHOSAJOS-HYOCDBLYSA-N -1 1 618.811 8.764 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N(c2ccccc2)c2ccccc2)cc1 ZINC000028877109 561975906 /nfs/dbraw/zinc/97/59/06/561975906.db2.gz GPUWAWIUHNQGDL-UHFFFAOYSA-N -1 1 604.794 7.940 1 30 KKEFMM C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]([C@H](C)/C=C/CC([O-])(C(F)(F)F)C(F)(F)F)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000029241623 562010224 /nfs/dbraw/zinc/01/02/24/562010224.db2.gz WGCLWTGSTAXIAA-LNWRNMBKSA-N -1 1 522.570 6.566 1 30 KKEFMM CCCCCCCCCCCCCCc1c(=O)c2c([O-])c(OC)c(OC)cc2oc1-c1ccc(O)c(O)c1 ZINC000036222861 562051866 /nfs/dbraw/zinc/05/18/66/562051866.db2.gz GCWQYQANVYOXCP-UHFFFAOYSA-N -1 1 526.670 7.838 1 30 KKEFMM C[C@H](c1cc[n+]([O-])cc1)[C@H](c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268719 562052701 /nfs/dbraw/zinc/05/27/01/562052701.db2.gz ODBDVZDFRNCOCN-ZUOKHONESA-N -1 1 587.410 6.771 1 30 KKEFMM [O-][n+]1ccc(C[C@@H](c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)c(CO)c1 ZINC000036268726 562052806 /nfs/dbraw/zinc/05/28/06/562052806.db2.gz AGEAXLPBKHYYJE-SFHVURJKSA-N -1 1 603.409 5.702 1 30 KKEFMM CCCCCCCCN(CCCCCCCC)S(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036330858 562056061 /nfs/dbraw/zinc/05/60/61/562056061.db2.gz ZZZLIORCNFMZKN-UHFFFAOYSA-N -1 1 523.828 8.323 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1 ZINC000038155918 562068053 /nfs/dbraw/zinc/06/80/53/562068053.db2.gz ABFMQEXOLPYCOH-UMSFTDKQSA-N -1 1 635.804 7.474 1 30 KKEFMM CCC[C@@]1(CCc2ccc(O)cc2)CC([O-])=C(Sc2cc(C)c(OS(=O)(=O)Cn3ccnc3)cc2C(C)(C)C)C(=O)O1 ZINC000038155904 562068062 /nfs/dbraw/zinc/06/80/62/562068062.db2.gz GNVVNACOYGNAQL-WJOKGBTCSA-N -1 1 614.786 6.541 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C3CC3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1 ZINC000038155913 562068103 /nfs/dbraw/zinc/06/81/03/562068103.db2.gz LIRWTXDSEFSWNB-XIFFEERXSA-N -1 1 607.794 7.389 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NC(=O)c1cccnc1 ZINC000038146844 562065407 /nfs/dbraw/zinc/06/54/07/562065407.db2.gz JIHADIJMRIVUKK-MGBGTMOVSA-N -1 1 574.743 7.482 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1ccnc1 ZINC000038155929 562068285 /nfs/dbraw/zinc/06/82/85/562068285.db2.gz NMNUSDPHNBDRPV-HKBQPEDESA-N -1 1 614.786 6.397 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NC(=O)OC(C)(C)C ZINC000038156468 562068311 /nfs/dbraw/zinc/06/83/11/562068311.db2.gz NOFRPFCYAXRNRH-YTTGMZPUSA-N -1 1 569.764 8.181 1 30 KKEFMM CCCCCC[C@H]1CC#C[C@H](c2ccccc2CCC(C)C)c2cc(O)c(OC)cc2CCC([O-])=C(O)C1=O ZINC000085631588 560067775 /nfs/dbraw/zinc/06/77/75/560067775.db2.gz QUACVRRBSTZGBI-JRIPWJPVSA-N -1 1 532.721 6.547 1 30 biogenic,in-vitro KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(=O)[N-]S(=O)(=O)c4ccc(C)cc4)CC3)cc1C)C2 ZINC000043199976 562646846 /nfs/dbraw/zinc/64/68/46/562646846.db2.gz GZUJZKPLOOONAG-UHFFFAOYSA-N -1 1 627.763 6.382 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC([O-])=NS(=O)(=O)c4ccc(C)cc4)CC3)cc1C)C2 ZINC000043199976 562646847 /nfs/dbraw/zinc/64/68/47/562646847.db2.gz GZUJZKPLOOONAG-UHFFFAOYSA-N -1 1 627.763 6.382 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC ZINC000049677838 562668369 /nfs/dbraw/zinc/66/83/69/562668369.db2.gz RIWHHKIQQIRFCQ-PKTZIBPZSA-N -1 1 539.647 5.352 1 30 KKEFMM CCCCCCCCC(=O)OC[C@@H]1Oc2ccc([C@H]3Oc4cc([O-])cc(O)c4C(=O)[C@@H]3O)cc2O[C@H]1c1ccc(O)c(OC)c1 ZINC000049778112 562680962 /nfs/dbraw/zinc/68/09/62/562680962.db2.gz CFXIPAFCWHBLSE-JWDVHEBFSA-N -1 1 622.667 5.664 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O ZINC000049783834 562683258 /nfs/dbraw/zinc/68/32/58/562683258.db2.gz QKGVGYNAICHRDY-UHFFFAOYSA-N -1 1 524.662 7.563 1 30 KKEFMM CCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3nc(=O)o[n-]3)cc2)[C@H](C)C1 ZINC000049785037 562683904 /nfs/dbraw/zinc/68/39/04/562683904.db2.gz WOFVAFZQSVMEAF-MUUNZHRXSA-N -1 1 554.820 7.362 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)C(=O)C[P@](=O)([O-])O ZINC000049786019 562684257 /nfs/dbraw/zinc/68/42/57/562684257.db2.gz BYQMWONZCVQTFR-HKBQPEDESA-N -1 1 686.749 7.857 1 30 KKEFMM CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)c(SC3=C([O-])C[C@](C)(CCc4ccc(O)cc4)OC3=O)cc2C)cc1 ZINC000049836952 562687953 /nfs/dbraw/zinc/68/79/53/562687953.db2.gz ZVAYUHKZJZHKSM-XIFFEERXSA-N -1 1 638.808 6.957 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cn(Cc2ncc(C)c(OC)c2C)c2ccccc12)[C@H](O)C[P@](=O)([O-])O ZINC000049952180 562695721 /nfs/dbraw/zinc/69/57/21/562695721.db2.gz FKYOZMBAGVEVPL-HJIQQCSTSA-N -1 1 671.860 7.757 1 30 KKEFMM Cc1ccc(S(=O)(=O)[N-]C(=O)NCCc2ccc(-c3c4cc(Cl)cc(Cl)c4sc3C(=O)N(C)C)cc2)cc1 ZINC000066103443 562711541 /nfs/dbraw/zinc/71/15/41/562711541.db2.gz RGHPRBVJEZAKFE-UHFFFAOYSA-N -1 1 590.554 6.320 1 30 KKEFMM Cc1ccc(S(=O)(=O)N=C([O-])NCCc2ccc(-c3c4cc(Cl)cc(Cl)c4sc3C(=O)N(C)C)cc2)cc1 ZINC000066103443 562711542 /nfs/dbraw/zinc/71/15/42/562711542.db2.gz RGHPRBVJEZAKFE-UHFFFAOYSA-N -1 1 590.554 6.320 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(=O)[N-]S(=O)(=O)c4ccc5ccccc5c4)CC3)cc1C)C2 ZINC000068120107 562715796 /nfs/dbraw/zinc/71/57/96/562715796.db2.gz IZGHIQSBSUJNDS-UHFFFAOYSA-N -1 1 663.796 7.227 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC([O-])=NS(=O)(=O)c4ccc5ccccc5c4)CC3)cc1C)C2 ZINC000068120107 562715797 /nfs/dbraw/zinc/71/57/97/562715797.db2.gz IZGHIQSBSUJNDS-UHFFFAOYSA-N -1 1 663.796 7.227 1 30 KKEFMM C=C(C)[C@H](C)c1cc(C(=O)/C=C/c2cc(Br)c(O[C@@H]3CCCCO3)cc2OC)ccc1[O-] ZINC000071411213 562720179 /nfs/dbraw/zinc/72/01/79/562720179.db2.gz ZCPZTASRMQSNMO-RWDSODADSA-N -1 1 501.417 6.644 1 30 KKEFMM CC(C)=CCC[C@]1(C)C=Cc2c(ccc3c2C(=O)C(=O)C(C2=C(Cl)C(=O)c4ccccc4C2=O)=C3[O-])O1 ZINC000073198477 562735769 /nfs/dbraw/zinc/73/57/69/562735769.db2.gz VWBLIFJLOLPEAE-SSEXGKCCSA-N -1 1 514.961 6.361 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(C)C(=O)OCC)c1 ZINC000084739912 562752028 /nfs/dbraw/zinc/75/20/28/562752028.db2.gz RRGIAIVBHFGHCB-UHFFFAOYSA-N -1 1 510.678 5.621 1 30 KKEFMM O=C1C([O-])=C(Sc2cccc3ccccc32)C(=O)C(Sc2cccc3ccccc32)=C1Sc1cccc2ccccc21 ZINC000084741435 562752156 /nfs/dbraw/zinc/75/21/56/562752156.db2.gz RQDPKVZPMLTDAV-UHFFFAOYSA-N -1 1 598.770 9.956 1 30 KKEFMM Cc1cc(CC2(NC(=O)[N-]S(=O)(=O)c3ccccc3Cl)CC2)ccc1N1Cc2c(c(OCC(F)(F)F)c3cccnc3c2OCC(F)(F)F)C1=O ZINC000095547766 562758838 /nfs/dbraw/zinc/75/88/38/562758838.db2.gz LKOISZAXLYFGBX-UHFFFAOYSA-N -1 1 757.109 7.207 1 30 KKEFMM COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N[C@@H](CSc3ccccc3)CC(=O)N(C)C)c([N+](=O)[O-])c2)cc1 ZINC000095612887 562785893 /nfs/dbraw/zinc/78/58/93/562785893.db2.gz REHZPUBHLVXFPB-WJOKGBTCSA-N -1 1 775.950 6.280 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1 ZINC000096126911 562790381 /nfs/dbraw/zinc/79/03/81/562790381.db2.gz ODIIZMVBIZJABG-QNGWXLTQSA-N -1 1 675.869 8.398 1 30 KKEFMM C=C(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@@H](N)CC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000096901920 562797223 /nfs/dbraw/zinc/79/72/23/562797223.db2.gz BOUWCCCJIFCYLR-RZHVPLDESA-N 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CGXQIUBNMGVENZ-JGCGQSQUSA-N -1 1 532.702 7.001 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(N)cc3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1CO ZINC000027198495 561844680 /nfs/dbraw/zinc/84/46/80/561844680.db2.gz RNYFRBJPURSPJV-HKBQPEDESA-N -1 1 517.691 6.704 1 30 KKEFMM Cc1cc(SC2=C([O-])O[C@](CCc3ccccc3)(c3ccc(OCCO)cc3)CC2=O)c(C(C)(C)C)cc1O ZINC000027198615 561844686 /nfs/dbraw/zinc/84/46/86/561844686.db2.gz CLDDSJAXFAKHGF-YTTGMZPUSA-N -1 1 548.701 6.706 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@](CCCC(=O)N(C)CCc2ccccc2)(c2ccccc2)OC1=O ZINC000027768372 561884854 /nfs/dbraw/zinc/88/48/54/561884854.db2.gz OPKZYZCPYWWXHX-MGBGTMOVSA-N -1 1 543.729 7.386 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)(c2ccccc2)OC1=O ZINC000027852861 561886204 /nfs/dbraw/zinc/88/62/04/561886204.db2.gz SWKXKPAOZMMEBD-XIFFEERXSA-N -1 1 594.774 6.764 1 30 KKEFMM CCCc1[nH+]c(CC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)c2ccccc2)cc1 ZINC000027859021 561886859 /nfs/dbraw/zinc/88/68/59/561886859.db2.gz JURUDOAGUPKVFW-UHFFFAOYSA-N -1 1 531.634 5.505 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)cc1 ZINC000027989586 561892839 /nfs/dbraw/zinc/89/28/39/561892839.db2.gz WPFDTJYMQILCJX-UHFFFAOYSA-N -1 1 647.798 6.356 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)cc1 ZINC000027989586 561892841 /nfs/dbraw/zinc/89/28/41/561892841.db2.gz WPFDTJYMQILCJX-UHFFFAOYSA-N -1 1 647.798 6.356 1 30 KKEFMM CCCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)NC(C)C)cc3c2=O)cc1 ZINC000027986489 561892324 /nfs/dbraw/zinc/89/23/24/561892324.db2.gz PQBGYMDWFDMSQB-UHFFFAOYSA-N -1 1 661.825 6.794 1 30 KKEFMM CCCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)NC(C)C)cc3c2=O)cc1 ZINC000027986489 561892325 /nfs/dbraw/zinc/89/23/25/561892325.db2.gz PQBGYMDWFDMSQB-UHFFFAOYSA-N -1 1 661.825 6.794 1 30 KKEFMM COc1cc2cc(C=CC(=O)c3ccc(NC(=O)[N-]S(=O)(=O)c4ccc(C)cc4)cc3)c(Cl)nc2cc1OC ZINC000028712230 561952835 /nfs/dbraw/zinc/95/28/35/561952835.db2.gz WQQBQLFPEIWZGR-MDWZMJQESA-N -1 1 566.035 5.825 1 30 KKEFMM COc1cc2cc(C=CC(=O)c3ccc(NC([O-])=NS(=O)(=O)c4ccc(C)cc4)cc3)c(Cl)nc2cc1OC ZINC000028712230 561952836 /nfs/dbraw/zinc/95/28/36/561952836.db2.gz WQQBQLFPEIWZGR-MDWZMJQESA-N -1 1 566.035 5.825 1 30 KKEFMM C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@H]3[C@H](C)C[C@H](O)CC([O-])(C(F)(F)F)C(F)(F)F)C[C@@H](O)C[C@@H]1O ZINC000029227481 562008666 /nfs/dbraw/zinc/00/86/66/562008666.db2.gz SVMOCCGIPIDIDM-GLAHBTAKSA-N -1 1 540.585 5.760 1 30 in-vitro KKEFMM CCCCCCCCCCCCCCCCc1c(=O)c2c([O-])c(OC)c(OC)cc2oc1-c1ccc(O)c(O)c1 ZINC000036222859 562051844 /nfs/dbraw/zinc/05/18/44/562051844.db2.gz NGGFDEULHRACKW-UHFFFAOYSA-N -1 1 554.724 8.618 1 30 KKEFMM CCc1c[n+]([O-])ccc1C[C@@H](c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268701 562052664 /nfs/dbraw/zinc/05/26/64/562052664.db2.gz MPNBSKGQXGGEAA-IBGZPJMESA-N -1 1 601.437 6.772 1 30 KKEFMM Cc1cc(C[C@H](c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc[n+]1[O-] ZINC000036268750 562052763 /nfs/dbraw/zinc/05/27/63/562052763.db2.gz MOHJWHDAZYJUDJ-GOSISDBHSA-N -1 1 587.410 6.518 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(C)(=O)=O ZINC000038155902 562068070 /nfs/dbraw/zinc/06/80/70/562068070.db2.gz JJZAAPLCXLNMHS-NDEPHWFRSA-N -1 1 548.723 6.173 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCOCC1 ZINC000038146827 562065458 /nfs/dbraw/zinc/06/54/58/562065458.db2.gz HQHTUBCKUCJWTF-HKBQPEDESA-N -1 1 619.802 5.790 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N(C)C ZINC000038146824 562065498 /nfs/dbraw/zinc/06/54/98/562065498.db2.gz HMOCZEIYKIIQNV-LJAQVGFWSA-N -1 1 577.765 6.020 1 30 KKEFMM CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc(O)c(O)c3)=C([O-])[C@](CC=C(C)C)(C2=O)[C@]1(C)CC=C(C)C ZINC000100003454 560053900 /nfs/dbraw/zinc/05/39/00/560053900.db2.gz SJCWJDOHLIPCTA-XOLMOZOESA-N -1 1 588.785 8.669 1 30 biogenic,in-vitro KKEFMM CC(C)=CCOc1cc(O)c(CC2=C([O-])C(C(=O)C(C)C)=C(O)C(C)(C)C2=O)c(O)c1C(=O)c1ccccc1 ZINC000000899651 560179413 /nfs/dbraw/zinc/17/94/13/560179413.db2.gz FWISFRPDKDPZRN-UHFFFAOYSA-N -1 1 534.605 5.675 1 30 biogenic,in-vitro KKEFMM Cc1cncc(C)c1C[C@@H](c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OCF)c(OC(F)F)c1 ZINC000043242238 562647194 /nfs/dbraw/zinc/64/71/94/562647194.db2.gz IMHVRRDEBBVGII-FQEVSTJZSA-N -1 1 567.448 7.292 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCCCCC)cc1)C(=O)C[P@](=O)([O-])O ZINC000043569548 562649847 /nfs/dbraw/zinc/64/98/47/562649847.db2.gz AHUQQZXICPDYNV-LJAQVGFWSA-N -1 1 567.748 7.511 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCCCCC)cc1)C(=O)C[P@](=O)([O-])O ZINC000043569546 562649850 /nfs/dbraw/zinc/64/98/50/562649850.db2.gz AHUQQZXICPDYNV-GDLZYMKVSA-N -1 1 567.748 7.511 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OC)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000044265516 562652814 /nfs/dbraw/zinc/65/28/14/562652814.db2.gz NTUITPWAHFMEDD-FTJBHMTQSA-N -1 1 513.656 5.742 1 30 KKEFMM CC(C)=CCC/C(C)=C/C[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc(O)c(O)c3)=C([O-])[C@](CC=C(C)C)(C2=O)C1(C)C ZINC000044307827 562654107 /nfs/dbraw/zinc/65/41/07/562654107.db2.gz KRJWRFOMKSOZGO-VDRLLVQDSA-N -1 1 602.812 9.059 1 30 KKEFMM CCCCN(Cc1cccc(C(F)(F)F)c1Cl)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000049723186 562673044 /nfs/dbraw/zinc/67/30/44/562673044.db2.gz UYRWEHOMNJGAAC-UHFFFAOYSA-N -1 1 507.824 7.478 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])O[C@@H]1C[NH2+][C@@H](C(=O)[O-])C1 ZINC000049723368 562673331 /nfs/dbraw/zinc/67/33/31/562673331.db2.gz IQWNCAYPTZMTSA-TZRRMPRUSA-N -1 1 551.658 5.101 1 30 KKEFMM CCCCCCCCCCCCCCNC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000049762251 562676391 /nfs/dbraw/zinc/67/63/91/562676391.db2.gz OEJNEVMDTBUXDF-UHFFFAOYSA-N -1 1 507.671 7.362 1 30 KKEFMM CCCCCCCCCCCCCCNC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049762251 562676392 /nfs/dbraw/zinc/67/63/92/562676392.db2.gz OEJNEVMDTBUXDF-UHFFFAOYSA-N -1 1 507.671 7.362 1 30 KKEFMM CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CC[P@](=O)([O-])O)Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1 ZINC000049771997 562678516 /nfs/dbraw/zinc/67/85/16/562678516.db2.gz WDOSFOOESMCPNR-XJFUVJCPSA-N -1 1 658.861 8.919 1 30 KKEFMM CCCCCCCCCCCC(=O)OC[C@@H]1Oc2ccc([C@H]3Oc4cc([O-])cc(O)c4C(=O)[C@@H]3O)cc2O[C@@H]1c1ccc(O)c(OC)c1 ZINC000049777921 562680723 /nfs/dbraw/zinc/68/07/23/562680723.db2.gz WSZCESRBNQFEQT-LHMSPWTKSA-N -1 1 664.748 6.835 1 30 KKEFMM COc1cc(C(=O)/C=C/c2ccccn2)cc(CN2CCN(c3ccc(C(=O)/C=C/c4ccccn4)cc3)CC2)c1[O-] ZINC000066066559 562709406 /nfs/dbraw/zinc/70/94/06/562709406.db2.gz YOXLETWJLITKMN-WFYKWJGLSA-N -1 1 560.654 5.305 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OC)ccn2)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000066251760 562714511 /nfs/dbraw/zinc/71/45/11/562714511.db2.gz JHHFRNSKHSKNFZ-AJQTZOPKSA-N -1 1 620.768 6.716 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)cc2C)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000066251962 562714629 /nfs/dbraw/zinc/71/46/29/562714629.db2.gz TYVRXDLFRRTDOW-CQTOTRCISA-N -1 1 618.796 7.325 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(C)cc2C)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000066252793 562714894 /nfs/dbraw/zinc/71/48/94/562714894.db2.gz HZKOPHPEOMSYFW-SZAHLOSFSA-N -1 1 617.808 7.930 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(C)(=O)=O ZINC000070454666 562716359 /nfs/dbraw/zinc/71/63/59/562716359.db2.gz WWIBJDWXLHOZAX-MUUNZHRXSA-N -1 1 547.739 6.206 1 30 KKEFMM O=C([O-])c1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(-c2cscc2C(O)(C(F)(F)F)C(F)(F)F)c1 ZINC000071316835 562718035 /nfs/dbraw/zinc/71/80/35/562718035.db2.gz QFWPUZBCALDZQR-UHFFFAOYSA-N -1 1 580.424 8.144 1 30 KKEFMM C=C(C)[C@@H](C)c1cc(C(=O)/C=C/c2cc(Br)c(O[C@@H]3CCCCO3)cc2OC)ccc1[O-] ZINC000071411209 562720194 /nfs/dbraw/zinc/72/01/94/562720194.db2.gz ZCPZTASRMQSNMO-IRMCOIHGSA-N -1 1 501.417 6.644 1 30 KKEFMM O=C1/C(=C/c2ccc([O-])c(Br)c2)CN(CCCc2ccccc2)C/C1=C\c1ccc(O)c(Br)c1 ZINC000072109913 562721685 /nfs/dbraw/zinc/72/16/85/562721685.db2.gz VOULIDYNIANYFR-MSKUYSOUSA-N -1 1 583.320 6.607 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000072114036 562722627 /nfs/dbraw/zinc/72/26/27/562722627.db2.gz OXEUQQOZZGRELK-ACHIHNKUSA-N -1 1 658.644 8.620 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC(C)C)c2C)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000072115250 562722872 /nfs/dbraw/zinc/72/28/72/562722872.db2.gz MZTFIWJUKLAGOP-QWOOXDRHSA-N -1 1 676.876 8.112 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(=O)[N-]S(=O)(=O)c4cccc(Cl)c4Cl)CC3)cc1C)C2 ZINC000072122098 562724381 /nfs/dbraw/zinc/72/43/81/562724381.db2.gz UCVTWXSYIUJCNM-UHFFFAOYSA-N -1 1 682.626 7.380 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC([O-])=NS(=O)(=O)c4cccc(Cl)c4Cl)CC3)cc1C)C2 ZINC000072122098 562724382 /nfs/dbraw/zinc/72/43/82/562724382.db2.gz UCVTWXSYIUJCNM-UHFFFAOYSA-N -1 1 682.626 7.380 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(=O)[N-]S(=O)(=O)c4ccccc4Cl)CC3)cc1C)C2 ZINC000072123653 562724749 /nfs/dbraw/zinc/72/47/49/562724749.db2.gz PCLWJUJMRVQZIB-UHFFFAOYSA-N -1 1 648.181 6.727 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC([O-])=NS(=O)(=O)c4ccccc4Cl)CC3)cc1C)C2 ZINC000072123653 562724750 /nfs/dbraw/zinc/72/47/50/562724750.db2.gz PCLWJUJMRVQZIB-UHFFFAOYSA-N -1 1 648.181 6.727 1 30 KKEFMM Cc1c(Cl)nc(NC(=O)OC(C)(C)C)c(=O)n1[C@@H](C(=O)Nc1ccccc1C(=O)[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1 ZINC000072128722 562726236 /nfs/dbraw/zinc/72/62/36/562726236.db2.gz VZGOFPDZMMTZLV-XMMPIXPASA-N -1 1 720.126 6.493 1 30 KKEFMM COc1cc(/C=C/C(=O)c2ccc([O-])cc2)ccc1OCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1 ZINC000072178646 562732107 /nfs/dbraw/zinc/73/21/07/562732107.db2.gz IHAPBQJLRADKHI-JHVZDVHPSA-N -1 1 637.693 5.266 1 30 KKEFMM CCc1cc(C=CC(=O)c2ccccc2NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC ZINC000073223087 562736403 /nfs/dbraw/zinc/73/64/03/562736403.db2.gz PEVLZRVQIKDLBF-NTCAYCPXSA-N -1 1 508.596 5.186 1 30 KKEFMM CCc1cc(C=CC(=O)c2ccccc2NC([O-])=NS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC ZINC000073223087 562736404 /nfs/dbraw/zinc/73/64/04/562736404.db2.gz PEVLZRVQIKDLBF-NTCAYCPXSA-N -1 1 508.596 5.186 1 30 KKEFMM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2C(=O)C=Cc2c3ccccc3cc3ccccc32)cc1 ZINC000073224081 562736549 /nfs/dbraw/zinc/73/65/49/562736549.db2.gz ZMSZFIAGWBBDFC-VHEBQXMUSA-N -1 1 520.610 6.912 1 30 KKEFMM Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccccc2C(=O)C=Cc2c3ccccc3cc3ccccc32)cc1 ZINC000073224081 562736550 /nfs/dbraw/zinc/73/65/50/562736550.db2.gz ZMSZFIAGWBBDFC-VHEBQXMUSA-N -1 1 520.610 6.912 1 30 KKEFMM COc1ccc(OC)c(/C=C/C(=O)C(=Cc2cc(Br)c([O-])c(OC)c2)C(=O)/C=C/c2cc(OC)ccc2OC)c1 ZINC000084669224 562747964 /nfs/dbraw/zinc/74/79/64/562747964.db2.gz RSFFDFLKMYMQOG-JMQWPVDRSA-N -1 1 609.469 6.146 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(C)C(=O)c2cccs2)c1 ZINC000084738816 562751945 /nfs/dbraw/zinc/75/19/45/562751945.db2.gz QVQRYERHLGXVAZ-UHFFFAOYSA-N -1 1 548.752 6.367 1 30 KKEFMM CCCCCCCCCCNC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000095563077 562763882 /nfs/dbraw/zinc/76/38/82/562763882.db2.gz WFQWSOUNVMCTDA-VEGQPAGDSA-N -1 1 802.029 5.920 1 30 KKEFMM NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1 ZINC000095612114 562785260 /nfs/dbraw/zinc/78/52/60/562785260.db2.gz ZHJCSYOLWYZPKK-UHFFFAOYSA-N -1 1 773.443 6.083 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1 ZINC000096126909 562790402 /nfs/dbraw/zinc/79/04/02/562790402.db2.gz DLNXDDYJPBWCGD-BHVANESWSA-N -1 1 650.859 8.526 1 30 KKEFMM CC1(C)CC=C(c2nc(C3CC(C)(C)S(=O)(=O)C(C)(C)C3)ccc2NC(=O)c2nc(C#N)c[n-]2)CC1 ZINC000096168487 562790696 /nfs/dbraw/zinc/79/06/96/562790696.db2.gz XAHCYEBHJYPIDD-UHFFFAOYSA-N -1 1 509.676 5.372 1 30 KKEFMM N#Cc1c2ccc(OC(F)F)cc2n(C2CCC2)c1-c1ccc(S(=O)(=O)[N-]C2(C(F)(F)F)CCC2)cn1 ZINC000096907028 562798981 /nfs/dbraw/zinc/79/89/81/562798981.db2.gz OJZALEYHKNBDOI-UHFFFAOYSA-N -1 1 540.514 5.665 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccnc1 ZINC000100053525 562806408 /nfs/dbraw/zinc/80/64/08/562806408.db2.gz UVLIQQCFIBVIJV-YTTGMZPUSA-N -1 1 595.783 7.291 1 30 KKEFMM CC(C)(C)[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@@H]2CCCCCC[C@@H]2C1=O ZINC000100781647 562807863 /nfs/dbraw/zinc/80/78/63/562807863.db2.gz MXHFMCYCIQWRPT-GSLIJJQTSA-N -1 1 522.667 6.197 1 30 KKEFMM 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CC1(C)CCc2cc(C(=O)/C=C/c3ccc(OCc4cn(-c5ccc(Br)cc5)nn4)cc3)c([O-])cc2O1 ZINC000299855116 562891622 /nfs/dbraw/zinc/89/16/22/562891622.db2.gz BAXAEEVOBVWJOP-LFYBBSHMSA-N -1 1 560.448 6.314 1 30 KKEFMM COc1ccc(-n2cc(COc3ccc(/C=C/C(=O)c4ccc5c(c4[O-])CCC(C)(C)O5)cc3)nn2)c([N+](=O)[O-])c1 ZINC000299866086 562894607 /nfs/dbraw/zinc/89/46/07/562894607.db2.gz VEVUZNADWUOGTN-WUXMJOGZSA-N -1 1 556.575 5.468 1 30 KKEFMM C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C=CC5=CC(=O)C(OCc6cn(CC(=O)c7ccc([O-])cc7)nn6)=C[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 ZINC000473090251 562897501 /nfs/dbraw/zinc/89/75/01/562897501.db2.gz NMZJVHZZSVTWAJ-XSBCUMRRSA-N -1 1 639.793 6.199 1 30 KKEFMM CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000473117432 562899180 /nfs/dbraw/zinc/89/91/80/562899180.db2.gz ZGQHZEDUFBEHQX-UHFFFAOYSA-N -1 1 659.830 6.025 1 30 KKEFMM COc1ccc(Cl)c(SC2=C([O-])C[C@H](c3c(Cl)ccc(-c4ccncc4)c3Cl)CC2=O)c1 ZINC000473126340 562899770 /nfs/dbraw/zinc/89/97/70/562899770.db2.gz SDPULAMZTQKNHS-AWEZNQCLSA-N -1 1 506.838 7.726 1 30 KKEFMM CCOC(=O)c1c(N)n(/N=C(\C)c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)c(=O)c(C#N)c1/C=C/c1ccccc1 ZINC000653857022 562915762 /nfs/dbraw/zinc/91/57/62/562915762.db2.gz MDRKYWKUUZLJLU-JOGNARDGSA-N -1 1 616.099 5.376 1 30 KKEFMM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CC1(c2cc(N)nc(-c4ccnc(N)c4)c2)CCCC1)C3 ZINC000085594012 565150753 /nfs/dbraw/zinc/15/07/53/565150753.db2.gz FCSVOUPYRXFWDB-NCXXJVAISA-N -1 1 626.710 5.113 1 30 biogenic,in-vitro KKEFMM CC(C)=CCC/C=C/C[C@@H]1C[C@@]2(C/C=C/CCC=C(C)C)C(=O)C(C(=O)c3ccc(O)c(O)c3)=C([O-])[C@](CC=C(C)C)(C2=O)C1(C)C ZINC000100003257 565190978 /nfs/dbraw/zinc/19/09/78/565190978.db2.gz TUJKMQGUCDSGNM-QGAIMVKJSA-N -1 1 642.877 10.005 1 30 biogenic,in-vitro KKEFMM CC(C)=CCC/C(C)=C/C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](CCC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O ZINC000103556150 565195988 /nfs/dbraw/zinc/19/59/88/565195988.db2.gz IWSHREVIFXGBPR-ZWRSSQBISA-N -1 1 616.839 9.449 1 30 biogenic,in-vitro KKEFMM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@H]31)O[C@@H]2CC1(c2cc(N)nc(-c3ccnc(N)c3)c2)CCCC1 ZINC000150345687 565201429 /nfs/dbraw/zinc/20/14/29/565201429.db2.gz RYHAGKZUAFOKPM-JFTVTIBTSA-N -1 1 666.775 6.209 1 30 biogenic,in-vitro KKEFMM CCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OP(=O)([O-])CCCCCCC ZINC000043649313 717129386 /nfs/dbraw/zinc/12/93/86/717129386.db2.gz IACNVHFOIJXJKO-QHCPKHFHSA-O -1 1 532.616 5.744 1 30 KKEFMM CCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)O[P@@](=O)([O-])CCCCCCC ZINC000043649313 717129387 /nfs/dbraw/zinc/12/93/87/717129387.db2.gz IACNVHFOIJXJKO-QHCPKHFHSA-O -1 1 532.616 5.744 1 30 KKEFMM CCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)O[P@](=O)([O-])CCCCCCC ZINC000043649313 717129390 /nfs/dbraw/zinc/12/93/90/717129390.db2.gz IACNVHFOIJXJKO-QHCPKHFHSA-O -1 1 532.616 5.744 1 30 KKEFMM C=C(C)CC[C@@H]1C[C@]23C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c4ccc([O-])c(O)c4)=C2OC1(C)C)C3=O ZINC000049784584 291889537 /nfs/dbraw/zinc/88/95/37/291889537.db2.gz RALMOKVINHMHFN-MWVHARJDSA-N -1 1 602.812 8.589 1 30 biogenic,in-vitro KKEFMM COc1cc(O)c([C@H]2C[C@H](c3ccc(O)cc3)O[C@@H](CCc3ccc(O)cc3)C2)c([O-])c1C(=O)/C=C/c1ccc(O)cc1 ZINC000044352188 291971088 /nfs/dbraw/zinc/97/10/88/291971088.db2.gz LPRJKEYEZOKENY-KBYRMXMQSA-N -1 1 582.649 6.756 1 30 biogenic,in-vitro KKEFMM C=C(C)[C@@H]1Cc2c([O-])c3c(=O)c4c(c(CC=C(C)C)c-3oc2-c2c(O)cc(O)c(O)c21)OC(C)(C)C=C4 ZINC000013373232 561711687 /nfs/dbraw/zinc/71/16/87/561711687.db2.gz IGNKZOMBJGAKHN-KRWDZBQOSA-N -1 1 502.563 6.191 1 30 endogenous,in-man KKEFMM O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)[N-][C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O ZINC000014294568 561739381 /nfs/dbraw/zinc/73/93/81/561739381.db2.gz VVCYJFVTVHMTBV-HSZRJFAPSA-N -1 1 587.442 6.156 1 30 in-vivo KKEFMM CC(C)(C)c1ccc([C@H](Oc2ccc(C(=O)Nc3nnn[n-]3)cc2)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1 ZINC000026168534 561769604 /nfs/dbraw/zinc/76/96/04/561769604.db2.gz CWDASHXSVSFWKM-NDEPHWFRSA-N -1 1 546.631 6.559 1 30 KKEFMM CC(C)(C)c1ccc([C@H](Oc2ccc(C(=O)Nc3nn[n-]n3)cc2)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1 ZINC000026168534 561769606 /nfs/dbraw/zinc/76/96/06/561769606.db2.gz CWDASHXSVSFWKM-NDEPHWFRSA-N -1 1 546.631 6.559 1 30 KKEFMM CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)cc1C ZINC000026284697 561779542 /nfs/dbraw/zinc/77/95/42/561779542.db2.gz DZYXNMHXSMLOQR-HHHXNRCGSA-N -1 1 549.711 5.431 1 30 KKEFMM CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(c3ccccc3)OC2=O)cc1C ZINC000026285925 561779838 /nfs/dbraw/zinc/77/98/38/561779838.db2.gz NYQHZPQOGYQTED-YTTGMZPUSA-N -1 1 611.782 6.568 1 30 KKEFMM CCCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)cc1C ZINC000026290524 561780447 /nfs/dbraw/zinc/78/04/47/561780447.db2.gz VYATXVDAIMNAAW-SSEXGKCCSA-N -1 1 591.792 6.458 1 30 KKEFMM CCCCc1nc(SC)c([C@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCC2CCCCC2)cc1 ZINC000026577484 561801712 /nfs/dbraw/zinc/80/17/12/561801712.db2.gz LQNMKRDJZMOCNM-YTTGMZPUSA-N -1 1 642.844 5.728 1 30 KKEFMM