smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=CCC[C@@]1(C)C=Cc2c([O-])c(CC3=C([O-])C(C(=O)C(C)C)=C(O)C(C)(C)C3=O)c(O)c(C(=O)C(C)C)c2O1 ZINC000103559654 291910666 /nfs/dbraw/zinc/91/06/66/291910666.db2.gz SYFIXLCCYKCHDT-XIFFEERXSA-N -2 1 566.691 6.848 1 30 biogenic,in-vitro KKEFML CCCC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761701 561728024 /nfs/dbraw/zinc/72/80/24/561728024.db2.gz UZZNRAUXEFSJJZ-DEOSSOPVSA-N -2 1 520.651 5.999 1 30 KKEFML CCCCc1nc(SC)c(C(=O)N[C@@H](C(=O)[O-])[C@@H](C)CC)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000026404482 561789457 /nfs/dbraw/zinc/78/94/57/561789457.db2.gz HHYNSLYWCJJEHR-KDYSTLNUSA-N -2 1 657.859 5.494 1 30 KKEFML CCCCc1nc(SC)c(C(=O)N[C@@H](C(=O)[O-])[C@@H](C)CC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000026404482 561789459 /nfs/dbraw/zinc/78/94/59/561789459.db2.gz HHYNSLYWCJJEHR-KDYSTLNUSA-N -2 1 657.859 5.494 1 30 KKEFML Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccs1 ZINC000027987180 561892332 /nfs/dbraw/zinc/89/23/32/561892332.db2.gz XHZHMNLFNUGHTN-HKBQPEDESA-N -2 1 615.839 7.697 1 30 KKEFML CN(Cc1cc(Cl)cc(-c2cc(-c3cc(C(F)(F)F)ccc3Cl)c(C#N)c(=O)[n-]2)c1[O-])C(=O)C1CCN(C(=O)C2CCCCC2)CC1 ZINC000028821590 561966435 /nfs/dbraw/zinc/96/64/35/561966435.db2.gz XYNFLQKEZVDXRD-UHFFFAOYSA-N -2 1 689.562 7.801 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCCC)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000043569449 562649783 /nfs/dbraw/zinc/64/97/83/562649783.db2.gz AWEJJSWIKUDSSB-NSOVKSMOSA-N -2 1 541.710 6.523 1 30 KKEFML CCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2nc(-c3ccc(-c4cc(C(=O)[O-])on4)cc3)[nH]c2-c2ccc(C=CC(=O)[O-])cc2)cc1 ZINC000049735217 562673428 /nfs/dbraw/zinc/67/34/28/562673428.db2.gz SQVCIBUXKIRMJS-CTVDDJEBSA-N -2 1 714.863 9.912 1 30 KKEFML O=C([N-]S(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000073224915 562736754 /nfs/dbraw/zinc/73/67/54/562736754.db2.gz AHJAPGPWWMVZDJ-UHFFFAOYSA-N -2 1 612.711 5.293 1 30 KKEFML CCCCc1nc(SC)c(C([O-])=C(CCC)S(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000095544666 562757768 /nfs/dbraw/zinc/75/77/68/562757768.db2.gz YTFOXGDRBMEHLX-DHUJRADRSA-N -2 1 773.015 7.881 1 30 KKEFML CCCCc1nc(SC)c(C([O-])=C(CCC)S(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000095544666 562757769 /nfs/dbraw/zinc/75/77/69/562757769.db2.gz YTFOXGDRBMEHLX-DHUJRADRSA-N -2 1 773.015 7.881 1 30 KKEFML CCCCCC(=O)c1c(O)c(CC2=C([O-])C(C(C)=O)=C(O)[C@](C)(C/C=C(\C)CCC=C(C)C)C2=O)c([O-])c2c1OC(C)(C)C=C2 ZINC000102782255 562813316 /nfs/dbraw/zinc/81/33/16/562813316.db2.gz YYYXTPLPLGBZQD-ZPPLYPLCSA-N -2 1 620.783 8.473 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)C[C@@H](F)P(=O)([O-])[O-] ZINC000169326257 562857733 /nfs/dbraw/zinc/85/77/33/562857733.db2.gz WKQWKIFAZPKSNF-NSJVFKKDSA-N -2 1 690.756 8.974 1 30 KKEFML Cc1cc(C(c2ccc(Nc3ccc(S(=O)(=O)[O-])cc3)cc2)=C2C=CC(=[NH+]c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])C=C2)ccc1N ZINC000169331541 562859027 /nfs/dbraw/zinc/85/90/27/562859027.db2.gz YYFKIDWHGHKVRF-UHFFFAOYSA-N -2 1 693.781 5.762 1 30 KKEFML CC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)C(=C([O-])CC(C)C)C(=O)OC2=C([C@H](CC(=O)[O-])c2ccccc2)C1(C)C ZINC000238754740 562881200 /nfs/dbraw/zinc/88/12/00/562881200.db2.gz SBJGFRHLHVBLNS-AZAGJHQNSA-N -2 1 562.747 8.228 1 30 KKEFML CC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C([O-])=C(C(=O)CC(C)C)C(=O)OC2=C([C@H](CC(=O)[O-])c2ccccc2)C1(C)C ZINC000238754740 562881201 /nfs/dbraw/zinc/88/12/01/562881201.db2.gz SBJGFRHLHVBLNS-AZAGJHQNSA-N -2 1 562.747 8.228 1 30 KKEFML C=C(C)[C@H](O)Cc1c2oc3c(c2c(O)c(C(=O)[C@H](C)CC)c1O)c(O)c(CC=C(C)C)c(O)c3C(=O)[C@H](C)CC ZINC000238777010 562881218 /nfs/dbraw/zinc/88/12/18/562881218.db2.gz WXPMFVVMYYHSEH-MBOZVWFJSA-N -2 1 552.664 6.854 1 30 KKEFML O=C(C1=C(c2ccc(O)cc2)/C(=C/c2ccc([O-])c(Br)c2)OC1=O)c1ccc([O-])c(Br)c1 ZINC000473133089 562900296 /nfs/dbraw/zinc/90/02/96/562900296.db2.gz XEEFBZWDCQZVIL-JMIUGGIZSA-N -2 1 558.178 5.563 1 30 KKEFML O=S(=O)(c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N3CCCCCCCCCCC3)ccc1C2=N[O-])N1CCCCCCCCCCC1 ZINC000474609061 562905545 /nfs/dbraw/zinc/90/55/45/562905545.db2.gz OAFUXHONVHRIFC-UHFFFAOYSA-N -2 1 700.968 7.484 1 30 KKEFML CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C[C@H](O)P(=O)([O-])[O-] ZINC000014166993 541109509 /nfs/dbraw/zinc/10/95/09/541109509.db2.gz IDMZMUPFKUHHDG-OWBDOGFTSA-N -2 1 615.792 8.217 1 30 KKEFML CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)Nc2ccccc2)cc1 ZINC000026577449 561801611 /nfs/dbraw/zinc/80/16/11/561801611.db2.gz RTKBEGDYYWUTIQ-UHFFFAOYSA-N -2 1 564.689 5.686 1 30 KKEFML CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])Nc2ccccc2)cc1 ZINC000026577449 561801612 /nfs/dbraw/zinc/80/16/12/561801612.db2.gz RTKBEGDYYWUTIQ-UHFFFAOYSA-N -2 1 564.689 5.686 1 30 KKEFML CCCCc1nc(SC)c(C(=O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026578256 561802919 /nfs/dbraw/zinc/80/29/19/561802919.db2.gz MQESZSLZKABOMH-UHFFFAOYSA-N -2 1 620.753 5.323 1 30 KKEFML CCCCc1nc(SC)c(C(=O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026578256 561802921 /nfs/dbraw/zinc/80/29/21/561802921.db2.gz MQESZSLZKABOMH-UHFFFAOYSA-N -2 1 620.753 5.323 1 30 KKEFML CC(=O)N1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[n-]3)c2[O-])CC1 ZINC000028821578 561966416 /nfs/dbraw/zinc/96/64/16/561966416.db2.gz RUSBNYWHSZATPZ-UHFFFAOYSA-N -2 1 621.443 6.241 1 30 KKEFML CC(=O)c1c([O-])c(Cc2c([O-])c3c(c(C(=O)C=Cc4ccc(O)cc4)c2[O-])OC(C)(C)C=C3)c(O)c(C)c1O ZINC000059773470 560082214 /nfs/dbraw/zinc/08/22/14/560082214.db2.gz VBFAFCWNQAXIRN-JXMROGBWSA-N -3 1 532.545 5.102 1 30 biogenic,in-vitro KKEFML CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCCC)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000043569447 562649804 /nfs/dbraw/zinc/64/98/04/562649804.db2.gz AWEJJSWIKUDSSB-WUFINQPMSA-N -2 1 541.710 6.523 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)C[C@@H](F)P(=O)([O-])[O-] ZINC000044145911 562652461 /nfs/dbraw/zinc/65/24/61/562652461.db2.gz MSVXGQOQKOIRKG-DITALETJSA-N -2 1 650.813 8.658 1 30 KKEFML C=C(C)[C@@H](O)Cc1ccc(-c2oc3c(CC=C(C)C)c([O-])c(CC=C(C)C)c([O-])c3c(=O)c2O)cc1O ZINC000045495806 562662653 /nfs/dbraw/zinc/66/26/53/562662653.db2.gz YIQFHSHQZCNILL-QFIPXVFZSA-N -2 1 506.595 5.779 1 30 in-vitro KKEFML COc1ccc2c(c1)C(=O)C(C1=C([O-])c3ccc4c(c3C(=O)C1=O)C=CC(C)(C)O4)=C(C1=C([O-])C(=O)c3c(ccc4c3C=CC(C)(C)O4)C1=O)C2=O ZINC000058581977 562699851 /nfs/dbraw/zinc/69/98/51/562699851.db2.gz MGPXVAPUKINKEV-UHFFFAOYSA-N -2 1 696.664 6.522 1 30 KKEFML COc1ccc2c(c1)C(=O)C(C1=C([O-])c3ccc4c(c3C(=O)C1=O)C=CC(C)(C)O4)=C(C1=C([O-])c3ccc4c(c3C(=O)C1=O)C=CC(C)(C)O4)C2=O ZINC000058581977 562699852 /nfs/dbraw/zinc/69/98/52/562699852.db2.gz MGPXVAPUKINKEV-UHFFFAOYSA-N -2 1 696.664 6.522 1 30 KKEFML NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=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)c1 ZINC000095557966 562762296 /nfs/dbraw/zinc/76/22/96/562762296.db2.gz OYDCOEVYSWUKEJ-UHFFFAOYSA-N -2 1 809.498 5.843 1 30 KKEFML CCCCCCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2nc(-c3ccc(C4=NO[C@H](C(=O)[O-])C4)cc3)[nH]c2-c2ccc(C=CC(=O)[O-])cc2)cc1 ZINC000095609988 562784132 /nfs/dbraw/zinc/78/41/32/562784132.db2.gz XWAWRLLRDPZTQI-RFJMKXKNSA-N -2 1 772.987 10.697 1 30 KKEFML CCCCNC(=O)/C(Cc1cc(Br)c(Oc2cc(C/C(=N\[O-])C(=O)NCCCC)cc(Br)c2O)c(Br)c1)=N/[O-] ZINC000095615760 562787535 /nfs/dbraw/zinc/78/75/35/562787535.db2.gz DUKRBYPGDBWALA-YMQWWVFYSA-N -2 1 735.268 6.050 1 30 KKEFML Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNC1CC1)C(=O)C(=O)C3C(C)C)C(=CNC1CC1)C(=O)C(=O)C2C(C)C ZINC000101887922 562812340 /nfs/dbraw/zinc/81/23/40/562812340.db2.gz USMHSUMBECSGPI-GACBQCINSA-N -2 1 596.724 6.583 1 30 KKEFML Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CN[C@H](C(=O)[O-])C(C)C)C(=O)C(=O)C3C(C)C)C(=CN[C@H](C(=O)[O-])C(C)C)C(=O)C(=O)C2C(C)C ZINC000150590892 562846160 /nfs/dbraw/zinc/84/61/60/562846160.db2.gz DGFGNAHANIPKPH-BMMGBCAXSA-N -3 1 716.828 6.477 1 30 KKEFML CC[C@H](C)C(=O)C1=C([O-])[C@]2(CC=C(C)C)C[C@H](CCC(C)(C)NC(C)=O)C(C)(C)C([C@H](CC(=O)[O-])c3ccccc3)=C2OC1=O ZINC000169368569 562864618 /nfs/dbraw/zinc/86/46/18/562864618.db2.gz VWJWJSTVUOQUDF-JGPWHKPISA-N -2 1 621.815 7.567 1 30 KKEFML CC[C@H](C)C([O-])=C1C(=O)OC2=C([C@H](CC(=O)[O-])c3ccccc3)C(C)(C)[C@@H](CCC(C)(C)NC(C)=O)C[C@@]2(CC=C(C)C)C1=O ZINC000169368569 562864619 /nfs/dbraw/zinc/86/46/19/562864619.db2.gz VWJWJSTVUOQUDF-JGPWHKPISA-N -2 1 621.815 7.567 1 30 KKEFML CC[C@H]1C[C@]23OC(=O)C(=C([O-])[C@]4(CC)[C@@H](C=C[C@H]5[C@@H]4CC[C@H](C)[C@@H]5O[C@H]4C[C@@H](O)[C@H](NC(=O)c5[nH]c(Cl)cc5Cl)[C@@H](C)O4)CCCC/C=C\[C@@]2(C)C=C1C(=O)[O-])C3=O ZINC000299844474 562889335 /nfs/dbraw/zinc/88/93/35/562889335.db2.gz ZZPWOFUTQRYCKE-HEIRFPAOSA-N -2 1 843.842 7.800 1 30 KKEFML O=C(C1=C(c2cc(Br)c([O-])c(Br)c2)/C(=C/c2cc(Br)c([O-])c(Br)c2)OC1=O)c1ccc([O-])cc1 ZINC000473130352 562900078 /nfs/dbraw/zinc/90/00/78/562900078.db2.gz KNJYFPSRENYWAD-WSVATBPTSA-N -3 1 715.970 7.088 1 30 KKEFML CCCCc1nc(SCC(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1 ZINC000026399839 561788040 /nfs/dbraw/zinc/78/80/40/561788040.db2.gz JJYRPTVJIWGQFX-UHFFFAOYSA-N -2 1 612.696 5.896 1 30 KKEFML CCCCc1nc(SCC(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000026399839 561788041 /nfs/dbraw/zinc/78/80/41/561788041.db2.gz JJYRPTVJIWGQFX-UHFFFAOYSA-N -2 1 612.696 5.896 1 30 KKEFML CCCCc1nc(SC)c([C@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026577486 561801745 /nfs/dbraw/zinc/80/17/45/561801745.db2.gz RQNPAXNBHPAQKT-YTTGMZPUSA-N -2 1 636.796 5.348 1 30 KKEFML CCCCc1nc(SC)c([C@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026577486 561801747 /nfs/dbraw/zinc/80/17/47/561801747.db2.gz RQNPAXNBHPAQKT-YTTGMZPUSA-N -2 1 636.796 5.348 1 30 KKEFML CCCc1nc(SC)c([C@@](O)(CC)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026577479 561801785 /nfs/dbraw/zinc/80/17/85/561801785.db2.gz VHKABADSXRJRMN-YTTGMZPUSA-N -2 1 636.796 5.348 1 30 KKEFML CCCc1nc(SC)c([C@@](O)(CC)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026577479 561801787 /nfs/dbraw/zinc/80/17/87/561801787.db2.gz VHKABADSXRJRMN-YTTGMZPUSA-N -2 1 636.796 5.348 1 30 KKEFML CCCc1nc(SC)c([C@](O)(C(=O)[O-])c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026579438 561804730 /nfs/dbraw/zinc/80/47/30/561804730.db2.gz PWKBTHNPYPRDRT-BHVANESWSA-N -2 1 684.840 5.986 1 30 KKEFML CCCc1nc(SC)c([C@](O)(C(=O)[O-])c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026579438 561804731 /nfs/dbraw/zinc/80/47/31/561804731.db2.gz PWKBTHNPYPRDRT-BHVANESWSA-N -2 1 684.840 5.986 1 30 KKEFML O=C(/C=C/c1ccc([O-])c(Br)c1)/C=C/c1cc(Br)c([O-])c(Br)c1 ZINC000029052494 561994602 /nfs/dbraw/zinc/99/46/02/561994602.db2.gz CJBWVEUCVWPBRZ-GRSRPBPQSA-N -2 1 502.984 5.681 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCCC)cc1)C(=O)C[P@](=O)([O-])O ZINC000043562100 562649733 /nfs/dbraw/zinc/64/97/33/562649733.db2.gz OHOXOKMWWABTKO-MHZLTWQESA-N -2 1 539.694 6.731 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)C[C@@H](O)P(=O)([O-])[O-] ZINC000044138147 562652427 /nfs/dbraw/zinc/65/24/27/562652427.db2.gz