CCCc1nc(SC)c([C@](O)(CC)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026577480 561801723 /nfs/dbraw/zinc/80/17/23/561801723.db2.gz VHKABADSXRJRMN-JGCGQSQUSA-N -1 1 636.796 5.348 1 30 KKEFMM CN(CCc1ccccc1)C(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3CCc3ccccc3C2=O)cc1 ZINC000026642237 561806752 /nfs/dbraw/zinc/80/67/52/561806752.db2.gz LBGFGHRPRLDYOY-UHFFFAOYSA-N -1 1 629.782 7.076 1 30 KKEFMM CN(CCc1ccccc1)C([O-])=NS(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3CCc3ccccc3C2=O)cc1 ZINC000026642237 561806754 /nfs/dbraw/zinc/80/67/54/561806754.db2.gz LBGFGHRPRLDYOY-UHFFFAOYSA-N -1 1 629.782 7.076 1 30 KKEFMM O=C([N-]S(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3CCc3ccccc3C2=O)cc1)Nc1ccccc1 ZINC000026646986 561807687 /nfs/dbraw/zinc/80/76/87/561807687.db2.gz UZNZSHZCPVUVMW-UHFFFAOYSA-N -1 1 587.701 7.014 1 30 KKEFMM O=C1c2ccccc2CCc2ccccc2N1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])Nc2ccccc2)cc1 ZINC000026646986 561807688 /nfs/dbraw/zinc/80/76/88/561807688.db2.gz UZNZSHZCPVUVMW-UHFFFAOYSA-N -1 1 587.701 7.014 1 30 KKEFMM O=C([N-]S(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3CCc3ccccc3C2=O)cc1)NCCc1cccs1 ZINC000026652635 561808714 /nfs/dbraw/zinc/80/87/14/561808714.db2.gz DGEPIZOTZOKIMW-UHFFFAOYSA-N -1 1 621.784 6.796 1 30 KKEFMM O=C1c2ccccc2CCc2ccccc2N1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCc2cccs2)cc1 ZINC000026652635 561808716 /nfs/dbraw/zinc/80/87/16/561808716.db2.gz DGEPIZOTZOKIMW-UHFFFAOYSA-N -1 1 621.784 6.796 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1CO ZINC000027197148 561844525 /nfs/dbraw/zinc/84/45/25/561844525.db2.gz GZNZMIPWTRKYEE-WJOKGBTCSA-N -1 1 502.676 7.122 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(N)cc3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1CO ZINC000027198488 561844640 /nfs/dbraw/zinc/84/46/40/561844640.db2.gz RNYFRBJPURSPJV-WJOKGBTCSA-N -1 1 517.691 6.704 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(c3ccc(OCCO)cc3)OC2=O)c(C(C)(C)C)cc1CO ZINC000027201177 561845220 /nfs/dbraw/zinc/84/52/20/561845220.db2.gz MMZRAXYZGIRUHN-MGBGTMOVSA-N -1 1 562.728 6.493 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@](CCCC(=O)NCCc2ccccc2)(c2ccccc2)OC1=O ZINC000027762362 561884248 /nfs/dbraw/zinc/88/42/48/561884248.db2.gz VYBDXBLQSBMNME-JGCGQSQUSA-N -1 1 529.702 7.043 1 30 KKEFMM CCCCc1[nH+]cc(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)c2ccccc2)cc1 ZINC000027842900 561885133 /nfs/dbraw/zinc/88/51/33/561885133.db2.gz SJJZGWROJCFGHE-UHFFFAOYSA-N -1 1 517.607 5.333 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1 ZINC000027989713 561892772 /nfs/dbraw/zinc/89/27/72/561892772.db2.gz MJEPQKBDKGYZND-PGUFJCEWSA-N -1 1 635.848 8.169 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000027981931 561891711 /nfs/dbraw/zinc/89/17/11/561891711.db2.gz CMMMTJCZUUSEPB-MGBGTMOVSA-N -1 1 661.808 8.948 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1 ZINC000027997320 561893983 /nfs/dbraw/zinc/89/39/83/561893983.db2.gz ZWSZYBSRJUPEBM-WJOKGBTCSA-N -1 1 582.740 6.966 1 30 KKEFMM COc1ccc(C2=CC(=O)[C@H]3C(=O)C=C([O-])C(c4cc(-c5cc(O)c6c(=O)cc(OC)cc-6o5)ccc4OC)[C@H]3O2)cc1 ZINC000028462569 561925531 /nfs/dbraw/zinc/92/55/31/561925531.db2.gz MFSBODFLFYAJJW-CZNDPXEESA-N -1 1 582.561 5.541 1 30 KKEFMM COc1ccc(C2=CC(=O)[C@H]3C(=O)C=C([O-])C(c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)[C@H]3O2)cc1 ZINC000028462569 561925532 /nfs/dbraw/zinc/92/55/32/561925532.db2.gz MFSBODFLFYAJJW-CZNDPXEESA-N -1 1 582.561 5.541 1 30 KKEFMM CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccccc1C(F)(F)F)CC(C)(C)CC2 ZINC000028565373 561936041 /nfs/dbraw/zinc/93/60/41/561936041.db2.gz YBHCAAVIBUPDBH-UHFFFAOYSA-N -1 1 504.552 5.173 1 30 KKEFMM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccccc1C(F)(F)F)CC(C)(C)CC2 ZINC000028565373 561936042 /nfs/dbraw/zinc/93/60/42/561936042.db2.gz YBHCAAVIBUPDBH-UHFFFAOYSA-N -1 1 504.552 5.173 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(Cc2cccnc2)C(C)=O)cc1 ZINC000028877034 561975856 /nfs/dbraw/zinc/97/58/56/561975856.db2.gz MTAUIEGDCSXXNB-UHFFFAOYSA-N -1 1 557.738 5.977 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(Cc2cccnc2)C(=O)c2ccccc2)cc1 ZINC000028877029 561975868 /nfs/dbraw/zinc/97/58/68/561975868.db2.gz ILERKHOBRVOFBH-UHFFFAOYSA-N -1 1 619.809 7.271 1 30 KKEFMM C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/CC([O-])(C(F)(F)F)C(F)(F)F)C[C@@H](O)C[C@@H]1O ZINC000029241637 562010209 /nfs/dbraw/zinc/01/02/09/562010209.db2.gz WGCLWTGSTAXIAA-NDQXDXSISA-N -1 1 522.570 6.566 1 30 KKEFMM Cc1cc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)ccc1C([O-])(C(F)(F)F)C(F)(F)F ZINC000036268698 562052721 /nfs/dbraw/zinc/05/27/21/562052721.db2.gz RPEZHXUAZRCSFO-KRWDZBQOSA-N -1 1 587.410 6.518 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccs1 ZINC000038155917 562068076 /nfs/dbraw/zinc/06/80/76/562068076.db2.gz RGJBOHBUXQUSJK-HKBQPEDESA-N -1 1 616.823 7.664 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1ccnc1 ZINC000038155921 562068220 /nfs/dbraw/zinc/06/82/20/562068220.db2.gz MPLXJGWPBDXNOH-YTTGMZPUSA-N -1 1 628.813 6.787 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NC(=O)c1ccncc1 ZINC000038146873 562065412 /nfs/dbraw/zinc/06/54/12/562065412.db2.gz JEYJUDAJGQPQGH-MGBGTMOVSA-N -1 1 574.743 7.482 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NC(=O)c1ccc(C#N)cc1 ZINC000038146840 562065466 /nfs/dbraw/zinc/06/54/66/562065466.db2.gz FAUXAKIBSMVDGN-PGUFJCEWSA-N -1 1 598.765 7.958 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NC(=O)c1ccccc1 ZINC000038146881 562065484 /nfs/dbraw/zinc/06/54/84/562065484.db2.gz QOYHUPLYCVPGCA-UMSFTDKQSA-N -1 1 573.755 8.087 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccc(Oc2ccccc2)cc1-c1ccc(C(=O)N(CC)CC)cc1 ZINC000040413425 562075440 /nfs/dbraw/zinc/07/54/40/562075440.db2.gz ZQEAVBRMRDLGRO-UHFFFAOYSA-N -1 1 524.639 6.047 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccc(Oc2ccccc2)cc1-c1ccc(C(=O)N(CC)CC)cc1 ZINC000040413425 562075441 /nfs/dbraw/zinc/07/54/41/562075441.db2.gz ZQEAVBRMRDLGRO-UHFFFAOYSA-N -1 1 524.639 6.047 1 30 KKEFMM CC(C)=CCCc1c(C)cc(O)c2c([O-])c3c(cc12)C(CCC=C(C)C)(CCC=C(C)C)C(=O)CC3=O ZINC000100003102 560053890 /nfs/dbraw/zinc/05/38/90/560053890.db2.gz NDOYZEKGLSJMMY-UHFFFAOYSA-N -1 1 502.695 8.827 1 30 biogenic,in-vitro KKEFMM COC1CC(=O)C(=O)C(=CCCCCCC/C=C\CCCCCCCC2=C([O-])C(=O)C(C)=C(OC(C)=O)C2=O)C1=O ZINC000095909625 560059572 /nfs/dbraw/zinc/05/95/72/560059572.db2.gz ITQYJLQFOINUNA-PLNGDYQASA-N -1 1 570.679 6.299 1 30 biogenic,in-vitro KKEFMM C=C(C)CC[C@@]1(C[C@H]2C[C@@H](C(=C)C)C2(C)C)C(=O)C2=C(O[C@@H](C)[C@H](C)C2=O)C([C@@H](CCC)CC(=O)[O-])C1=O ZINC000095099589 560062223 /nfs/dbraw/zinc/06/22/23/560062223.db2.gz BCGTVBFXFNJKLT-PULKLBACSA-N -1 1 526.714 7.121 1 30 biogenic,in-vitro KKEFMM CCCCC[C@@H]1[C@H]2C(=O)C=C([O-])CCc3cc(OC)c(O)cc3[C@@H](c3ccccc3)C#C[C@H]2CCC[C@@H]1CCCC ZINC000085631610 560067829 /nfs/dbraw/zinc/06/78/29/560067829.db2.gz VFGLFCUVOONTQS-BVJWILNKSA-N -1 1 556.787 8.430 1 30 biogenic,in-vitro KKEFMM COc1cc2c(cc1O)[C@H](c1ccccc1)C#CC[C@@H](CCCCCC1CCCCC1)C(=O)C(O)=C([O-])CC2 ZINC000085631614 560067891 /nfs/dbraw/zinc/06/78/91/560067891.db2.gz VLCRUHHSPIWIHZ-DZLLRAINSA-N -1 1 530.705 6.519 1 30 biogenic,in-vitro KKEFMM CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@]1(O)CC[C@@H](Cc2ccnc(N)c2)C1 ZINC000085492726 560075096 /nfs/dbraw/zinc/07/50/96/560075096.db2.gz FCVOYXLZDZTCOC-QWLLIXBYSA-N -1 1 520.755 5.641 1 30 biogenic,in-vitro KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000043569688 562649854 /nfs/dbraw/zinc/64/98/54/562649854.db2.gz JIPHEQXXLRCPTP-AJQTZOPKSA-N -1 1 589.754 7.313 1 30 KKEFMM CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C=C4SC(=O)[N-]C4=O)ccc32)cc1 ZINC000043587453 562650080 /nfs/dbraw/zinc/65/00/80/562650080.db2.gz IRXZCVQZZLGRAG-IMRQLAEWSA-N -1 1 504.652 6.516 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](COCc1ccccc1)[C@H](O)C[P@](=O)([O-])O ZINC000043617254 562650178 /nfs/dbraw/zinc/65/01/78/562650178.db2.gz LXHWSWXYYUVSNP-IZZNHLLZSA-N -1 1 513.656 5.708 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ccccn2)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000044093611 562652338 /nfs/dbraw/zinc/65/23/38/562652338.db2.gz WVTXNQGXQGFWGB-JSOSNVBQSA-N -1 1 590.742 6.708 1 30 KKEFMM COc1cc(O)c([C@@H]2C[C@H](CCc3ccc(O)cc3)O[C@H](c3ccc(O)cc3)C2)c([O-])c1C(=O)/C=C/c1ccc(O)cc1 ZINC000044305204 562653376 /nfs/dbraw/zinc/65/33/76/562653376.db2.gz LPRJKEYEZOKENY-VKTVXKIRSA-N -1 1 582.649 6.756 1 30 biogenic,in-vitro KKEFMM CCCCCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2OC)c(F)c1 ZINC000049672492 562668266 /nfs/dbraw/zinc/66/82/66/562668266.db2.gz QNGALSSOBDBQON-UHFFFAOYSA-N -1 1 707.865 8.208 1 30 KKEFMM CCCCCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2OC)c(F)c1 ZINC000049672492 562668267 /nfs/dbraw/zinc/66/82/67/562668267.db2.gz QNGALSSOBDBQON-UHFFFAOYSA-N -1 1 707.865 8.208 1 30 KKEFMM C=CCOc1cc([O-])c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(OCC=C)c(OC)c1)[C@H](CO)O3)c(OCC=C)c2=O ZINC000049695274 562670360 /nfs/dbraw/zinc/67/03/60/562670360.db2.gz KDXYXPWYWXCHPO-NYDCQLBNSA-N -1 1 600.620 5.742 1 30 KKEFMM CCCCCCCCCCCCCCCCNC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000049763300 562676950 /nfs/dbraw/zinc/67/69/50/562676950.db2.gz ZWDVFZPEKBMXHF-UHFFFAOYSA-N -1 1 535.725 8.142 1 30 KKEFMM CCCCCCCCCCCCCCCCNC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049763300 562676951 /nfs/dbraw/zinc/67/69/51/562676951.db2.gz ZWDVFZPEKBMXHF-UHFFFAOYSA-N -1 1 535.725 8.142 1 30 KKEFMM C=C1C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H]1C(C)=CC[C@H]2C(=O)C(OC)=CC(=O)[C@@]12c1cc([O-])c2c(=O)cc(OC)cc-2o1 ZINC000049777704 562680435 /nfs/dbraw/zinc/68/04/35/562680435.db2.gz NWFRZQVUFDCHQD-CTGSLWKSSA-N -1 1 614.735 6.377 1 30 KKEFMM CCCCCCCCCCCC(=O)OC[C@H]1Oc2ccc([C@H]3Oc4cc([O-])cc(O)c4C(=O)[C@@H]3O)cc2O[C@H]1c1ccc(O)c(OC)c1 ZINC000049777918 562680716 /nfs/dbraw/zinc/68/07/16/562680716.db2.gz WSZCESRBNQFEQT-RXJSGBQWSA-N -1 1 664.748 6.835 1 30 KKEFMM C=C(C)CC[C@H](C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C3=C(O[C@H](C(C)(C)O)C3)[C@](C(=O)c3ccc([O-])c(O)c3)(C2=O)C1(C)C)C(=C)C ZINC000049793332 562684712 /nfs/dbraw/zinc/68/47/12/562684712.db2.gz PNOWHQWZFXETJW-QBNHHQCHSA-N -1 1 618.811 7.560 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccccc2C(=O)OC)n[n-]1 ZINC000049802296 562685641 /nfs/dbraw/zinc/68/56/41/562685641.db2.gz QJUGOOPECIZKFV-UHFFFAOYSA-N -1 1 511.707 7.893 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccccc2C(=O)OC)[n-]n1 ZINC000049802296 562685642 /nfs/dbraw/zinc/68/56/42/562685642.db2.gz QJUGOOPECIZKFV-UHFFFAOYSA-N -1 1 511.707 7.893 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cn(Cc2ncc(C)c(OC)c2C)c2ccccc12)[C@@H](O)C[P@](=O)([O-])O ZINC000049952181 562695743 /nfs/dbraw/zinc/69/57/43/562695743.db2.gz FKYOZMBAGVEVPL-SHUZPENHSA-N -1 1 671.860 7.757 1 30 KKEFMM Cc1ccc(S(=O)(=O)[N-]C(=O)NCCc2ccc(-c3c4cc(C)cc(C)c4sc3C(N)=O)cc2)cc1 ZINC000066100727 562711279 /nfs/dbraw/zinc/71/12/79/562711279.db2.gz LAYMRPNOHFPLQJ-UHFFFAOYSA-N -1 1 521.664 5.027 1 30 KKEFMM Cc1ccc(S(=O)(=O)N=C([O-])NCCc2ccc(-c3c4cc(C)cc(C)c4sc3C(N)=O)cc2)cc1 ZINC000066100727 562711280 /nfs/dbraw/zinc/71/12/80/562711280.db2.gz LAYMRPNOHFPLQJ-UHFFFAOYSA-N -1 1 521.664 5.027 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OC)ccn2)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000066258446 562714937 /nfs/dbraw/zinc/71/49/37/562714937.db2.gz JHHFRNSKHSKNFZ-ACHIHNKUSA-N -1 1 620.768 6.716 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(=O)[N-]S(=O)(=O)c4c(Cl)cccc4Cl)CC3)cc1C)C2 ZINC000068248251 562716230 /nfs/dbraw/zinc/71/62/30/562716230.db2.gz PSHRSSJDIYJFKV-UHFFFAOYSA-N -1 1 682.626 7.380 1 30 in-vivo KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC([O-])=NS(=O)(=O)c4c(Cl)cccc4Cl)CC3)cc1C)C2 ZINC000068248251 562716231 /nfs/dbraw/zinc/71/62/31/562716231.db2.gz PSHRSSJDIYJFKV-UHFFFAOYSA-N -1 1 682.626 7.380 1 30 in-vivo KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N(C)C ZINC000070454665 562716364 /nfs/dbraw/zinc/71/63/64/562716364.db2.gz OBFDETYRWRULGD-YTTGMZPUSA-N -1 1 617.830 6.944 1 30 KKEFMM Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N(C)C ZINC000070454660 562716367 /nfs/dbraw/zinc/71/63/67/562716367.db2.gz IUYCBQFQLJHJCX-GDLZYMKVSA-N -1 1 576.781 5.896 1 30 KKEFMM C=C(C)[C@H](O)CC/C(C)=C/CC/C(C)=C/C[C@@]12Oc3cc([O-])cc(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc12 ZINC000071319398 562718767 /nfs/dbraw/zinc/71/87/67/562718767.db2.gz IZSBTQUUESEKPV-KDXBZZGQSA-N -1 1 522.594 5.135 1 30 in-vitro KKEFMM Cc1cccc(CN2C/C(=C\c3ccc([O-])c(Br)c3)C(=O)/C(=C/c3ccc(O)c(Br)c3)C2)c1 ZINC000072107194 562721169 /nfs/dbraw/zinc/72/11/69/562721169.db2.gz XODYJJXIJIAEOD-OIEABDAFSA-N -1 1 569.293 6.483 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC([O-])=NS(=O)(=O)c4ccccc4OC)CC3)cc1C)C2 ZINC000072122190 562724551 /nfs/dbraw/zinc/72/45/51/562724551.db2.gz XENJXGHXECYFJQ-UHFFFAOYSA-N -1 1 643.762 6.082 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(=O)[N-]S(=O)(=O)c4ccccc4OC)CC3)cc1C)C2 ZINC000072122190 562724550 /nfs/dbraw/zinc/72/45/50/562724550.db2.gz XENJXGHXECYFJQ-UHFFFAOYSA-N -1 1 643.762 6.082 1 30 KKEFMM C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C/C=C\C([O-])(C(F)(F)F)C(F)(F)F)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000084758955 562752818 /nfs/dbraw/zinc/75/28/18/562752818.db2.gz KNMKLKITQCGWDW-DKMHCNAISA-N -1 1 608.704 7.487 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1 ZINC000096126910 562790399 /nfs/dbraw/zinc/79/03/99/562790399.db2.gz DLNXDDYJPBWCGD-PSXMRANNSA-N -1 1 650.859 8.526 1 30 KKEFMM O=C(c1ccccc1Nc1cccc(C(F)(F)F)c1)N(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)[P@](=O)([O-])O ZINC000096273636 562794637 /nfs/dbraw/zinc/79/46/37/562794637.db2.gz UCTDTGFTTGTERG-NRFANRHFSA-N -1 1 563.296 6.896 1 30 in-vitro KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccn1 ZINC000100053527 562806393 /nfs/dbraw/zinc/80/63/93/562806393.db2.gz YWCOIJGWLAKOJQ-JGCGQSQUSA-N -1 1 595.783 7.291 1 30 KKEFMM CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)C(=O)O1 ZINC000100885179 562808395 /nfs/dbraw/zinc/80/83/95/562808395.db2.gz JNITXAZPXYQJBC-DHIFEGFHSA-N -1 1 533.690 6.912 1 30 KKEFMM CCCCCCCCCCCCCCCC([O-])=C1C(=O)O[C@H](CC(=O)Oc2ccc(C3(C(F)(F)F)N=N3)cc2)C1=O ZINC000100894203 562808482 /nfs/dbraw/zinc/80/84/82/562808482.db2.gz PTNQXIRXLRYVNG-XMMPIXPASA-N -1 1 580.644 7.951 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)C1=C([O-])O[C@H](CC(=O)Oc2ccc(C3(C(F)(F)F)N=N3)cc2)C1=O ZINC000100894203 562808483 /nfs/dbraw/zinc/80/84/83/562808483.db2.gz PTNQXIRXLRYVNG-XMMPIXPASA-N -1 1 580.644 7.951 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C#N)cc1 ZINC000100985360 562808596 /nfs/dbraw/zinc/80/85/96/562808596.db2.gz ASDSSZCIBGGWJI-YTTGMZPUSA-N -1 1 606.766 6.871 1 30 KKEFMM Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNCCCN1CCCC1=O)C(=O)C(=O)C3C(C)C)C(=CNCCCN1CCCC1=O)C(=O)C(=O)C2C(C)C ZINC000169517290 562864939 /nfs/dbraw/zinc/86/49/39/562864939.db2.gz UIEZMUZBYWKNSM-DHQAUHHZSA-N -1 1 766.936 6.283 1 30 KKEFMM Cn1c2cc(N3CCC(C(F)(F)F)CC3)c(C(=O)NCCC(F)(F)F)cc2nc1Nc1c(Cl)ccc(CNC(=O)c2c([O-])cccc2F)c1Cl ZINC000169701047 562867881 /nfs/dbraw/zinc/86/78/81/562867881.db2.gz MHMOEVBJUKPCEL-UHFFFAOYSA-N -1 1 749.515 7.859 1 30 KKEFMM CCCCCCCCCCCCCCCC([O-])=C1C(=O)O[C@@H](COC(=O)c2ccccc2C(=O)c2ccccc2)C1=O ZINC000299851689 562890814 /nfs/dbraw/zinc/89/08/14/562890814.db2.gz IJMWVTHSAPIELD-PMERELPUSA-N -1 1 576.730 7.862 1 30 KKEFMM Cc1c([N+](=O)[O-])cccc1-n1cc(COc2ccc(/C=C/C(=O)c3ccc4c(c3[O-])CCC(C)(C)O4)cc2)nn1 ZINC000299860691 562892991 /nfs/dbraw/zinc/89/29/91/562892991.db2.gz JPIHVSGRZKDHGF-UKTHLTGXSA-N -1 1 540.576 5.768 1 30 KKEFMM C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(Nc3ccc(C)cc3)cc(=O)[n-]2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000474605937 562905335 /nfs/dbraw/zinc/90/53/35/562905335.db2.gz GURUHEOURAJRKH-DZENNJKCSA-N -1 1 593.790 6.233 1 30 KKEFMM CCCCCCCOc1cc([O-])c2c(=O)c(O)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1 ZINC000653706005 562907751 /nfs/dbraw/zinc/90/77/51/562907751.db2.gz KYFAILDZZVRCNT-DHIFEGFHSA-N -1 1 578.614 5.808 1 30 KKEFMM COc1ccc(CCC([O-])=C2C(=O)C(CC=C(C)C)=C3OC(C)(C)C=C[C@@]3(CC=C(C)C)C2=O)cc1O ZINC000653771427 562911855 /nfs/dbraw/zinc/91/18/55/562911855.db2.gz ZENXIXUHFOLCLO-HKBQPEDESA-N -1 1 506.639 6.615 1 30 KKEFMM COc1ccc(CCC(=O)C2=C([O-])[C@]3(CC=C(C)C)C=CC(C)(C)OC3=C(CC=C(C)C)C2=O)cc1O ZINC000653771427 562911856 /nfs/dbraw/zinc/91/18/56/562911856.db2.gz ZENXIXUHFOLCLO-HKBQPEDESA-N -1 1 506.639 6.615 1 30 KKEFMM CC(C)=CCC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc(OC(C)=O)c(OC(C)=O)c3)=C([O-])[C@](CC=C(C)C)(C2=O)[C@@]1(C)CCC=C(C)C ZINC000653823867 562914313 /nfs/dbraw/zinc/91/43/13/562914313.db2.gz VYXFQGQPWMYIPO-CECZWECNSA-N -1 1 755.005 11.225 1 30 KKEFMM CC(C)=CCC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(=C([O-])c3ccc(OC(C)=O)c(OC(C)=O)c3)C(=O)[C@](CC=C(C)C)(C2=O)[C@@]1(C)CCC=C(C)C ZINC000653823867 562914314 /nfs/dbraw/zinc/91/43/14/562914314.db2.gz VYXFQGQPWMYIPO-CECZWECNSA-N -1 1 755.005 11.225 1 30 KKEFMM CCOC(=O)c1c(N)n(/N=C(\C)c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)c(=O)c(C#N)c1-c1ccc(C)cc1 ZINC000653856977 562915740 /nfs/dbraw/zinc/91/57/40/562915740.db2.gz DAEGGSPFUXVOFV-ALQBTCKLSA-N -1 1 604.088 5.181 1 30 KKEFMM C=C(C)CC[C@H](C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(CC=C(C)C)C(=O)[C@](C(=O)c3ccc([O-])c(O)c3)(C2=O)C1(C)C)C(=C)C ZINC000100076681 565191282 /nfs/dbraw/zinc/19/12/82/565191282.db2.gz BZLTYFKCXDZVOR-YPSKTYFSSA-N -1 1 602.812 8.915 1 30 biogenic,in-vitro KKEFMM CC(C)=CCC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc(O)c(O)c3)=C([O-])[C@](CC=C(C)C)(C2=O)[C@@]1(C)CCC=C(C)C ZINC000150354210 565203264 /nfs/dbraw/zinc/20/32/64/565203264.db2.gz XIKKSUTXFFVDEF-SSVAQFLFSA-N -1 1 670.931 10.785 1 30 biogenic,in-vitro KKEFMM CC(C)=CC[C@H]1C[C@@]23C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc([O-])c(O)c4)=C2OC1(C)C)C3=O ZINC000059204232 574411073 /nfs/dbraw/zinc/41/10/73/574411073.db2.gz KXTNVBQRLRYVCO-PFACJMQPSA-N -1 1 602.812 8.589 1 30 endogenous,in-man KKEFMM CCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC(=O)[O-] ZINC000137287174 717151435 /nfs/dbraw/zinc/15/14/35/717151435.db2.gz ZSRRCEDBZQNHMN-AREMUKBSSA-O -1 1 582.736 6.101 1 30 in-vitro KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/[P@](=O)([O-])O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1 ZINC000163520386 541108425 /nfs/dbraw/zinc/10/84/25/541108425.db2.gz PHXJFMYKLBONBN-QWXNGLIISA-N -1 1 670.750 8.802 1 30 in-vivo KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cnc3cccnc32)cc1 ZINC000003817355 561682957 /nfs/dbraw/zinc/68/29/57/561682957.db2.gz BCQUNHBYUCGDMW-UHFFFAOYSA-N -1 1 526.684 5.826 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)NCc2ccccc2)cc1 ZINC000003959356 561691089 /nfs/dbraw/zinc/69/10/89/561691089.db2.gz ICQGJNMDQKUYNG-UHFFFAOYSA-N -1 1 542.723 5.892 1 30 KKEFMM COc1cccc([C@@H]2Oc3ccc(Br)cc3C[C@H]2OC([O-])=NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000017654147 561757199 /nfs/dbraw/zinc/75/71/99/561757199.db2.gz XOMADMQQMPSDHH-PKTZIBPZSA-N -1 1 532.412 5.130 1 30 KKEFMM COc1cccc([C@@H]2Oc3ccc(Br)cc3C[C@H]2OC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000017654147 561757202 /nfs/dbraw/zinc/75/72/02/561757202.db2.gz XOMADMQQMPSDHH-PKTZIBPZSA-N -1 1 532.412 5.130 1 30 KKEFMM CC(C)(C)c1cc2c(cc1SC1=C([O-])C[C@](CCc3ccccc3)(c3ccccc3)OC1=O)CCCC2 ZINC000026163152 561768770 /nfs/dbraw/zinc/76/87/70/561768770.db2.gz NZSPSKSSDIYXOC-MGBGTMOVSA-N -1 1 512.715 8.200 1 30 KKEFMM CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCC2CCCCC2)cc1 ZINC000026576739 561800565 /nfs/dbraw/zinc/80/05/65/561800565.db2.gz PWYVIYBVJXZUQY-UHFFFAOYSA-N -1 1 584.764 5.744 1 30 KKEFMM CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026577293 561801410 /nfs/dbraw/zinc/80/14/10/561801410.db2.gz HZYOSGATJGQXLX-UHFFFAOYSA-N -1 1 592.743 5.754 1 30 KKEFMM CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCC2CCCCC2)cc1 ZINC000026577478 561801739 /nfs/dbraw/zinc/80/17/39/561801739.db2.gz APPXUHSHUNYXAJ-UHFFFAOYSA-N -1 1 598.791 6.134 1 30 KKEFMM CCCCc1nc(SC)c([C@H](O)CC(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026578033 561802592 /nfs/dbraw/zinc/80/25/92/561802592.db2.gz UHLYVAXYXPBSFB-AREMUKBSSA-N -1 1 636.796 5.564 1 30 KKEFMM CCCCc1nc(SC)c([C@@H](O)CC(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026578032 561802666 /nfs/dbraw/zinc/80/26/66/561802666.db2.gz UHLYVAXYXPBSFB-SANMLTNESA-N -1 1 636.796 5.564 1 30 KKEFMM CCCc1nc(SC)c(C(=O)CSc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026578235 561802900 /nfs/dbraw/zinc/80/29/00/561802900.db2.gz MRNHGYATSMCARX-UHFFFAOYSA-N -1 1 684.909 7.640 1 30 KKEFMM CCCc1nc(SC)c(C(=O)CSc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026578235 561802901 /nfs/dbraw/zinc/80/29/01/561802901.db2.gz MRNHGYATSMCARX-UHFFFAOYSA-N -1 1 684.909 7.640 1 30 KKEFMM O=C([N-]S(=O)(=O)c1ccccc1-c1ccc(CN2c3ccccc3Oc3ccccc3C2=O)cc1)NCCc1cccs1 ZINC000026645314 561807360 /nfs/dbraw/zinc/80/73/60/561807360.db2.gz URLWRDGMBOQFRA-UHFFFAOYSA-N -1 1 609.729 6.803 1 30 KKEFMM O=C1c2ccccc2Oc2ccccc2N1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCc2cccs2)cc1 ZINC000026645314 561807362 /nfs/dbraw/zinc/80/73/62/561807362.db2.gz URLWRDGMBOQFRA-UHFFFAOYSA-N -1 1 609.729 6.803 1 30 KKEFMM O=C([N-]S(=O)(=O)c1ccccc1-c1ccc(CN2Cc3ccccc3CCc3ccccc32)cc1)NCCc1cccs1 ZINC000026646101 561807457 /nfs/dbraw/zinc/80/74/57/561807457.db2.gz NUZVIMOJUYSBHU-UHFFFAOYSA-N -1 1 607.801 7.156 1 30 KKEFMM O=S(=O)(N=C([O-])NCCc1cccs1)c1ccccc1-c1ccc(CN2Cc3ccccc3CCc3ccccc32)cc1 ZINC000026646101 561807459 /nfs/dbraw/zinc/80/74/59/561807459.db2.gz NUZVIMOJUYSBHU-UHFFFAOYSA-N -1 1 607.801 7.156 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1CO ZINC000027197155 561844504 /nfs/dbraw/zinc/84/45/04/561844504.db2.gz GZNZMIPWTRKYEE-HKBQPEDESA-N -1 1 502.676 7.122 1 30 KKEFMM COc1ccc([C@]2(CCc3ccc(O)cc3)CC([O-])=C(Sc3cc(C)c(CO)cc3C(C)(C)C)C(=O)O2)cc1 ZINC000027199481 561844750 /nfs/dbraw/zinc/84/47/50/561844750.db2.gz NWTYRHHJPYDWFH-YTTGMZPUSA-N -1 1 548.701 6.836 1 30 KKEFMM CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)c(SC3=C([O-])C[C@@](C)(CCc4ccc(O)cc4)OC3=O)cc2C)cc1 ZINC000027978558 561891327 /nfs/dbraw/zinc/89/13/27/561891327.db2.gz ZVAYUHKZJZHKSM-MGBGTMOVSA-N -1 1 638.808 6.957 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1ccnc1 ZINC000027987848 561892545 /nfs/dbraw/zinc/89/25/45/561892545.db2.gz IRLGONNSNFLBDG-UUWRZZSWSA-N -1 1 654.851 7.321 1 30 KKEFMM CCCCCC(=O)CCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OC[C@H](C(=O)[O-])[N+](C)(C)C)OC ZINC000028229719 561908881 /nfs/dbraw/zinc/90/88/81/561908881.db2.gz SONWEHBKPQNZAB-CLJLJLNGSA-O -1 1 568.709 5.361 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(Cc2ccccc2)C(C)=O)cc1 ZINC000028877025 561975863 /nfs/dbraw/zinc/97/58/63/561975863.db2.gz FBOBDIHHQNBACE-UHFFFAOYSA-N -1 1 556.750 6.582 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(NC(C)=O)cc3c2=O)cc1 ZINC000029330888 562013904 /nfs/dbraw/zinc/01/39/04/562013904.db2.gz KQOXIXVDVWJIOU-UHFFFAOYSA-N -1 1 652.839 6.702 1 30 KKEFMM CC(=O)c1c[n+]([O-])ccc1C[C@@H](c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268690 562052689 /nfs/dbraw/zinc/05/26/89/562052689.db2.gz MRMYLNGCVNQSLI-SFHVURJKSA-N -1 1 615.420 6.412 1 30 KKEFMM Cc1cc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)ccc1C([O-])(C(F)(F)F)C(F)(F)F ZINC000036268696 562052704 /nfs/dbraw/zinc/05/27/04/562052704.db2.gz RPEZHXUAZRCSFO-QGZVFWFLSA-N -1 1 587.410 6.518 1 30 KKEFMM C[C@H](O)c1c[n+]([O-])ccc1C[C@@H](c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268730 562052771 /nfs/dbraw/zinc/05/27/71/562052771.db2.gz YYRKCTWXRHKWET-UGSOOPFHSA-N -1 1 617.436 6.263 1 30 KKEFMM CCCCCCCCCCCCCCCCC(=O)NCC(=O)Nc1cccc(S(=O)(=O)[N-]c2cccc(C)c2C)c1 ZINC000036330340 562055670 /nfs/dbraw/zinc/05/56/70/562055670.db2.gz CYSRBNOFNVFPLU-UHFFFAOYSA-N -1 1 585.855 8.030 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccn1 ZINC000038155914 562068111 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562648331 /nfs/dbraw/zinc/64/83/31/562648331.db2.gz QUCZNEJYZBCUHU-KAYWLYCHSA-O -1 1 582.736 5.752 1 30 KKEFMM CCCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OC[C@H](C(=O)[O-])[N+](C)(C)C)OC ZINC000043409520 562648336 /nfs/dbraw/zinc/64/83/36/562648336.db2.gz KGZWFIAKDOJUJG-IZZNHLLZSA-O -1 1 554.726 6.182 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCC2CCCCC2)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000044093702 562652305 /nfs/dbraw/zinc/65/23/05/562652305.db2.gz BLVJISWLSIPUIP-ACHIHNKUSA-N -1 1 595.802 7.693 1 30 KKEFMM O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)[N-][C@H]1N=C(C2CC2)c2ccccc2N(CC(F)(F)F)C1=O