UJCRVHXQBCMVRP-NHZFLZHXSA-N -2 1 648.822 7.681 1 30 KKEFML Cc1cc(SC2=C([O-])O[C@@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000058641359 562701226 /nfs/dbraw/zinc/70/12/26/562701226.db2.gz JSCJCOOISNDDDT-JGCGQSQUSA-N -2 1 662.796 8.343 1 30 KKEFML 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 562702240 /nfs/dbraw/zinc/70/22/40/562702240.db2.gz VLQNALFJVBGYOK-ACVGDBMHSA-N -2 1 558.715 8.350 1 30 KKEFML CCCCCCC[C@@H]1c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)[C@@]1(C)CC(=O)N(C)C)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)cc3C ZINC000082181631 562741850 /nfs/dbraw/zinc/74/18/50/562741850.db2.gz KMCOSAOPCCHIMW-AJSRXKBESA-N -2 1 695.905 8.432 1 30 KKEFML CC1(C)CCc2c(ccc3c2C(=O)C([O-])=C(C2=C(C4=C([O-])c5ccc6c(c5C(=O)C4=O)CCC(C)(C)O6)C(=O)c4ccc5c(c4C2=O)CCC(C)(C)O5)C3=O)O1 ZINC000095540284 562755625 /nfs/dbraw/zinc/75/56/25/562755625.db2.gz BNBUOZAYKTVWNO-UHFFFAOYSA-N -2 1 754.788 7.456 1 30 KKEFML CC1(C)CCc2c(ccc3c2C(=O)C(=O)C(C2=C(C4=C([O-])c5ccc6c(c5C(=O)C4=O)CCC(C)(C)O6)C(=O)c4c(ccc5c4CCC(C)(C)O5)C2=O)=C3[O-])O1 ZINC000095540284 562755626 /nfs/dbraw/zinc/75/56/26/562755626.db2.gz BNBUOZAYKTVWNO-UHFFFAOYSA-N -2 1 754.788 7.456 1 30 KKEFML CCCCc1nc(SC)c(C([O-])=CS(=O)(=O)c2ccc(F)cc2)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000095614604 562786728 /nfs/dbraw/zinc/78/67/28/562786728.db2.gz SKCOAYORUVDNNJ-UHFFFAOYSA-N -2 1 748.924 6.851 1 30 KKEFML CCCCc1nc(SC)c(C([O-])=CS(=O)(=O)c2ccc(F)cc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000095614604 562786729 /nfs/dbraw/zinc/78/67/29/562786729.db2.gz SKCOAYORUVDNNJ-UHFFFAOYSA-N -2 1 748.924 6.851 1 30 KKEFML N#Cc1ccccc1S(=O)(=O)[N-]c1cccc([C@H](c2c([O-])c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000100764401 562807803 /nfs/dbraw/zinc/80/78/03/562807803.db2.gz RNFKSXVTGNVQBR-RUZDIDTESA-N -2 1 504.608 5.219 1 30 KKEFML CCCCCC(=O)c1c(O)c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c([O-])c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144982546 562836811 /nfs/dbraw/zinc/83/68/11/562836811.db2.gz MGYPPJDPKOINHV-CLJLJLNGSA-N -3 1 624.730 8.377 1 30 KKEFML CC(C)=CCC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(=C([O-])c3ccc(OCC(=O)[O-])c(OCC(=O)[O-])c3)C(=O)[C@](CC=C(C)C)(C2=O)[C@@]1(C)CCC=C(C)C ZINC000653823848 562914338 /nfs/dbraw/zinc/91/43/38/562914338.db2.gz QEEWJMCNFGKUHS-WDZYYWNZSA-N -3 1 787.003 10.301 1 30 KKEFML CCCC(=O)c1c(O)c(CC2=C([O-])C(C)(C)C(=O)C(=C([O-])CCC)C2=O)c([O-])c(CC2=C([O-])C(C(=O)CCC)=C(O)C(C)(C)C2=O)c1O ZINC000008234354 291921542 /nfs/dbraw/zinc/92/15/42/291921542.db2.gz CBJLTLWLKQTVHD-UHFFFAOYSA-N -4 1 668.736 6.076 1 30 biogenic,in-vitro KKEFML CCC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761699 561727921 /nfs/dbraw/zinc/72/79/21/561727921.db2.gz RKKXLJSFTPRDSM-QHCPKHFHSA-N -2 1 506.624 5.609 1 30 KKEFML CCCCc1nc(SCSC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1 ZINC000026397787 561787546 /nfs/dbraw/zinc/78/75/46/561787546.db2.gz MPSGJHRVBDTJJR-UHFFFAOYSA-N -2 1 590.793 5.654 1 30 KKEFML CCCCc1nc(SCSC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000026397787 561787548 /nfs/dbraw/zinc/78/75/48/561787548.db2.gz MPSGJHRVBDTJJR-UHFFFAOYSA-N -2 1 590.793 5.654 1 30 KKEFML CCCCc1nc(SC(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1 ZINC000026400478 561788190 /nfs/dbraw/zinc/78/81/90/561788190.db2.gz HVPRRLROFBQZMX-UHFFFAOYSA-N -2 1 580.679 5.556 1 30 KKEFML CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2cccnc2)cc1 ZINC000026404369 561789509 /nfs/dbraw/zinc/78/95/09/561789509.db2.gz XWIOKNKXFLGGIQ-UHFFFAOYSA-N -2 1 593.731 5.149 1 30 KKEFML CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2cccnc2)cc1 ZINC000026404369 561789510 /nfs/dbraw/zinc/78/95/10/561789510.db2.gz XWIOKNKXFLGGIQ-UHFFFAOYSA-N -2 1 593.731 5.149 1 30 KKEFML CCCCc1nc(SC)c([C@@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCC2CCCCC2)cc1 ZINC000026577483 561801761 /nfs/dbraw/zinc/80/17/61/561801761.db2.gz LQNMKRDJZMOCNM-JGCGQSQUSA-N -2 1 642.844 5.728 1 30 KKEFML CCCCc1nc(SC)c([C@@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCC2CCCCC2)cc1 ZINC000026577483 561801764 /nfs/dbraw/zinc/80/17/64/561801764.db2.gz LQNMKRDJZMOCNM-JGCGQSQUSA-N -2 1 642.844 5.728 1 30 KKEFML CCCc1nc(SC)c([C@](O)(Cc2ccccc2)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026578645 561803694 /nfs/dbraw/zinc/80/36/94/561803694.db2.gz WAMWWAFDBORYFI-DIPNUNPCSA-N -2 1 698.867 6.180 1 30 KKEFML CCCc1nc(SC)c([C@](O)(Cc2ccccc2)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026578645 561803696 /nfs/dbraw/zinc/80/36/96/561803696.db2.gz WAMWWAFDBORYFI-DIPNUNPCSA-N -2 1 698.867 6.180 1 30 KKEFML CCCc1nc(SC)c([C@](O)(C(=O)[O-])C(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026579268 561804315 /nfs/dbraw/zinc/80/43/15/561804315.db2.gz QFTCERSOCVIPAO-XIFFEERXSA-N -2 1 650.823 5.594 1 30 KKEFML CCCc1nc(SC)c([C@](O)(C(=O)[O-])C(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026579268 561804317 /nfs/dbraw/zinc/80/43/17/561804317.db2.gz QFTCERSOCVIPAO-XIFFEERXSA-N -2 1 650.823 5.594 1 30 KKEFML CN(Cc1cc(Cl)cc(-c2cc(-c3cc(C(F)(F)F)ccc3Cl)c(C#N)c(=O)[n-]2)c1[O-])C(=O)C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000028821585 561966411 /nfs/dbraw/zinc/96/64/11/561966411.db2.gz ARNVETFRRGWWOB-UHFFFAOYSA-N -2 1 679.523 7.630 1 30 KKEFML CCCCCCCCCCCCNC(=S)N/N=C/c1cc2c(c(O)c1C(=O)[O-])-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(O)c(C)c([O-])cc1C3=O ZINC000049616290 562666794 /nfs/dbraw/zinc/66/67/94/562666794.db2.gz WBPHPKWLWHDSFT-CCZPUOSUSA-N -2 1 731.868 6.784 1 30 KKEFML Cc1cc(SC2=C([O-])O[C@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccn1 ZINC000100053573 562806401 /nfs/dbraw/zinc/80/64/01/562806401.db2.gz UPCXJXYYTWHWLQ-YTTGMZPUSA-N -2 1 594.799 7.325 1 30 KKEFML CC(C)CC(=O)c1c(O)c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c([O-])c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144977976 562836820 /nfs/dbraw/zinc/83/68/20/562836820.db2.gz ROKXEHQOCJKODG-PLQXJYEYSA-N -3 1 610.703 7.843 1 30 KKEFML O=C1N/C=C\c2ccc(c(Br)c2)Oc2cc(ccc2O)CCNC(=O)/C(=N/[O-])Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N\[O-] ZINC000150607038 562848028 /nfs/dbraw/zinc/84/80/28/562848028.db2.gz RBCRIVNEAVWDIU-HIHPLZGUSA-N -2 1 938.218 7.937 1 30 KKEFML O=C1NCCc2ccc(c(Br)c2)Oc2cc(ccc2O)CCNC(=O)/C(=N/[O-])Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N\[O-] ZINC000150608202 562848170 /nfs/dbraw/zinc/84/81/70/562848170.db2.gz XNGIESBQQZJDTL-RIVOPQIESA-N -4 1 940.234 7.509 1 30 KKEFML CC(C)C[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761705 561728018 /nfs/dbraw/zinc/72/80/18/561728018.db2.gz BMLVFCSZGJVQSQ-VWLOTQADSA-N -2 1 520.651 5.855 1 30 KKEFML CCCCc1nc(SC(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1 ZINC000026401298 561788350 /nfs/dbraw/zinc/78/83/50/561788350.db2.gz XOSSHJWTSYNSKM-UHFFFAOYSA-N -2 1 598.669 5.853 1 30 KKEFML CCCCc1nc(SC(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000026401298 561788352 /nfs/dbraw/zinc/78/83/52/561788352.db2.gz XOSSHJWTSYNSKM-UHFFFAOYSA-N -2 1 598.669 5.853 1 30 KKEFML CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)Nc2ccc(C)cc2)cc1 ZINC000026577448 561801589 /nfs/dbraw/zinc/80/15/89/561801589.db2.gz XHGGAKIZYGKILG-UHFFFAOYSA-N -2 1 578.716 5.994 1 30 KKEFML CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])Nc2ccc(C)cc2)cc1 ZINC000026577448 561801590 /nfs/dbraw/zinc/80/15/90/561801590.db2.gz