ZINC000044221581 562652641 /nfs/dbraw/zinc/65/26/41/562652641.db2.gz QCWYJSHRCVGAFM-FQEVSTJZSA-N -1 1 551.409 5.517 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)OC[C@H]1Oc2ccc([C@H]3Oc4cc([O-])cc(O)c4C(=O)[C@@H]3O)cc2O[C@H]1c1ccc(O)c(OC)c1 ZINC000049683034 562669228 /nfs/dbraw/zinc/66/92/28/562669228.db2.gz ZEKVOEXFMQNNLB-YLLCFIMHSA-N -1 1 720.856 8.395 1 30 KKEFMM 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KKEFMM COC(=O)c1sc2c(cc(C)cc2C)c1-c1ccc(CCNC([O-])=NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000066251359 562714482 /nfs/dbraw/zinc/71/44/82/562714482.db2.gz SBSCNZXSTNYRFW-UHFFFAOYSA-N -1 1 536.675 5.715 1 30 KKEFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCC#CCN1C(=O)N[C@](C)(c2ccc(OC(C)C)cc2)C1=O ZINC000068106675 562715747 /nfs/dbraw/zinc/71/57/47/562715747.db2.gz QVKMDRUNJHXGND-GDLZYMKVSA-N -1 1 642.637 6.540 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(=O)[N-]S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)cc1C)C2 ZINC000072121208 562724138 /nfs/dbraw/zinc/72/41/38/562724138.db2.gz DYGGLTHCDZQEGP-UHFFFAOYSA-N -1 1 697.732 6.972 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC([O-])=NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)cc1C)C2 ZINC000072121208 562724139 /nfs/dbraw/zinc/72/41/39/562724139.db2.gz DYGGLTHCDZQEGP-UHFFFAOYSA-N -1 1 697.732 6.972 1 30 KKEFMM CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(NC(=O)[N-]S(=O)(=O)C(F)(F)F)CC[C@]4(C)CC[C@]23C)C1(C)C 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O=C([O-])C[C@@H]1CCN([C@@H](C#CCCCCOC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccc(C3(C(F)(F)F)N=N3)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000095554528 562761329 /nfs/dbraw/zinc/76/13/29/562761329.db2.gz MVXLOAFTFDPCPK-BJINHMPWSA-N -1 1 807.858 8.298 1 30 KKEFMM COc1c(N2CCN(CN3C(=O)/C(=N\c4ccc(S(=O)(=O)Nc5ncccn5)cc4)c4cc(Cl)ccc43)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000095606869 562782503 /nfs/dbraw/zinc/78/25/03/562782503.db2.gz UVGXUJBRINEWKU-DJFUTZPISA-N -1 1 801.257 5.062 1 30 KKEFMM C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc32)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)[P@](=O)([O-])O ZINC000095615713 562787455 /nfs/dbraw/zinc/78/74/55/562787455.db2.gz BQXDWZQXORQBLV-FSAMOSOUSA-N -1 1 798.900 5.815 1 30 in-vivo KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1 ZINC000096126914 562790388 /nfs/dbraw/zinc/79/03/88/562790388.db2.gz VEYNVXDUDSWBKW-PSXMRANNSA-N -1 1 668.849 8.665 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1 ZINC000096126913 562790395 /nfs/dbraw/zinc/79/03/95/562790395.db2.gz VEYNVXDUDSWBKW-BHVANESWSA-N -1 1 668.849 8.665 1 30 KKEFMM CC(C)([N-]S(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1)C(F)(F)F ZINC000096907029 562798988 /nfs/dbraw/zinc/79/89/88/562798988.db2.gz LYLXZIAVZNOBKX-UHFFFAOYSA-N -1 1 528.503 5.521 1 30 KKEFMM CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](C)C1=C([O-])C(=O)c2c(ccc3c(C)cccc32)C1=O ZINC000100090583 562806787 /nfs/dbraw/zinc/80/67/87/562806787.db2.gz CKCNLHQWTDJDRS-FRSJXWKWSA-N -1 1 560.775 9.556 1 30 in-vitro KKEFMM Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C#N)cc1 ZINC000100985364 562808636 /nfs/dbraw/zinc/80/86/36/562808636.db2.gz ASDSSZCIBGGWJI-JGCGQSQUSA-N -1 1 606.766 6.871 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1 ZINC000101342210 562810372 /nfs/dbraw/zinc/81/03/72/562810372.db2.gz YBZQFVDCIVJGHQ-UMSFTDKQSA-N -1 1 619.805 7.768 1 30 KKEFMM Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNC(C)C)C(=O)C(=O)C3C(C)C)C(=CNC(C)C)C(=O)C(=O)C2C(C)C ZINC000101882653 562812327 /nfs/dbraw/zinc/81/23/27/562812327.db2.gz SSSPNLJUJBETHQ-GACBQCINSA-N -1 1 600.756 7.075 1 30 KKEFMM CC(C)=CCC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(=C([O-])c3cccc(O)c3)C(=O)[C@](CC=C(C)C)(C2=O)[C@@]1(C)CCC=C(C)C ZINC000101994975 562812484 /nfs/dbraw/zinc/81/24/84/562812484.db2.gz XTFPCLRYUHLWLA-LYQFBJAVSA-N -1 1 654.932 11.080 1 30 KKEFMM Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNCCCO)C(=O)C(=O)C3C(C)C)C(=CNCCCO)C(=O)C(=O)C2C(C)C ZINC000102237752 562813011 /nfs/dbraw/zinc/81/30/11/562813011.db2.gz IUQOLNRSKATKPJ-MPKYGIEOSA-N -1 1 632.754 5.023 1 30 KKEFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2ccc(C(F)(F)F)cc2)C1=O ZINC000114058350 562827423 /nfs/dbraw/zinc/82/74/23/562827423.db2.gz JAPREEGNPQOVJF-QHCPKHFHSA-N -1 1 614.505 6.596 1 30 KKEFMM CC(C)=CCC/C(C)=C/C[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc(O)c(O)c3)=C([O-])[C@](CC=C(C)C)(C2=O)[C@]1(C)CCC=C(C)C ZINC000150343958 562843168 /nfs/dbraw/zinc/84/31/68/562843168.db2.gz XIKKSUTXFFVDEF-VOWDTJCUSA-N -1 1 670.931 10.785 1 30 in-vivo KKEFMM CCOC(=O)CNC=C1C(=O)C(=O)C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)C(=CNCC(=O)OCC)C(=O)C(=O)C4C(C)C)c([O-])c21 ZINC000150606796 562848000 /nfs/dbraw/zinc/84/80/00/562848000.db2.gz FVKDTNSCJAWSQP-GACBQCINSA-N -1 1 688.774 5.384 1 30 KKEFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2ccc(OC(F)(F)F)cc2)C1=O ZINC000163895762 562849503 /nfs/dbraw/zinc/84/95/03/562849503.db2.gz HEPGLCKANOUBHX-QHCPKHFHSA-N -1 1 630.504 6.476 1 30 KKEFMM CCCCCCCCCCCCCCCCO[P@](=O)([O-])OCCSC(=S)N1CCN(C)CC1 ZINC000299824781 562883387 /nfs/dbraw/zinc/88/33/87/562883387.db2.gz HROMEPOWWLMPKV-UHFFFAOYSA-N -1 1 524.774 6.867 1 30 KKEFMM COc1ccccc1/C=C/C(=O)c1c2c(c(OC)c(C)c1[O-])[C@@]1(C)C(=Cc3c(c(C)nn3-c3ccccc3)[C@@H]1O)O2 ZINC000299840820 562888676 /nfs/dbraw/zinc/88/86/76/562888676.db2.gz WJGAHOJFOAFOSJ-QLIZUCQBSA-N -1 1 550.611 5.846 1 30 KKEFMM Cc1c([N+](=O)[O-])cccc1-n1cc(COc2ccc(/C=C/C(=O)c3cc4c(cc3[O-])OC(C)(C)CC4)cc2)nn1 ZINC000299860668 562892993 /nfs/dbraw/zinc/89/29/93/562892993.db2.gz JOFPPUKKTCSXLK-FMIVXFBMSA-N -1 1 540.576 5.768 1 30 KKEFMM CCCCCCCCn1cc(COc2ccc(/C=C/C(=O)c3ccc4c(c3[O-])CCC(C)(C)O4)cc2)nn1 ZINC000299862155 562893527 /nfs/dbraw/zinc/89/35/27/562893527.db2.gz MNMWKHUBOCFOIY-FOWTUZBSSA-N -1 1 517.670 6.923 1 30 KKEFMM CC1(C)CCc2c([O-])c(C(=O)/C=C/c3ccc(OCc4cn(Cc5ccc([N+](=O)[O-])cc5)nn4)cc3)ccc2O1 ZINC000299865272 562894363 /nfs/dbraw/zinc/89/43/63/562894363.db2.gz TVSLWGUFIZTULH-NTUHNPAUSA-N -1 1 540.576 5.519 1 30 KKEFMM O=C(NCCSCCNC(=O)/C(Cc1ccc(OCc2ccccc2)cc1)=N\O)/C(Cc1ccc(OCc2ccccc2)cc1)=N\[O-] ZINC000299867812 562894911 /nfs/dbraw/zinc/89/49/11/562894911.db2.gz YUMPJINMNPRXMR-LYDIVBJWSA-N -1 1 654.789 5.256 1 30 KKEFMM COc1ccc(Cl)c(SC2=C([O-])C[C@@H](c3c(Cl)ccc(NC4CCOCC4)c3Cl)CC2=O)c1 ZINC000473124753 562899631 /nfs/dbraw/zinc/89/96/31/562899631.db2.gz OYQCIDDMXPYLFN-CYBMUJFWSA-N -1 1 528.885 7.255 1 30 KKEFMM CCCCCC(=O)c1c(O)c([C@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c([O-])c([C@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c1O ZINC000473127008 562899816 /nfs/dbraw/zinc/89/98/16/562899816.db2.gz ABBIAAXTUNVDCU-CLJLJLNGSA-N -1 1 612.804 8.448 1 30 KKEFMM COc1cc([O-])c(C(=O)/C=C/c2ccc(O)cc2)c2c1C[C@H](C/C=C/c1ccc(O)cc1)[C@H](c1ccc(O)cc1)O2 ZINC000473166075 562902987 /nfs/dbraw/zinc/90/29/87/562902987.db2.gz DGDVEYLFTFUZRU-AIYLSAAUSA-N -1 1 550.607 6.810 1 30 KKEFMM O=C(/C=C/c1ccccc1)c1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](C/C=C/c1ccc(O)cc1)C2 ZINC000473166259 562903029 /nfs/dbraw/zinc/90/30/29/562903029.db2.gz FUNYNLQOPXPFIH-QVKXHHLXSA-N -1 1 520.581 6.801 1 30 KKEFMM CCCCCCCOc1cc([O-])c2c(=O)c(OCCCCCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 ZINC000653691246 562906726 /nfs/dbraw/zinc/90/67/26/562906726.db2.gz ORASTLVRCFLNPL-ZLHGTEGGSA-N -1 1 676.803 8.452 1 30 KKEFMM CCOC(=O)c1c(CC)nc(SCc2ccc(C(=O)C=C(O)C(=O)[O-])cc2)nc1-c1ccc(F)cc1 ZINC000653754852 562910872 /nfs/dbraw/zinc/91/08/72/562910872.db2.gz BFXKLGSNEBEOER-BKUYFWCQSA-N -1 1 510.543 5.023 1 30 KKEFMM C=C(C)CC[C@@H](CC[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O)C(=C)C ZINC000100003262 565191009 /nfs/dbraw/zinc/19/10/09/565191009.db2.gz NGFZFGRJVUEQHW-RFUBQEJBSA-N -1 1 616.839 9.305 1 30 biogenic,in-vitro KKEFMM CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCc1cc(OC)c(CC=C(C)CC(=O)C=C(C)C)c([O-])c1C=O ZINC000085646219 571787121 /nfs/dbraw/zinc/78/71/21/571787121.db2.gz SUAXEWQRYKSWIW-JWUQTBJASA-N -1 1 594.833 9.484 1 30 endogenous,in-man KKEFMM N#Cc1ccc(S(=O)(=O)Cc2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000100904953 581101008 /nfs/dbraw/zinc/10/10/08/581101008.db2.gz QSNLPOUOPUCCQP-SANMLTNESA-N -1 1 503.620 5.392 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)Nc2ccc(C)cc2)cc1 ZINC000003959357 561691067 /nfs/dbraw/zinc/69/10/67/561691067.db2.gz DUNOFMOQVKNEML-UHFFFAOYSA-N -1 1 542.723 6.523 1 30 KKEFMM CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)cc1C ZINC000026284690 561779520 /nfs/dbraw/zinc/77/95/20/561779520.db2.gz DZYXNMHXSMLOQR-MHZLTWQESA-N -1 1 549.711 5.431 1 30 KKEFMM CNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)cc1C ZINC000026289239 561780319 /nfs/dbraw/zinc/78/03/19/561780319.db2.gz SNMRYINSKUSKGB-NDEPHWFRSA-N -1 1 563.738 5.677 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)NCCCOc2ccccc2)c(F)c1 ZINC000026291076 561780570 /nfs/dbraw/zinc/78/05/70/561780570.db2.gz WHZCAWQONQHVKL-UHFFFAOYSA-N -1 1 678.827 6.871 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)NCCCOc2ccccc2)c(F)c1 ZINC000026291076 561780572 /nfs/dbraw/zinc/78/05/72/561780572.db2.gz WHZCAWQONQHVKL-UHFFFAOYSA-N -1 1 678.827 6.871 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3nc4ccccc4s3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000026394026 561786339 /nfs/dbraw/zinc/78/63/39/561786339.db2.gz WFEPTTNBOOQKFB-GDLZYMKVSA-N -1 1 525.736 7.231 1 30 KKEFMM CCCCc1nc(SCCCCO)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026403873 561789241 /nfs/dbraw/zinc/78/92/41/561789241.db2.gz XQBUHTSATCLSSG-UHFFFAOYSA-N -1 1 602.779 5.106 1 30 KKEFMM CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026577546 561801660 /nfs/dbraw/zinc/80/16/60/561801660.db2.gz BFZNLNWLXDQTOV-UHFFFAOYSA-N -1 1 578.716 5.364 1 30 KKEFMM CCCCc1nc(SC)c([C@](O)(C(=O)[O-])C(F)(F)F)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCC2CCCCC2)cc1 ZINC000026577482 561801704 /nfs/dbraw/zinc/80/17/04/561801704.db2.gz VXWQAJIHWWDSFU-HKBQPEDESA-N -1 1 696.814 6.270 1 30 KKEFMM CCCCc1nc(SC)c([C@](C)(O)C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000026577598 561801942 /nfs/dbraw/zinc/80/19/42/561801942.db2.gz AJAKYPNJLRSACU-PMERELPUSA-N -1 1 616.806 5.036 1 30 KKEFMM CCCCc1nc(SC)c([C@](C)(O)C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000026577598 561801944 /nfs/dbraw/zinc/80/19/44/561801944.db2.gz AJAKYPNJLRSACU-PMERELPUSA-N -1 1 616.806 5.036 1 30 KKEFMM C=C[C@](O)(C(=O)[O-])c1c(SC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026578643 561803659 /nfs/dbraw/zinc/80/36/59/561803659.db2.gz SMIIEHWYLWAFLM-JGCGQSQUSA-N -1 1 634.780 5.124 1 30 KKEFMM CCCc1nc(SC)c([C@@](O)(C(=O)[O-])C(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026579269 561804502 /nfs/dbraw/zinc/80/45/02/561804502.db2.gz QFTCERSOCVIPAO-MGBGTMOVSA-N -1 1 650.823 5.594 1 30 KKEFMM Cc1cc(SC2=C([O-])O[C@@](CCc3ccccc3)(c3ccc(OCCO)cc3)CC2=O)c(C(C)(C)C)cc1O ZINC000027198609 561844678 /nfs/dbraw/zinc/84/46/78/561844678.db2.gz CLDDSJAXFAKHGF-JGCGQSQUSA-N -1 1 548.701 6.706 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(N)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1CO ZINC000027199321 561844787 /nfs/dbraw/zinc/84/47/87/561844787.db2.gz CZKHEFSWANSKGH-WJOKGBTCSA-N -1 1 523.739 7.128 1 30 KKEFMM COCc1cc(C(C)(C)C)c(SC2=C([O-])C[C@](CCc3ccccc3)(c3ccc(OCCO)cc3)OC2=O)cc1C ZINC000027199498 561844908 /nfs/dbraw/zinc/84/49/08/561844908.db2.gz DHLUEFRTRSFHCH-UUWRZZSWSA-N -1 1 576.755 7.147 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(c3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1CO ZINC000027199492 561844911 /nfs/dbraw/zinc/84/49/11/561844911.db2.gz ZWKBBHQQBHFXNL-HKBQPEDESA-N -1 1 534.674 6.533 1 30 KKEFMM COc1cc(C(C)(C)C)c(SC2=C([O-])C[C@@](CCc3ccccc3)(c3ccccc3)OC2=O)cc1C ZINC000027200478 561845089 /nfs/dbraw/zinc/84/50/89/561845089.db2.gz BWZOJLJNKMPFDX-HKBQPEDESA-N -1 1 502.676 7.638 1 30 KKEFMM Cc1cc(SC2=C([O-])O[C@](CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1 ZINC000027981412 561891671 /nfs/dbraw/zinc/89/16/71/561891671.db2.gz ROPVCKYKOODEDR-UMSFTDKQSA-N -1 1 634.820 7.350 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)CCCC)cc3c2=O)cc1 ZINC000027996794 561893939 /nfs/dbraw/zinc/89/39/39/561893939.db2.gz ANLRWKBJZGWBER-UHFFFAOYSA-N -1 1 632.783 6.612 