XHGGAKIZYGKILG-UHFFFAOYSA-N -2 1 578.716 5.994 1 30 KKEFML CCCCc1nc(SC)c([C@H](C)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026578031 561802650 /nfs/dbraw/zinc/80/26/50/561802650.db2.gz YVMCKTRCEGFQBI-QFIPXVFZSA-N -2 1 620.797 6.244 1 30 KKEFML CCCCc1nc(SC)c([C@H](C)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026578031 561802652 /nfs/dbraw/zinc/80/26/52/561802652.db2.gz YVMCKTRCEGFQBI-QFIPXVFZSA-N -2 1 620.797 6.244 1 30 KKEFML CCCCc1nc(SC)c([C@](O)(C(=O)[O-])C(F)(F)F)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026579128 561804197 /nfs/dbraw/zinc/80/41/97/561804197.db2.gz UJRMSYVTUQGXJW-HKBQPEDESA-N -2 1 690.766 5.890 1 30 KKEFML CCCCc1nc(SC)c([C@](O)(C(=O)[O-])C(F)(F)F)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026579128 561804199 /nfs/dbraw/zinc/80/41/99/561804199.db2.gz UJRMSYVTUQGXJW-HKBQPEDESA-N -2 1 690.766 5.890 1 30 KKEFML CCCCCC[C@](O)(C(=O)[O-])c1c(SC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026579524 561804862 /nfs/dbraw/zinc/80/48/62/561804862.db2.gz BMYFJXHJGSAHDW-PSXMRANNSA-N -2 1 692.904 6.908 1 30 KKEFML CCCCCC[C@](O)(C(=O)[O-])c1c(SC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026579524 561804864 /nfs/dbraw/zinc/80/48/64/561804864.db2.gz BMYFJXHJGSAHDW-PSXMRANNSA-N -2 1 692.904 6.908 1 30 KKEFML CCCC(=O)N1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[n-]3)c2[O-])CC1 ZINC000028821589 561966375 /nfs/dbraw/zinc/96/63/75/561966375.db2.gz WGLORHLIIYUIIF-UHFFFAOYSA-N -2 1 649.497 7.021 1 30 KKEFML COCC(=O)N1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[n-]3)c2[O-])CC1 ZINC000028821588 561966445 /nfs/dbraw/zinc/96/64/45/561966445.db2.gz XXQDQNLYFCJEPH-UHFFFAOYSA-N -2 1 651.469 5.867 1 30 KKEFML Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccn1 ZINC000038155924 562068254 /nfs/dbraw/zinc/06/82/54/562068254.db2.gz MAUXDJHHYHURRU-JGCGQSQUSA-N -2 1 610.798 7.030 1 30 KKEFML CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000049942748 562695604 /nfs/dbraw/zinc/69/56/04/562695604.db2.gz AZRMETISOFEJTD-LRHLLKFHSA-N -2 1 676.876 8.113 1 30 KKEFML C=C(C)[C@@H]1CC[C@]2(C(=O)[N-]S(=O)(=O)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC([O-])=NS(=O)(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000095537990 562754464 /nfs/dbraw/zinc/75/44/64/562754464.db2.gz MUWOUAHJNXFFGU-CCSKKOMLSA-N -2 1 779.078 9.678 1 30 KKEFML C=C(C)[C@@H]1CC[C@]2(C(=O)[N-]S(=O)(=O)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[N-]S(=O)(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000095537990 562754465 /nfs/dbraw/zinc/75/44/65/562754465.db2.gz MUWOUAHJNXFFGU-CCSKKOMLSA-N -2 1 779.078 9.678 1 30 KKEFML Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccnc1 ZINC000100053589 562806416 /nfs/dbraw/zinc/80/64/16/562806416.db2.gz BELREXFXQRQIOE-YTTGMZPUSA-N -2 1 610.798 7.030 1 30 KKEFML Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNCCc1ccccc1)C(=O)C(=O)C3C(C)C)C(=CNCCc1ccccc1)C(=O)C(=O)C2C(C)C ZINC000150540651 562844187 /nfs/dbraw/zinc/84/41/87/562844187.db2.gz LQCGIYUBVIISEP-DQWRGTGXSA-N -2 1 724.898 8.744 1 30 KKEFML CCCCc1nc(SC)c(C(=O)[N-]S(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000026401374 561788477 /nfs/dbraw/zinc/78/84/77/561788477.db2.gz JTZUFUMDNDMARB-UHFFFAOYSA-N -2 1 683.878 5.959 1 30 KKEFML CCCCc1nc(SC)c(C(=O)[N-]S(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000026401374 561788478 /nfs/dbraw/zinc/78/84/78/561788478.db2.gz JTZUFUMDNDMARB-UHFFFAOYSA-N -2 1 683.878 5.959 1 30 KKEFML CCCCc1nc(SCC(F)(F)C(F)(F)CO)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1 ZINC000026474368 561790751 /nfs/dbraw/zinc/79/07/51/561790751.db2.gz PVUXDQKVXWOCNJ-UHFFFAOYSA-N -2 1 674.739 5.597 1 30 KKEFML CCCCc1nc(SCC(F)(F)C(F)(F)CO)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000026474368 561790753 /nfs/dbraw/zinc/79/07/53/561790753.db2.gz PVUXDQKVXWOCNJ-UHFFFAOYSA-N -2 1 674.739 5.597 1 30 KKEFML CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)N(CC)CC)cc1 ZINC000026475312 561790924 /nfs/dbraw/zinc/79/09/24/561790924.db2.gz OPIPSSNTDCXYCI-UHFFFAOYSA-N -2 1 558.726 5.306 1 30 KKEFML CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])N(CC)CC)cc1 ZINC000026475312 561790925 /nfs/dbraw/zinc/79/09/25/561790925.db2.gz OPIPSSNTDCXYCI-UHFFFAOYSA-N -2 1 558.726 5.306 1 30 KKEFML CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)N(c2ccccc2)c2ccccc2)cc1 ZINC000026577291 561801217 /nfs/dbraw/zinc/80/12/17/561801217.db2.gz ZEXCOLSYRUODFL-UHFFFAOYSA-N -2 1 654.814 7.802 1 30 KKEFML CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])N(c2ccccc2)c2ccccc2)cc1 ZINC000026577291 561801219 /nfs/dbraw/zinc/80/12/19/561801219.db2.gz ZEXCOLSYRUODFL-UHFFFAOYSA-N -2 1 654.814 7.802 1 30 KKEFML CCCCc1nc(SC)c(C([O-])=C[S@@](C)=O)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026642619 561807006 /nfs/dbraw/zinc/80/70/06/561807006.db2.gz FDMCYZXZPHMANK-QLKFWGTOSA-N -2 1 652.864 5.617 1 30 KKEFML CCCCc1nc(SC)c(C([O-])=C[S@@](C)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026642619 561807008 /nfs/dbraw/zinc/80/70/08/561807008.db2.gz FDMCYZXZPHMANK-QLKFWGTOSA-N -2 1 652.864 5.617 1 30 KKEFML CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3C(=O)Nc3nnn[n-]3)c(Br)c2c1 ZINC000027705967 561878765 /nfs/dbraw/zinc/87/87/65/561878765.db2.gz MWEPKSPFUPVZEK-UHFFFAOYSA-N -2 1 598.845 5.951 1 30 KKEFML CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3C(=O)Nc3nn[n-]n3)c(Br)c2c1 ZINC000027705967 561878766 /nfs/dbraw/zinc/87/87/66/561878766.db2.gz MWEPKSPFUPVZEK-UHFFFAOYSA-N -2 1 598.845 5.951 1 30 KKEFML Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccn1 ZINC000038155925 562068307 /nfs/dbraw/zinc/06/83/07/562068307.db2.gz MAUXDJHHYHURRU-YTTGMZPUSA-N -2 1 610.798 7.030 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000043569377 562649798 /nfs/dbraw/zinc/64/97/98/562649798.db2.gz WVTXNQGXQGFWGB-IOWSJCHKSA-N -2 1 590.742 6.708 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)C[C@H](F)P(=O)([O-])[O-] ZINC000044145914 562652453 /nfs/dbraw/zinc/65/24/53/562652453.db2.gz MSVXGQOQKOIRKG-BZKUTMRRSA-N -2 1 650.813 8.658 1 30 KKEFML Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000049926742 562694714 /nfs/dbraw/zinc/69/47/14/562694714.db2.gz OXAZRRUBZWFVQY-YTTGMZPUSA-N -2 1 678.795 8.049 1 30 KKEFML CCCOc1ccc2c(c1)C(=O)C(C1=C([O-])c3ccc4c(c3C(=O)C1=O)C=CC(C)(C)O4)=C(C1=C([O-])C(=O)c3c(ccc4c3C=CC(C)(C)O4)C1=O)C2=O ZINC000058468458 562697955 /nfs/dbraw/zinc/69/79/55/562697955.db2.gz JWUJBFUGUHYSJC-UHFFFAOYSA-N -2 1 724.718 7.302 1 30 KKEFML CCCOc1ccc2c(c1)C(=O)C(C1=C([O-])c3ccc4c(c3C(=O)C1=O)C=CC(C)(C)O4)=C(C1=C([O-])c3ccc4c(c3C(=O)C1=O)C=CC(C)(C)O4)C2=O ZINC000058468458 562697956 /nfs/dbraw/zinc/69/79/56/562697956.db2.gz JWUJBFUGUHYSJC-UHFFFAOYSA-N -2 1 724.718 7.302 1 30 KKEFML Cc1cc(SC2=C([O-])O[C@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000072186844 562732972 /nfs/dbraw/zinc/73/29/72/562732972.db2.gz JSCJCOOISNDDDT-YTTGMZPUSA-N -2 1 662.796 8.343 1 30 KKEFML Cc1cc(SC2=C([O-])O[C@@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccn1 ZINC000100053572 562806449 /nfs/dbraw/zinc/80/64/49/562806449.db2.gz UPCXJXYYTWHWLQ-JGCGQSQUSA-N -2 1 594.799 7.325 1 30 KKEFML CC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)C(=C([O-])C(C)C)C(=O)OC2=C([C@@H](CC(=O)[O-])c2ccccc2)C1(C)C ZINC000101706690 562811991 /nfs/dbraw/zinc/81/19/91/562811991.db2.gz BZQMKTCQZSTGQS-RDXDNIQESA-N -2 1 548.720 7.838 1 30 KKEFML