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)CCCC)cc3c2=O)cc1 ZINC000027996794 561893940 /nfs/dbraw/zinc/89/39/40/561893940.db2.gz ANLRWKBJZGWBER-UHFFFAOYSA-N -1 1 632.783 6.612 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000029311338 562012131 /nfs/dbraw/zinc/01/21/31/562012131.db2.gz ZCHZSUAVVGAYEY-UUWRZZSWSA-N -1 1 641.752 9.105 1 30 KKEFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4nc(-c5cccc(C#N)c5)co4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802372 562041851 /nfs/dbraw/zinc/04/18/51/562041851.db2.gz BRQJYFLUVAGTOK-UHFFFAOYSA-N -1 1 552.543 5.423 1 30 KKEFMM COCC[C@@]1(Oc2ccc(Oc3ccc(-c4nc(-c5cccc(C#N)c5)co4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802383 562041869 /nfs/dbraw/zinc/04/18/69/562041869.db2.gz JFTXMXVXCKLYHG-UHFFFAOYSA-N -1 1 538.516 5.033 1 30 KKEFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5C#N)co4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802379 562041923 /nfs/dbraw/zinc/04/19/23/562041923.db2.gz PZJOQCRQBQNZOO-UHFFFAOYSA-N -1 1 552.543 5.423 1 30 KKEFMM C[C@H](O)c1c[n+]([O-])ccc1C[C@H](c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1 ZINC000036268735 562052780 /nfs/dbraw/zinc/05/27/80/562052780.db2.gz YYRKCTWXRHKWET-SCLBCKFNSA-N -1 1 617.436 6.263 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1ccnc1 ZINC000038155905 562068124 /nfs/dbraw/zinc/06/81/24/562068124.db2.gz UDAZJLRLVLQJFQ-WJOKGBTCSA-N -1 1 598.787 6.692 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(C)(=O)=O ZINC000038155901 562068135 /nfs/dbraw/zinc/06/81/35/562068135.db2.gz JJZAAPLCXLNMHS-MUUNZHRXSA-N -1 1 548.723 6.173 1 30 KKEFMM Cc1oc(-c2cccc(Cl)c2)nc1CN(CC(F)(F)F)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000038149638 562065984 /nfs/dbraw/zinc/06/59/84/562065984.db2.gz XETFRQSXUSJFTQ-UHFFFAOYSA-N -1 1 546.817 7.185 1 30 KKEFMM CCCCCC(CCCCC)[C@H]1CC#C[C@H](c2ccccc2)c2cc(O)c(OC)cc2CCC([O-])=C(O)C1=O ZINC000085631619 560067709 /nfs/dbraw/zinc/06/77/09/560067709.db2.gz LCQYSJSXWRJOCX-QPFJYYDMSA-N -1 1 532.721 6.765 1 30 biogenic,in-vitro KKEFMM CCCCCC[C@@H]1CC#C[C@H](c2ccccc2CCC(C)C)c2cc(O)c(OC)cc2CCC([O-])=CC1=O ZINC000085631622 560067813 /nfs/dbraw/zinc/06/78/13/560067813.db2.gz IYZJEJKHJKLUFJ-PDDLMNHVSA-N -1 1 516.722 7.576 1 30 biogenic,in-vitro KKEFMM CCOC(C)(C)CCc1cc(/C=C/C(=O)c2ccc3c(c2[O-])CCC(C)(C)O3)cc2c1OC(C)(C)CC2 ZINC000059587281 560082815 /nfs/dbraw/zinc/08/28/15/560082815.db2.gz PMAOQTKMMBMWDG-PKNBQFBNSA-N -1 1 506.683 7.243 1 30 biogenic,in-vitro KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(=O)[N-]S(=O)(=O)c4ccc(F)cc4)CC3)cc1C)C2 ZINC000043199975 562646835 /nfs/dbraw/zinc/64/68/35/562646835.db2.gz INHMDKGABSBKNR-UHFFFAOYSA-N -1 1 631.726 6.213 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC([O-])=NS(=O)(=O)c4ccc(F)cc4)CC3)cc1C)C2 ZINC000043199975 562646836 /nfs/dbraw/zinc/64/68/36/562646836.db2.gz INHMDKGABSBKNR-UHFFFAOYSA-N -1 1 631.726 6.213 1 30 KKEFMM Cc1cncc(C)c1C[C@H](c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OCF)c(OC(F)F)c1 ZINC000043242242 562647172 /nfs/dbraw/zinc/64/71/72/562647172.db2.gz IMHVRRDEBBVGII-HXUWFJFHSA-N -1 1 567.448 7.292 1 30 KKEFMM CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC[P@](=O)([O-])O)Cc1ccc(OCc2ccccn2)cc1 ZINC000043462953 562648611 /nfs/dbraw/zinc/64/86/11/562648611.db2.gz SDEQRSUOUZJCLW-KKUMVYOXSA-N -1 1 600.781 8.293 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCC2CCCCC2)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000043562146 562649779 /nfs/dbraw/zinc/64/97/79/562649779.db2.gz BLVJISWLSIPUIP-ZWXJPIIXSA-N -1 1 595.802 7.693 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)C(=O)C[P@](=O)([O-])O ZINC000043569592 562649857 /nfs/dbraw/zinc/64/98/57/562649857.db2.gz DUJHUDHCQPZAKP-PMERELPUSA-N -1 1 588.726 6.916 1 30 KKEFMM CC(C)C1=N[C@@H]([N-]C(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)N(CC(F)(F)F)c2ccccc21 ZINC000043649913 562650641 /nfs/dbraw/zinc/65/06/41/562650641.db2.gz IDOIWTMPMNKHOW-HXUWFJFHSA-N -1 1 553.425 5.763 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)[N-]c2cccc3ccccc32)c1 ZINC000043888106 562651096 /nfs/dbraw/zinc/65/10/96/562651096.db2.gz APGHOEFPPLDZGQ-UHFFFAOYSA-N -1 1 607.861 8.567 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ccccn2)cc1)C(=O)C[P@](=O)([O-])O ZINC000044093519 562652281 /nfs/dbraw/zinc/65/22/81/562652281.db2.gz DUJHUDHCQPZAKP-SSEXGKCCSA-N -1 1 588.726 6.916 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])O[C@@H]1CC[NH2+][C@H]1C(=O)[O-] ZINC000049679503 562668870 /nfs/dbraw/zinc/66/88/70/562668870.db2.gz BJGWQUFKYUBTNV-VDKIKQQVSA-N -1 1 551.658 5.101 1 30 KKEFMM [O-]C(c1ccc2c3nc(-c4c(F)cccc4Cl)[nH]c3c3ccc(Br)cc3c2c1)(C(F)(F)F)C(F)(F)F ZINC000049745427 562673845 /nfs/dbraw/zinc/67/38/45/562673845.db2.gz IKPRIIGXZJXYGU-UHFFFAOYSA-N -1 1 591.708 8.404 1 30 KKEFMM O=C([O-])C[C@@H]1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000049746587 562674511 /nfs/dbraw/zinc/67/45/11/562674511.db2.gz PQIDERMUNFVUOD-QOFFVNHYSA-N -1 1 590.486 8.155 1 30 KKEFMM CCCCCCCCC(=O)OC[C@H]1Oc2ccc([C@H]3Oc4cc([O-])cc(O)c4C(=O)[C@@H]3O)cc2O[C@H]1c1ccc(O)c(OC)c1 ZINC000049778111 562680939 /nfs/dbraw/zinc/68/09/39/562680939.db2.gz CFXIPAFCWHBLSE-XZLGBSMGSA-N -1 1 622.667 5.664 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1ccccc1C(=O)OC)C2=O ZINC000049785240 562683972 /nfs/dbraw/zinc/68/39/72/562683972.db2.gz WSCWPDFPLKDXHU-UHFFFAOYSA-N -1 1 537.701 7.441 1 30 KKEFMM C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(C/C=C/C([O-])(C(F)(F)F)C(F)(F)F)CC4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1F ZINC000049878689 562690729 /nfs/dbraw/zinc/69/07/29/562690729.db2.gz HGQBMSKVCLWAKS-RCZPXKEVSA-N -1 1 534.556 7.607 1 30 KKEFMM Cc1cc2c(sc(C(=O)N(C)C)c2-c2ccc(CCNC(=O)[N-]S(=O)(=O)c3ccccc3Cl)cc2)c(C)c1 ZINC000066100717 562711273 /nfs/dbraw/zinc/71/12/73/562711273.db2.gz BQLWDKQVDJDCRB-UHFFFAOYSA-N -1 1 570.136 5.975 1 30 KKEFMM Cc1cc2c(sc(C(=O)N(C)C)c2-c2ccc(CCNC([O-])=NS(=O)(=O)c3ccccc3Cl)cc2)c(C)c1 ZINC000066100717 562711274 /nfs/dbraw/zinc/71/12/74/562711274.db2.gz BQLWDKQVDJDCRB-UHFFFAOYSA-N -1 1 570.136 5.975 1 30 KKEFMM Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1 ZINC000070454659 562716380 /nfs/dbraw/zinc/71/63/80/562716380.db2.gz ROPVCKYKOODEDR-UUWRZZSWSA-N -1 1 634.820 7.350 1 30 KKEFMM Cc1ccc(CN2C/C(=C\c3ccc([O-])c(Br)c3)C(=O)/C(=C/c3ccc(O)c(Br)c3)C2)cc1 ZINC000072108847 562721517 /nfs/dbraw/zinc/72/15/17/562721517.db2.gz DWKCVBQMENGKRS-OIEABDAFSA-N -1 1 569.293 6.483 1 30 KKEFMM O=C1/C(=C/c2ccc([O-])c(Br)c2)CN(Cc2cccc(Cl)c2)C/C1=C\c1ccc(O)c(Br)c1 ZINC000072109668 562721589 /nfs/dbraw/zinc/72/15/89/562721589.db2.gz SGFUCORRJXWOBJ-PQEHHWQQSA-N -1 1 589.711 6.828 1 30 KKEFMM COc1ccccc1CN1C/C(=C\c2ccc([O-])c(Br)c2)C(=O)/C(=C/c2ccc(O)c(Br)c2)C1 ZINC000072110818 562721854 /nfs/dbraw/zinc/72/18/54/562721854.db2.gz OTLYIWDRXGFBLR-CLVAPQHMSA-N -1 1 585.292 6.183 1 30 KKEFMM CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCc1nn[n-]n1 ZINC000084619471 562745257 /nfs/dbraw/zinc/74/52/57/562745257.db2.gz GWPJCNACWLRZCK-AEFFLSMTSA-N -1 1 693.535 5.291 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2cnc3cccnc32)c1 ZINC000084732331 562751776 /nfs/dbraw/zinc/75/17/76/562751776.db2.gz CDFBTYJPFDKVCJ-UHFFFAOYSA-N -1 1 526.684 5.826 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(CC(F)(F)F)C(=O)C2CC2)c1 ZINC000084742228 562752256 /nfs/dbraw/zinc/75/22/56/562752256.db2.gz XOUXFBRMYVBXIQ-UHFFFAOYSA-N -1 1 574.687 6.334 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(N(Cc4ccccc4)C(=O)c4cccs4)cc3c2=O)cc1 ZINC000095540784 562755995 /nfs/dbraw/zinc/75/59/95/562755995.db2.gz LVCBQIHAAFZRFY-UHFFFAOYSA-N -1 1 811.064 9.652 1 30 KKEFMM CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)[N-]c3ncc(F)cc3F)cc2C#N)cc1 ZINC000095584210 562773204 /nfs/dbraw/zinc/77/32/04/562773204.db2.gz DAKRPNXVOWIWMR-UHFFFAOYSA-N -1 1 549.481 5.727 1 30 KKEFMM CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2cc(C(=O)/C=C/c3cccnc3)c([O-])cc2O1 ZINC000095588679 562774709 /nfs/dbraw/zinc/77/47/09/562774709.db2.gz OAYPVATYQVLMHB-CAHCYXQUSA-N -1 1 519.770 9.206 1 30 KKEFMM CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)[N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccc1OC(C)C ZINC000096284590 562795210 /nfs/dbraw/zinc/79/52/10/562795210.db2.gz QRBRQCGLKZWLJF-MUUNZHRXSA-N -1 1 597.715 5.323 1 30 KKEFMM N#Cc1c2ccc(C3CC3)cc2n(C2CCC2)c1-c1ccc(S(=O)(=O)[N-]C2(C(F)(F)F)CC2)cn1 ZINC000096907035 562798985 /nfs/dbraw/zinc/79/89/85/562798985.db2.gz UTPGPBWMJBFYQE-UHFFFAOYSA-N -1 1 500.546 5.551 1 30 KKEFMM C=CC(C)(C)c1c(C2=C([O-])C(=O)C(c3cn(C)c4c3cccc4CC=C(C)C)C(=O)C2=O)c2ccccc2n1C ZINC000100766095 562807821 /nfs/dbraw/zinc/80/78/21/562807821.db2.gz GYRXDZLSDOEXJX-UHFFFAOYSA-N -1 1 534.656 7.033 1 30 KKEFMM N#Cc1ccc(S(=O)(=O)Nc2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000100815708 562808057 /nfs/dbraw/zinc/80/80/57/562808057.db2.gz MKFMCZXWZFBAFX-RUZDIDTESA-N -1 1 504.608 5.219 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1N ZINC000100830322 562808172 /nfs/dbraw/zinc/80/81/72/562808172.db2.gz FXUHPUWADIBFSH-SSEXGKCCSA-N -1 1 509.712 7.341 1 30 KKEFMM CCCC1(CCc2ccccc2)OC(=O)C([C@H](CC)c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)C(=O)O1 ZINC000100840420 562808195 /nfs/dbraw/zinc/80/81/95/562808195.db2.gz LLRUCAGEOIYJHP-DLFZDVPBSA-N -1 1 560.672 6.325 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@](CCCC(=O)N2CCSCC2)(c2ccccc2)OC1=O ZINC000100971842 562808580 /nfs/dbraw/zinc/80/85/80/562808580.db2.gz LVLRGCLCYBMGJG-MUUNZHRXSA-N -1 1 511.709 6.260 1 30 KKEFMM CCCCCCc1cc2c(cc1O)CC(=O)C([C@@H](c1ccccc1)[C@@H]1COc3cc(O)c(CCCCCC)c(O)c3C1)=C2[O-] ZINC000101001483 562808608 /nfs/dbraw/zinc/80/86/08/562808608.db2.gz HHOIKYGTSZDCLN-UXCMTWRGSA-N -1 1 598.780 8.478 1 30 KKEFMM CCCCCCc1cc2c(cc1[O-])CC(=O)C([C@@H](c1ccccc1)[C@@H]1COc3cc(O)c(CCCCCC)c(O)c3C1)C2=O ZINC000101001483 562808609 /nfs/dbraw/zinc/80/86/09/562808609.db2.gz HHOIKYGTSZDCLN-UXCMTWRGSA-N -1 1 598.780 8.478 1 30 KKEFMM Cc1cc(C)cc(Cc2c(C(C)C)c(=O)[nH]c(=O)n2COCc2ccc(Cc3cccc(C(=O)C=C(O)C(=O)[O-])c3)cc2)c1 ZINC000102078604 562812690 /nfs/dbraw/zinc/81/26/90/562812690.db2.gz ZQOGAEJQXMTSMS-MNBJERMJSA-N -1 1 596.680 5.342 1 30 KKEFMM C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](C[C@H](O)C(C)(C)O)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O ZINC000102154361 562812750 /nfs/dbraw/zinc/81/27/50/562812750.db2.gz HVKHAMACCIIGAM-PJJKSNAWSA-N -1 1 636.826 7.080 1 30 KKEFMM CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(=C([O-])c3ccc(OC(=O)OC(C)(C)C)c(O)c3)C(=O)[C@]1(CC=C(C)C)C2=O ZINC000150624938 562848909 /nfs/dbraw/zinc/84/89/09/562848909.db2.gz RXJYHGYAYQLLIF-IZFDFDQMSA-N -1 1 702.929 10.667 1 30 KKEFMM CCCCCCCCCCCCCCCCO[P@](=O)([O-])OCCSC(=S)N1CCCCC1 ZINC000299824953 562883442 /nfs/dbraw/zinc/88/34/42/562883442.db2.gz JFAGQXANTIHCPW-UHFFFAOYSA-N -1 1 509.759 8.105 1 30 KKEFMM COc1ccc(/C=C/C(=O)c2c3c(c(OC)c(C)c2[O-])[C@]2(C)C(=Cc4c(c(C)nn4-c4ccccc4)[C@H]2O)O3)c(OC)c1 ZINC000299837675 562887565 /nfs/dbraw/zinc/88/75/65/562887565.db2.gz PCAARVIZFNPQFP-VEJRWWHGSA-N -1 1 580.637 5.855 1 30 KKEFMM COc1cccc(/C=C/C(=O)c2c3c(c(OC)c(C)c2[O-])[C@]2(C)C(=Cc4c(c(C)nn4-c4ccccc4)[C@H]2O)O3)c1OC ZINC000299839556 562888229 /nfs/dbraw/zinc/88/82/29/562888229.db2.gz SMTATLPOXRSXSH-PDTGVTNESA-N -1 1 580.637 5.855 1 30 KKEFMM CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000473114399 562898956 /nfs/dbraw/zinc/89/89/56/562898956.db2.gz NMRVFRYIFBTSLX-UHFFFAOYSA-N -1 1 738.726 6.788 1 30 KKEFMM CC(C)=CCC1(CC=C(C)C)C(=O)C(=C([O-])C(C)C)C(=O)[C@@]2(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(O)C2)C1=O ZINC000473135016 562900605 /nfs/dbraw/zinc/90/06/05/562900605.db2.gz KQTPSADZOFBZMJ-QAYKPRTCSA-N -1 1 500.676 5.183 1 30 KKEFMM CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C([O-])[C@@]2(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(O)C2)C1=O ZINC000473135016 562900606 /nfs/dbraw/zinc/90/06/06/562900606.db2.gz KQTPSADZOFBZMJ-QAYKPRTCSA-N -1 1 500.676 5.183 1 30 KKEFMM N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)c(Cl)c3)n2)c(C#N)c1-c1ccc([O-])cc1 ZINC000473136900 562901133 /nfs/dbraw/zinc/90/11/33/562901133.db2.gz UWZHITOOFCYNKZ-UHFFFAOYSA-N -1 1 510.431 6.502 1 30 KKEFMM COCCOCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3[O-])C(=CNCCOCCOCCOC)C(=O)C(=O)C4C(C)C)c(O)c12 ZINC000473243898 562904801 /nfs/dbraw/zinc/90/48/01/562904801.db2.gz FFJWWYMAMXKLKF-CNPONWOASA-N -1 1 764.913 6.493 1 30 KKEFMM C=CCNC=C1C(=O)C(=O)C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)C(=CNCC=C)C(=O)C(=O)C4C(C)C)c([O-])c21 ZINC000473244363 562904842 /nfs/dbraw/zinc/90/48/42/562904842.db2.gz JISCEONTWORJHR-MPKYGIEOSA-N -1 1 596.724 6.630 1 30 KKEFMM CCCCCCCOc1cc([O-])c2c(=O)c(OCCCCCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 ZINC000653691243 562906761 /nfs/dbraw/zinc/90/67/61/562906761.db2.gz ORASTLVRCFLNPL-BLPFIKBVSA-N -1 1 676.803 8.452 1 30 KKEFMM C=C(C)[C@@H](/C=C/C(C)C)C[C@]12C[C@@H](/C=C\C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O ZINC000653719648 562908697 /nfs/dbraw/zinc/90/86/97/562908697.db2.gz VKPJJVWRZUAEMI-SBKXAVDDSA-N -1 1 602.812 8.626 1 30 KKEFMM CC(C)=CCC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc(O)c(OC(C)=O)c3)=C([O-])[C@](CC=C(C)C)(C2=O)[C@@]1(C)CCC=C(C)C ZINC000653823809 562914333 /nfs/dbraw/zinc/91/43/33/562914333.db2.gz CXBPBINMYRGVFQ-QBTIWVAPSA-N -1 1 712.968 11.005 1 30 KKEFMM CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(OC(C)=O)c3)=C2[O-])[C@@]1(C)CCC=C(C)C ZINC000653823809 562914334 /nfs/dbraw/zinc/91/43/34/562914334.db2.gz CXBPBINMYRGVFQ-QBTIWVAPSA-N -1 1 712.968 11.005 1 30 KKEFMM CCC[C@H](CO)[C@@H]1C[C@@H](C2(c3ccnc(N)c3)CCCC2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC([O-])=C(O)C(=O)[C@H]2C1 ZINC000085631368 565163557 /nfs/dbraw/zinc/16/35/57/565163557.db2.gz ZRIDRQUJSWGOBR-VOIVMVBMSA-N -1 1 692.897 6.528 1 30 biogenic,in-vitro KKEFMM CC(C)=CC[C@@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc([O-])c(O)c4)=C2OC1(C)C)C3=O ZINC000100771783 571814450 /nfs/dbraw/zinc/81/44/50/571814450.db2.gz KXTNVBQRLRYVCO-SXWQGSMXSA-N -1 1 602.812 8.589 1 30 endogenous,in-man KKEFMM CO[C@H](C)[C@@H]1C[C@H](C)[C@H]([C@H](C)/C=C\[C@@H]2CC[C@H](C)[C@H](/C(=C/[C@@H]3CCC[C@H](C)[C@H]3[C@@H](C)C([O-])=C3C(=O)COC3=O)CO)O2)O1 ZINC000261499228 571863795 /nfs/dbraw/zinc/86/37/95/571863795.db2.gz XZJAKURZQBNKKX-HRESCAAXSA-N -1 1 602.809 5.736 1 30 endogenous,in-man KKEFMM CO[C@H](C)[C@@H]1C[C@H](C)[C@H]([C@H](C)/C=C\[C@@H]2CC[C@H](C)[C@H](/C(=C/[C@@H]3CCC[C@H](C)[C@@H]3[C@H](C)C([O-])=C3C(=O)COC3=O)CO)O2)O1 ZINC000261499230 574413042 /nfs/dbraw/zinc/41/30/42/574413042.db2.gz XZJAKURZQBNKKX-VCSNYYSRSA-N -1 1 602.809 5.736 1 30 endogenous,in-man KKEFMM CCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)[O-] ZINC000219947775 717161430 /nfs/dbraw/zinc/16/14/30/717161430.db2.gz GWFNYULHWQKAID-HHHXNRCGSA-O -1 1 596.763 6.491 1 30 in-vitro KKEFMM CC(C)=CCC[C@@]1(C)C=Cc2c([O-])c(CC3C(=O)C(C(=O)C(C)C)=CC(C)(C)C3=O)c(O)c(C(=O)C(C)C)c2O1 ZINC000100003052 291910650 /nfs/dbraw/zinc/91/06/50/291910650.db2.gz BXEACMUOROMLDH-XIFFEERXSA-N -1 1 550.692 6.962 1 30 biogenic,in-vitro KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2C(=O)c2ccccc2)c(F)c1 ZINC000003939361 561688999 /nfs/dbraw/zinc/68/89/99/561688999.db2.gz QLMPKYMPDFHNLL-UHFFFAOYSA-N -1 1 739.866 8.260 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2C(=O)c2ccccc2)c(F)c1 ZINC000003939361 561689000 /nfs/dbraw/zinc/68/90/00/561689000.db2.gz QLMPKYMPDFHNLL-UHFFFAOYSA-N -1 1 739.866 8.260 1 30 KKEFMM COC(=O)c1c(C(F)(F)F)[n-]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O ZINC000003952455 561690564 /nfs/dbraw/zinc/69/05/64/561690564.db2.gz KTLVLCQCJZMUEX-MKTHODDLSA-N -1 1 613.552 5.529 1 30 KKEFMM C=C(C)[C@H]1Cc2c([O-])c3c(=O)c4c(c(CC=C(C)C)c-3oc2-c2c(O)cc(O)c(O)c21)OC(C)(C)C=C4 ZINC000013373233 561711723 /nfs/dbraw/zinc/71/17/23/561711723.db2.gz IGNKZOMBJGAKHN-QGZVFWFLSA-N -1 1 502.563 6.191 1 30 endogenous,in-man KKEFMM COC(=O)c1c(C(F)(F)F)[n-]c2c1[C@]13C[C@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6o5)ccc4[nH]1)C3=CC2=O ZINC000014300254 561739568 /nfs/dbraw/zinc/73/95/68/561739568.db2.gz BTYZFVBFAUFOHD-AZYRPFHASA-N -1 1 614.536 5.794 1 30 KKEFMM C=C(C[C@]1(C(=O)OC)C[C@@]2(CC=C(C)C)C(=O)C(=C([O-])CC(C)C)C(=O)[C@@](CC=C(C)C)(C1)C2=O)C(=O)OC ZINC000017654185 561757230 /nfs/dbraw/zinc/75/72/30/561757230.db2.gz CDUFKBGJVYWEDI-OLUZHXLYSA-N -1 1 542.669 5.323 1 30 KKEFMM C=C(C[C@@]1(C(=O)OC)C[C@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C([O-])[C@](CC=C(C)C)(C1)C2=O)C(=O)OC ZINC000017654185 561757232 /nfs/dbraw/zinc/75/72/32/561757232.db2.gz CDUFKBGJVYWEDI-OLUZHXLYSA-N -1 1 542.669 5.323 1 30 KKEFMM CC(C)(C)c1cc2c(cc1SC1=C([O-])C[C@@](CCc3ccccc3)(c3ccccc3)OC1=O)CCCC2 ZINC000026163161 561768794 /nfs/dbraw/zinc/76/87/94/561768794.db2.gz NZSPSKSSDIYXOC-XIFFEERXSA-N -1 1 512.715 8.200 1 30 KKEFMM CCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2-c2cncnc2)c(F)c1 ZINC000026290214 561780500 /nfs/dbraw/zinc/78/05/00/561780500.db2.gz FVRHDLWUNGFIOI-UHFFFAOYSA-N -1 1 699.805 7.096 1 30 KKEFMM CCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2-c2cncnc2)c(F)c1 ZINC000026290214 561780503 /nfs/dbraw/zinc/78/05/03/561780503.db2.gz FVRHDLWUNGFIOI-UHFFFAOYSA-N -1 1 699.805 7.096 1 30 KKEFMM CCCCc1nc(Sc2cccs2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026470474 561790427 /nfs/dbraw/zinc/79/04/27/561790427.db2.gz MQSFWPYTBIRINV-UHFFFAOYSA-N -1 1 612.799 6.454 1 30 KKEFMM CCCCc1nc(SC)c([C@@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026577485 561801652 /nfs/dbraw/zinc/80/16/52/561801652.db2.gz RQNPAXNBHPAQKT-JGCGQSQUSA-N -1 1 636.796 5.348 1 30 KKEFMM CCCc1nc(SC)c(C(C)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026577916 561802536 /nfs/dbraw/zinc/80/25/36/561802536.db2.gz WRVXFOMNFITHLZ-UHFFFAOYSA-N -1 1 576.744 5.868 1 30 KKEFMM CCCc1nc(SC)c(C(C)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026577916 561802537 /nfs/dbraw/zinc/80/25/37/561802537.db2.gz WRVXFOMNFITHLZ-UHFFFAOYSA-N -1 1 576.744 5.868 1 30 KKEFMM CCCCCC[C@@](O)(C(=O)[O-])c1c(SC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026579523 561804840 /nfs/dbraw/zinc/80/48/40/561804840.db2.gz BMYFJXHJGSAHDW-BHVANESWSA-N -1 1 692.904 6.908 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1CO ZINC000027193217 561843837 /nfs/dbraw/zinc/84/38/37/561843837.db2.gz XUNSXWGMJYWJIT-HKBQPEDESA-N -1 1 518.675 6.827 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(c3ccc(OCCO)cc3)OC2=O)c(C(C)(C)C)cc1CO ZINC000027201183 561845234 /nfs/dbraw/zinc/84/52/34/561845234.db2.gz MMZRAXYZGIRUHN-XIFFEERXSA-N -1 1 562.728 6.493 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@](CCCCC(=O)Nc2ccccc2)(c2ccccc2)OC1=O ZINC000027844881 561885419 /nfs/dbraw/zinc/88/54/19/561885419.db2.gz RVWFZTPTDHNANC-WJOKGBTCSA-N -1 1 515.675 7.713 1 30 KKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCCC(=O)NCc2ccccc2)(c2ccccc2)OC1=O ZINC000027858613 561886702 /nfs/dbraw/zinc/88/67/02/561886702.db2.gz WCUZYOHUBNCBOL-YTTGMZPUSA-N -1 1 529.702 7.391 1 30 KKEFMM CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NC(C)C)cc1 ZINC000027887638 561889552 /nfs/dbraw/zinc/88/95/52/561889552.db2.gz ZWPCPODNNIPOQC-UHFFFAOYSA-N -1 1 574.747 6.179 1 30 KKEFMM CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NC(C)C)cc1 ZINC000027887638 561889554 /nfs/dbraw/zinc/88/95/54/561889554.db2.gz ZWPCPODNNIPOQC-UHFFFAOYSA-N -1 1 574.747 6.179 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1 ZINC000027980017 561891620 /nfs/dbraw/zinc/89/16/20/561891620.db2.gz ABFMQEXOLPYCOH-UUWRZZSWSA-N -1 1 635.804 7.474 1 30 KKEFMM CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)NC(C)C)cc3c2=O)cc1 ZINC000027981162 561891685 /nfs/dbraw/zinc/89/16/85/561891685.db2.gz MKOMZJIZGBFZFY-UHFFFAOYSA-N -1 1 647.798 6.404 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)NC(C)C)cc3c2=O)cc1 ZINC000027981162 561891687 /nfs/dbraw/zinc/89/16/87/561891687.db2.gz MKOMZJIZGBFZFY-UHFFFAOYSA-N -1 1 647.798 6.404 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1 ZINC000027997316 561894016 /nfs/dbraw/zinc/89/40/16/561894016.db2.gz ZWSZYBSRJUPEBM-HKBQPEDESA-N -1 1 582.740 6.966 1 30 KKEFMM COc1cc(C(C)(C)C)c(OC(=O)[N-]S(=O)(=O)NCC(c2ccccc2)c2ccccc2)c(C(C)(C)C)c1 ZINC000028253581 561911329 /nfs/dbraw/zinc/91/13/29/561911329.db2.gz KXDKQOCYNHUFRM-UHFFFAOYSA-N -1 1 538.710 6.250 1 30 KKEFMM CCC[NH+]1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[n-]3)c2[O-])CC1 ZINC000028821592 561966450 /nfs/dbraw/zinc/96/64/50/561966450.db2.gz IJBUJUGLLLXHLL-UHFFFAOYSA-N -1 1 621.487 7.104 1 30 KKEFMM O=C([N-]S(=O)(=O)c1ccccc1)NCCc1c2cc(Br)ccc2[nH]c1-c1ccc(F)cc1 ZINC000029041490 561991176 /nfs/dbraw/zinc/99/11/76/561991176.db2.gz LHYCSAHLAIJJOV-UHFFFAOYSA-N -1 1 516.392 5.172 1 30 KKEFMM O=S(=O)(N=C([O-])NCCc1c2cc(Br)ccc2[nH]c1-c1ccc(F)cc1)c1ccccc1 ZINC000029041490 561991178 /nfs/dbraw/zinc/99/11/78/561991178.db2.gz LHYCSAHLAIJJOV-UHFFFAOYSA-N -1 1 516.392 5.172 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)c4cccs4)cc3c2=O)cc1 ZINC000029331673 562013919 /nfs/dbraw/zinc/01/39/19/562013919.db2.gz FMLPHTMNHWCUHR-UHFFFAOYSA-N -1 1 720.939 8.058 1 30 KKEFMM CCCCCCCCCCCCCCCCCCOC(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000036349724 562057959 /nfs/dbraw/zinc/05/79/59/562057959.db2.gz VVCUUVGFSHXLFL-UHFFFAOYSA-N -1 1 517.795 10.420 1 30 KKEFMM CCC[C@]1(CCc2ccc(O)cc2)CC([O-])=C(Sc2cc(C)c(OS(=O)(=O)Cn3ccnc3)cc2C(C)(C)C)C(=O)O1 ZINC000038155903 562068040 /nfs/dbraw/zinc/06/80/40/562068040.db2.gz GNVVNACOYGNAQL-HKBQPEDESA-N -1 1 614.786 6.541 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NC(=O)c1ccncc1 ZINC000038146875 562065474 /nfs/dbraw/zinc/06/54/74/562065474.db2.gz JEYJUDAJGQPQGH-XIFFEERXSA-N -1 1 574.743 7.482 1 30 KKEFMM Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NC(=O)c1ccccn1 ZINC000038146871 562065481 /nfs/dbraw/zinc/06/54/81/562065481.db2.gz FOUHEJAAKYFIAE-XIFFEERXSA-N -1 1 574.743 7.482 1 30 KKEFMM Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1ccnc1 ZINC000038155930 562068263 /nfs/dbraw/zinc/06/82/63/562068263.db2.gz JUHVKHSKMQWQKM-WJOKGBTCSA-N -1 1 613.802 6.274 1 30 KKEFMM Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN(CC(F)(F)F)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000038149635 562066020 /nfs/dbraw/zinc/06/60/20/562066020.db2.gz QOUARJFUWURIGY-UHFFFAOYSA-N -1 1 580.369 7.550 1 30 KKEFMM COCCOCOc1cc(O)c(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)cc1C12CC3CC(CC(C3)C1)C2 ZINC000040392355 562073655 /nfs/dbraw/zinc/07/36/55/562073655.db2.gz DXBMIGPGLOZSAP-QPJJXVBHSA-N -1 1 506.595 5.454 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N2CCCCC2)cc1 ZINC000040934400 562084819 /nfs/dbraw/zinc/08/48/19/562084819.db2.gz PQLJODPWSGTUJB-UHFFFAOYSA-N -1 1 506.690 5.659 1 30 KKEFMM CC(C)=CCc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](CC=C(C)C)(C3=O)[C@@]14O2 ZINC000095910428 560058767 /nfs/dbraw/zinc/05/87/67/560058767.db2.gz RSEDLTQQPIAJFA-MVCZHFERSA-N -1 1 532.677 6.478 1 30 biogenic,in-vitro KKEFMM CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@@]1(O)C[C@@H](Cc2ccnc(N)c2)C2(CCCC2)C1 ZINC000085492696 560075221 /nfs/dbraw/zinc/07/52/21/560075221.db2.gz JQRMUZDLHLIDPB-OQTLJYCLSA-N -1 1 574.847 6.812 1 30 biogenic,in-vitro KKEFMM CCCCCCCCCCCCCC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)[N-]c2cccc(C)c2C)c1 ZINC000043381914 562648133 /nfs/dbraw/zinc/64/81/33/562648133.db2.gz JHPOSSUYCYNXQA-UHFFFAOYSA-N -1 1 557.801 7.250 1 30 KKEFMM CCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000043569580 562649825 /nfs/dbraw/zinc/64/98/25/562649825.db2.gz QTNUKPUYAGPOIX-VEEOACQBSA-N -1 1 620.768 6.553 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000043569685 562649867 /nfs/dbraw/zinc/64/98/67/562649867.db2.gz LRFVSHVAQRCXJH-WEZIJMHWSA-N -1 1 648.822 7.333 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](COCc1ccccc1)[C@@H](O)C[P@](=O)([O-])O ZINC000043617257 562650211 /nfs/dbraw/zinc/65/02/11/562650211.db2.gz LXHWSWXYYUVSNP-UIOOFZCWSA-N -1 1 513.656 5.708 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@H](F)C[P@](=O)([O-])O ZINC000043640864 562650346 /nfs/dbraw/zinc/65/03/46/562650346.db2.gz HGERDRNNAMPFFH-ZWXJPIIXSA-N -1 1 650.813 8.310 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000044093708 562652341 /nfs/dbraw/zinc/65/23/41/562652341.db2.gz CDGLWRPKEHEWDP-XZWHSSHBSA-N -1 1 569.764 7.159 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OC)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000044265512 562652792 /nfs/dbraw/zinc/65/27/92/562652792.db2.gz NTUITPWAHFMEDD-CLJLJLNGSA-N -1 1 513.656 5.742 1 30 KKEFMM O=C(/C=C/c1ccccc1)c1c(O)cc2c(c1[O-])[C@@H]1C[C@@H](CCCC(=O)O2)O[C@@](O)(/C=C/c2ccccc2)C1 ZINC000044387807 562656192 /nfs/dbraw/zinc/65/61/92/562656192.db2.gz GHCSEVTXYYGHAC-JLGPYDEYSA-N -1 1 526.585 5.748 1 30 KKEFMM C=C(C)[C@@H](O)Cc1ccc(-c2oc3c4c(c(CC=C(C)C)c([O-])c3c(=O)c2O)OC(C)(C)CC4)cc1O ZINC000045497512 562662755 /nfs/dbraw/zinc/66/27/55/562662755.db2.gz LGOMXMSCNFANHV-NRFANRHFSA-N -1 1 506.595 5.669 1 30 in-vitro KKEFMM CCCCCCCCCCCCCCCC(=O)OC[C@@H]1Oc2ccc([C@H]3Oc4cc([O-])cc(O)c4C(=O)[C@@H]3O)cc2O[C@H]1c1ccc(O)c(OC)c1 ZINC000049683038 562669219 /nfs/dbraw/zinc/66/92/19/562669219.db2.gz ZEKVOEXFMQNNLB-NGOLUSECSA-N -1 1 720.856 8.395 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)OC[C@H]1Oc2ccc([C@H]3Oc4cc([O-])cc(O)c4C(=O)[C@@H]3O)cc2O[C@@H]1c1ccc(O)c(OC)c1 ZINC000049683041 562669233 /nfs/dbraw/zinc/66/92/33/562669233.db2.gz ZEKVOEXFMQNNLB-PXKGFRMJSA-N -1 1 720.856 8.395 1 30 KKEFMM CCCCCCCCCCCC(=O)OC[C@H]1Oc2ccc([C@H]3Oc4cc([O-])cc(O)c4C(=O)[C@@H]3O)cc2O[C@@H]1c1ccc(O)c(OC)c1 ZINC000049777920 562680708 /nfs/dbraw/zinc/68/07/08/562680708.db2.gz WSZCESRBNQFEQT-LPMCDCQYSA-N -1 1 664.748 6.835 1 30 KKEFMM CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(c1ccc(Cl)cc1)C2=O ZINC000049784175 562683472 /nfs/dbraw/zinc/68/34/72/562683472.db2.gz MOMJBYVYTJUYPG-UHFFFAOYSA-N -1 1 514.110 8.308 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000049786157 562684263 /nfs/dbraw/zinc/68/42/63/562684263.db2.gz FUTZVAJLUKDWAV-ACHIHNKUSA-N -1 1 688.765 7.649 1 30 KKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000049786154 562684274 /nfs/dbraw/zinc/68/42/74/562684274.db2.gz FUTZVAJLUKDWAV-AJQTZOPKSA-N -1 1 688.765 7.649 1 30 KKEFMM C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COc1cc([O-])c2c(c1)oc(-c1ccc(O)cc1)c(O)c2=O ZINC000064490608 562705892 /nfs/dbraw/zinc/70/58/92/562705892.db2.gz VFWOTAHVWRXIOD-YXVBXJSNSA-N -1 1 558.715 8.481 1 30 KKEFMM C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COc1cc([O-])c2c(c1)oc(-c1ccc(OC)cc1)c(O)c2=O ZINC000064490696 562705907 /nfs/dbraw/zinc/70/59/07/562705907.db2.gz YMJPZUWJEJPLIE-NPUADACXSA-N -1 1 572.742 8.784 1 30 KKEFMM CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ncnc2c1ncn2CCOC[P@](=O)([O-])O ZINC000064539961 562707624 /nfs/dbraw/zinc/70/76/24/562707624.db2.gz QBQYPRYCWDLYRD-KTKRTIGZSA-N -1 1 537.642 5.954 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(=O)[N-]S(=O)(=O)c4ccccc4C)CC3)cc1C)C2 ZINC000066097467 562710834 /nfs/dbraw/zinc/71/08/34/562710834.db2.gz DZKHLYDWDBASTJ-UHFFFAOYSA-N -1 1 627.763 6.382 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC([O-])=NS(=O)(=O)c4ccccc4C)CC3)cc1C)C2 ZINC000066097467 562710835 /nfs/dbraw/zinc/71/08/35/562710835.db2.gz DZKHLYDWDBASTJ-UHFFFAOYSA-N -1 1 627.763 6.382 1 30 KKEFMM Cc1ccc(S(=O)(=O)[N-]C(=O)NCCc2ccc(-c3c4cc(C)cc(C)c4sc3C(=O)N(C)C)cc2)cc1 ZINC000066251360 562714501 /nfs/dbraw/zinc/71/45/01/562714501.db2.gz SBJWASMXBSBHSJ-UHFFFAOYSA-N -1 1 549.718 5.630 1 30 KKEFMM Cc1ccc(S(=O)(=O)N=C([O-])NCCc2ccc(-c3c4cc(C)cc(C)c4sc3C(=O)N(C)C)cc2)cc1 ZINC000066251360 562714502 /nfs/dbraw/zinc/71/45/02/562714502.db2.gz SBJWASMXBSBHSJ-UHFFFAOYSA-N -1 1 549.718 5.630 1 30 KKEFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCC#CCN1C(=O)N[C@@](C)(c2ccc(OC(C)C)cc2)C1=O ZINC000068106678 562715758 /nfs/dbraw/zinc/71/57/58/562715758.db2.gz QVKMDRUNJHXGND-LJAQVGFWSA-N -1 1 642.637 6.540 1 30 KKEFMM C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H]1O[C@@H](c3ccc(CSc4ccc([O-])c(Cl)c4)cc3)O[C@]12C(=O)CO ZINC000068149732 562715803 /nfs/dbraw/zinc/71/58/03/562715803.db2.gz ZATOZIJKFQYMEH-IZPVIQOYSA-N -1 1 673.174 5.981 1 30 KKEFMM CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C([O-])O[C@@](CCc3ccc(N)cc3)(C(C)C)CC2=O)cc1C ZINC000070454661 562716384 /nfs/dbraw/zinc/71/63/84/562716384.db2.gz DKMXEBZKRGKHRS-GDLZYMKVSA-N -1 1 576.781 5.944 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(=O)[N-]S(=O)(=O)c4ccccc4Br)CC3)cc1C)C2 ZINC000072123745 562724924 /nfs/dbraw/zinc/72/49/24/562724924.db2.gz PFLBBNHPNKWOFF-UHFFFAOYSA-N -1 1 692.632 6.836 1 30 KKEFMM CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC([O-])=NS(=O)(=O)c4ccccc4Br)CC3)cc1C)C2 ZINC000072123745 562724925 /nfs/dbraw/zinc/72/49/25/562724925.db2.gz PFLBBNHPNKWOFF-UHFFFAOYSA-N -1 1 692.632 6.836 1 30 KKEFMM C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C/C=C\C([O-])(C(F)(F)F)C(F)(F)F)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1F ZINC000084651819 562746315 /nfs/dbraw/zinc/74/63/15/562746315.db2.gz XBORNGZABLTUKD-DKMHCNAISA-N -1 1 610.695 8.464 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2CCCC)c1 ZINC000084731799 562751728 /nfs/dbraw/zinc/75/17/28/562751728.db2.gz WGQFSHZMUMLLBX-UHFFFAOYSA-N -1 1 531.744 6.620 1 30 KKEFMM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2CC)c1 ZINC000084731798 562751746 /nfs/dbraw/zinc/75/17/46/562751746.db2.gz HKYGKKNDQNPHOX-UHFFFAOYSA-N -1 1 503.690 5.840 1 30 KKEFMM O=C([O-])C[C@@H]1CCN([C@@H](C#CCCCCOC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccc(C(F)(F)F)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000095555108 562761476 /nfs/dbraw/zinc/76/14/76/562761476.db2.gz RXRSCJCBYDKOQS-BJINHMPWSA-N -1 1 767.833 8.136 1 30 KKEFMM C=C(C)[C@]12C[C@@H](C)[C@]3(OCc4ccccc4)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(COC(=O)c4cc(I)c([O-])c(OC)c4)=C[C@H]3[C@H]1OCO2 ZINC000095614863 562786941 /nfs/dbraw/zinc/78/69/41/562786941.db2.gz WFOZJUJNAXEDNL-VSPBDSKBSA-N -1 1 742.603 5.668 1 30 KKEFMM CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)[N-]S(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)ccc1OC(C)C ZINC000096284568 562795147 /nfs/dbraw/zinc/79/51/47/562795147.db2.gz XUQKAUFTHKINJE-GDLZYMKVSA-N -1 1 626.757 5.170 1 30 KKEFMM CCOc1cc([C@H](Nc2ccc3cnccc3c2)C(=O)[N-]S(=O)(=O)c2cccc(S(C)(=O)=O)c2)ccc1OC(C)C ZINC000096284575 562795156 /nfs/dbraw/zinc/79/51/56/562795156.db2.gz OZCRTXUHVCJERL-NDEPHWFRSA-N -1 1 597.715 5.323 1 30 KKEFMM CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)[N-]S(=O)(=O)c2ccccc2S(C)(=O)=O)ccc1OC(C)C ZINC000096284592 562795221 /nfs/dbraw/zinc/79/52/21/562795221.db2.gz ZDPIURLELGMDQA-MUUNZHRXSA-N -1 1 597.715 5.323 1 30 KKEFMM COc1c(Br)cc(/C=C2/OC(=O)C(C(=O)c3cc(Br)c([O-])c(Br)c3)=C2c2ccc(O)c(Br)c2)cc1Br ZINC000096903356 562797904 /nfs/dbraw/zinc/79/79/04/562797904.db2.gz UIMMZOZDZSRXGB-KPSZGOFPSA-N -1 1 808.893 8.153 1 30 KKEFMM CC(C)=CCC/C(C)=C/CC/C(C)=C\CC1(C/C=C(/C)CC/C=C(\C)CCC=C(C)C)SC(=O)C(C(C)=O)=C1[O-] ZINC000100844851 562808255 /nfs/dbraw/zinc/80/82/55/562808255.db2.gz GPWLQDGFSYSKCP-YSGPHGLESA-N -1 1 566.892 11.018 1 30 KKEFMM CC(C)=CCC/C(C)=C/CC/C(C)=C\CC1(C/C=C(/C)CC/C=C(\C)CCC=C(C)C)SC(=O)C(=C(C)[O-])C1=O ZINC000100844851 562808256 /nfs/dbraw/zinc/80/82/56/562808256.db2.gz GPWLQDGFSYSKCP-YSGPHGLESA-N -1 1 566.892 11.018 1 30 KKEFMM CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)C(C)(C)C)C(=O)O1 ZINC000100887869 562808454 /nfs/dbraw/zinc/80/84/54/562808454.db2.gz CSLMKNPPJMHOQW-AFPLUKJUSA-N -1 1 586.754 7.419 1 30 KKEFMM Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccs1 ZINC000100985135 562808575 /nfs/dbraw/zinc/80/85/75/562808575.db2.gz FIZSEARKMSKAFE-WJOKGBTCSA-N -1 1 615.839 7.540 1 30 KKEFMM Cc1cc(SC2=C([O-])O[C@](CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccs1 ZINC000100985139 562808592 /nfs/dbraw/zinc/80/85/92/562808592.db2.gz FIZSEARKMSKAFE-HKBQPEDESA-N -1 1 615.839 7.540 1 30 KKEFMM N#Cc1cccc(S(=O)(=O)Nc2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 ZINC000101178181 562809692 /nfs/dbraw/zinc/80/96/92/562809692.db2.gz RNQTYSLFZPWCAS-RUZDIDTESA-N -1 1 504.608 5.219 1 30 KKEFMM CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc([N-]S(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1 ZINC000101279056 562810165 /nfs/dbraw/zinc/81/01/65/562810165.db2.gz ZBHMRNYMELLCAK-JTSJOTPCSA-N -1 1 551.680 7.051 1 30 KKEFMM CCCC1=C(OC)C(CCC)(CCC)C(=O)C(=C([O-])C=Cc2ccc(I)cc2)C1=O ZINC000102820500 562813350 /nfs/dbraw/zinc/81/33/50/562813350.db2.gz QDAOWPZJSXMTKF-MSGGCGIJSA-N -1 1 522.423 6.556 1 30 KKEFMM CCCC1=C(OC)C(CCC)(CCC)C(=O)C(C(=O)C=Cc2ccc(I)cc2)=C1[O-] ZINC000102820500 562813351 /nfs/dbraw/zinc/81/33/51/562813351.db2.gz QDAOWPZJSXMTKF-MSGGCGIJSA-N -1 1 522.423 6.556 1 30 KKEFMM C=C(C[C@@]1(C(=O)OC)C[C@@]2(CC=C(C)C)C(=O)C(=C([O-])CC(C)C)C(=O)[C@@](CC=C(C)C)(C1)C2=O)C(=O)OC ZINC000103108471 562814325 /nfs/dbraw/zinc/81/43/25/562814325.db2.gz CDUFKBGJVYWEDI-MJSOWUPRSA-N -1 1 542.669 5.323 1 30 KKEFMM C=C(C[C@@]1(C(=O)OC)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C([O-])[C@@](CC=C(C)C)(C1)C2=O)C(=O)OC ZINC000103108471 562814326 /nfs/dbraw/zinc/81/43/26/562814326.db2.gz CDUFKBGJVYWEDI-MJSOWUPRSA-N -1 1 542.669 5.323 1 30 KKEFMM CC1(C)CC(=O)C(S(=O)(=O)[N-]c2ccc(Br)cc2)=C(Nc2ccc(Br)cc2)C1 ZINC000103188609 562815571 /nfs/dbraw/zinc/81/55/71/562815571.db2.gz FFWRHXDCBBCCJK-UHFFFAOYSA-N -1 1 528.266 5.666 1 30 KKEFMM CC1(C)CC(=O)C(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)=C(Nc2cccc(C(F)(F)F)c2)C1 ZINC000103188689 562815593 /nfs/dbraw/zinc/81/55/93/562815593.db2.gz JFHLGZTVCPGDOT-UHFFFAOYSA-N -1 1 506.468 6.179 1 30 KKEFMM C=CC(C)(C)c1c([O-])cc(O)c2c(=O)c3oc4c(cc(OCC=C(C)C)c5c4C=CC(C)(C)O5)c3oc21 ZINC000103203503 562816284 /nfs/dbraw/zinc/81/62/84/562816284.db2.gz TVLDODQYCCAAQZ-UHFFFAOYSA-N -1 1 502.563 7.096 1 30 KKEFMM CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(=C([O-])c3ccc(OC(=O)C=C(C)C)c(OC(=O)C=C(C)C)c3)C(=O)[C@]1(CC=C(C)C)C2=O ZINC000150553522 562844672 /nfs/dbraw/zinc/84/46/72/562844672.db2.gz KUYKYWCJQPPTCI-SXGWTIHSSA-N -1 1 767.016 11.391 1 30 KKEFMM CCCCCCCCCCCC(=Nc1ccc(NC(=O)COCC(=O)[O-])cc1)C1C(=O)CN(CCCCCC)C1=O ZINC000169309171 562854275 /nfs/dbraw/zinc/85/42/75/562854275.db2.gz KJQYGYLUXNPTGZ-QVTSOHHYSA-N -1 1 571.759 6.305 1 30 KKEFMM Cn1c2cc(N3CCC(C(F)(F)F)CC3)c(C(=O)NCCC(F)(F)F)cc2nc1Nc1c(Cl)ccc(CNC(=O)c2ccc([O-])cc2F)c1Cl ZINC000169701042 562867870 /nfs/dbraw/zinc/86/78/70/562867870.db2.gz AKNXJNGWXPAZHK-UHFFFAOYSA-N -1 1 749.515 7.859 1 30 KKEFMM C=C(C)[C@@H](CC=C(C)C)C[C@]12C[C@H]3[C@@H](C=C(C)C)[C@](C(=O)c4ccc([O-])c(O)c4)(C(=O)[C@@](CC=C(C)C)(C1=O)C3(C)C)C2=O ZINC000299833974 562886347 /nfs/dbraw/zinc/88/63/47/562886347.db2.gz PZEUWVRPGGVSMR-XGNMTVMTSA-N -1 1 600.796 7.898 1 30 KKEFMM COc1ccc(OC)c(/C=C/C(=O)c2c3c(c(OC)c(C)c2[O-])[C@]2(C)C(=Cc4c(c(C)nn4-c4ccccc4)[C@H]2O)O3)c1 ZINC000299837687 562887579 /nfs/dbraw/zinc/88/75/79/562887579.db2.gz PDJRKVKJUDGQEH-HYAKUXNKSA-N -1 1 580.637 5.855 1 30 KKEFMM CC1(C)CCc2cc(C(=O)/C=C/c3ccc(OCc4cn(Cc5ccc([N+](=O)[O-])cc5)nn4)cc3)c([O-])cc2O1 ZINC000299855577 562891719 /nfs/dbraw/zinc/89/17/19/562891719.db2.gz BMJGQPPBLQWNLI-KPKJPENVSA-N -1 1 540.576 5.519 1 30 KKEFMM CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000473113527 562898815 /nfs/dbraw/zinc/89/88/15/562898815.db2.gz JDGBESBPGDFPFI-UHFFFAOYSA-N -1 1 738.726 6.788 1 30 KKEFMM C[C@H](OC(=O)Cc1ccc(Cl)c(SC2=C([O-])C[C@@H](c3c(Cl)cccc3Cl)CC2=O)c1)c1ccccc1 ZINC000473126355 562899757 /nfs/dbraw/zinc/89/97/57/562899757.db2.gz SGKXXAIIXVXKBG-QFBILLFUSA-N -1 1 561.914 8.502 1 30 KKEFMM CCCCCC(=O)c1c(O)c([C@H](CC(C)C)C2C(=O)CC(C)(C)CC2=O)c([O-])c([C@H](CC(C)C)C2C(=O)CC(C)(C)CC2=O)c1O ZINC000473129611 562900013 /nfs/dbraw/zinc/90/00/13/562900013.db2.gz HUILNBNQDDEZBF-DHIUTWEWSA-N -1 1 640.858 9.228 1 30 KKEFMM COc1cc([O-])c(C(=O)/C=C/c2ccc(O)cc2)c2c1C[C@@H](C/C=C/c1ccc(O)cc1)[C@@H](c1ccc(O)cc1)O2 ZINC000473166095 562902991 /nfs/dbraw/zinc/90/29/91/562902991.db2.gz DGDVEYLFTFUZRU-WIJLZORQSA-N -1 1 550.607 6.810 1 30 KKEFMM Cn1ccc2c1cccc2S(=O)(=O)N(CC(F)(F)F)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000653709725 562908065 /nfs/dbraw/zinc/90/80/65/562908065.db2.gz UOYYRTPEBDTAPD-UHFFFAOYSA-N -1 1 534.400 5.248 1 30 KKEFMM CCOC(=O)c1c(-c2cc(C)cc(C)c2)nc(=O)n(Cc2ccc(C(=O)C=C(O)C(=O)[O-])cc2)c1-c1ccccc1 ZINC000653748851 562910539 /nfs/dbraw/zinc/91/05/39/562910539.db2.gz XCXKBFDOYGPFEJ-ONUIUJJFSA-N -1 1 552.583 5.128 1 30 KKEFMM CCCC[C@@H](C(=O)OC)[C@@]12C(=O)C(=C([O-])CCC)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)C1(C)C)C2=O ZINC000653882183 562916807 /nfs/dbraw/zinc/91/68/07/562916807.db2.gz YEVPQRNXIPTOHK-YXWIYLOCSA-N -1 1 528.730 7.030 1 30 KKEFMM CCCC[C@@H](C(=O)OC)[C@@]12C(=O)C(C(=O)CCC)=C([O-])[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)C1(C)C)C2=O ZINC000653882183 562916808 /nfs/dbraw/zinc/91/68/08/562916808.db2.gz YEVPQRNXIPTOHK-YXWIYLOCSA-N -1 1 528.730 7.030 1 30 KKEFMM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCCC[C@H]31)O[C@@H]2CC1(c2cc(N)nc(-c3ccnc(N)c3)c2)CCCC1 ZINC000085593975 565150525 /nfs/dbraw/zinc/15/05/25/565150525.db2.gz RYHAGKZUAFOKPM-GISZOUCSSA-N -1 1 666.775 6.209 1 30 biogenic,in-vitro KKEFMM