CC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C([O-])=C(C(=O)C(C)C)C(=O)OC2=C([C@@H](CC(=O)[O-])c2ccccc2)C1(C)C ZINC000101706690 562811992 /nfs/dbraw/zinc/81/19/92/562811992.db2.gz BZQMKTCQZSTGQS-RDXDNIQESA-N -2 1 548.720 7.838 1 30 KKEFML CCCC(=O)c1c(O)c(CC=C(C)C)c([O-])c(CC2=C([O-])C(C(C)=O)=C(O)[C@](C)(C/C=C(\C)CCC=C(C)C)C2=O)c1O ZINC000102780299 562813325 /nfs/dbraw/zinc/81/33/25/562813325.db2.gz DPDVRLNGFWFYRI-QZKBTIFCSA-N -2 1 594.745 7.722 1 30 KKEFML CCCCCC(=O)c1c(O)c(CC2=C([O-])C(C(C)=O)=C(O)[C@@](C)(C/C=C(\C)CCC=C(C)C)C2=O)c([O-])c2c1OC(C)(C)C=C2 ZINC000102782260 562813330 /nfs/dbraw/zinc/81/33/30/562813330.db2.gz YYYXTPLPLGBZQD-OCMPNSCFSA-N -2 1 620.783 8.473 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)C[C@H](F)P(=O)([O-])[O-] ZINC000169326259 562857748 /nfs/dbraw/zinc/85/77/48/562857748.db2.gz WKQWKIFAZPKSNF-AKGWNBJDSA-N -2 1 690.756 8.974 1 30 KKEFML CC[C@H](C)C(=O)C1=C([O-])[C@]2(CC=C(C)C)C[C@H](CCC(C)(C)O)C(C)(C)C([C@H](CC(=O)[O-])c3ccccc3)=C2OC1=O ZINC000169368838 562864645 /nfs/dbraw/zinc/86/46/45/562864645.db2.gz OHIAYCDXMPSQPG-VDYGIQMHSA-N -2 1 580.762 7.423 1 30 KKEFML CC[C@H](C)C([O-])=C1C(=O)OC2=C([C@H](CC(=O)[O-])c3ccccc3)C(C)(C)[C@@H](CCC(C)(C)O)C[C@@]2(CC=C(C)C)C1=O ZINC000169368838 562864646 /nfs/dbraw/zinc/86/46/46/562864646.db2.gz OHIAYCDXMPSQPG-VDYGIQMHSA-N -2 1 580.762 7.423 1 30 KKEFML COc1ccc(C2=C(C(=O)c3cc(Br)c([O-])c(Br)c3)C(=O)O/C2=C\c2ccc([O-])c(Br)c2)cc1Br ZINC000473129046 562899976 /nfs/dbraw/zinc/89/99/76/562899976.db2.gz FCTTXRUQDDWKQZ-SCDVKCJHSA-N -2 1 729.997 7.391 1 30 KKEFML COc1c(Br)cc(C2=C(C(=O)c3ccc([O-])cc3)C(=O)O/C2=C\c2cc(Br)c([O-])c(Br)c2)cc1Br ZINC000473130799 562900109 /nfs/dbraw/zinc/90/01/09/562900109.db2.gz LQDOLAHKFXECDP-UWVJOHFNSA-N -2 1 729.997 7.391 1 30 KKEFML CC(C)(C)C1CCN(S(=O)(=O)c2ccc3c(c2)C(=N[O-])c2cc(S(=O)(=O)N4CCC(C(C)(C)C)CC4)ccc2C3=N[O-])CC1 ZINC000474607713 562905386 /nfs/dbraw/zinc/90/53/86/562905386.db2.gz JWDSEXPHELYXJT-UHFFFAOYSA-N -2 1 644.860 5.347 1 30 KKEFML CCC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761700 561727952 /nfs/dbraw/zinc/72/79/52/561727952.db2.gz RKKXLJSFTPRDSM-HSZRJFAPSA-N -2 1 506.624 5.609 1 30 KKEFML CCC[C@H](CC(=O)[O-])C1=C2OC(=O)C(=C([O-])CC(C)C)C(=O)[C@@]2(CC=C(C)C)C[C@@H](CC=C(C)C)C1(C)C ZINC000014585303 561739658 /nfs/dbraw/zinc/73/96/58/561739658.db2.gz PJAFIJDUVIZFTB-ULIDOWHDSA-N -2 1 528.730 7.861 1 30 in-vivo KKEFML CCC[C@H](CC(=O)[O-])C1=C2OC(=O)C(C(=O)CC(C)C)=C([O-])[C@@]2(CC=C(C)C)C[C@@H](CC=C(C)C)C1(C)C ZINC000014585303 561739659 /nfs/dbraw/zinc/73/96/59/561739659.db2.gz PJAFIJDUVIZFTB-ULIDOWHDSA-N -2 1 528.730 7.861 1 30 in-vivo KKEFML CCCCc1nc(SC)c(C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000026404479 561789549 /nfs/dbraw/zinc/78/95/49/561789549.db2.gz HHYNSLYWCJJEHR-IDISGSTGSA-N -2 1 657.859 5.494 1 30 KKEFML CCCCc1nc(SC)c(C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000026404479 561789552 /nfs/dbraw/zinc/78/95/52/561789552.db2.gz HHYNSLYWCJJEHR-IDISGSTGSA-N -2 1 657.859 5.494 1 30 KKEFML CCCCc1nc(Sc2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1 ZINC000026470481 561790385 /nfs/dbraw/zinc/79/03/85/561790385.db2.gz VQCNJHCHKUDIRC-UHFFFAOYSA-N -2 1 606.770 6.393 1 30 KKEFML CCCCc1nc(Sc2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000026470481 561790387 /nfs/dbraw/zinc/79/03/87/561790387.db2.gz VQCNJHCHKUDIRC-UHFFFAOYSA-N -2 1 606.770 6.393 1 30 KKEFML CCCc1nc(SC)c(C([O-])=CS(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026578434 561803282 /nfs/dbraw/zinc/80/32/82/561803282.db2.gz WXEOHRSCAYTLIJ-UHFFFAOYSA-N -2 1 716.907 6.322 1 30 KKEFML CCCc1nc(SC)c(C([O-])=CS(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026578434 561803284 /nfs/dbraw/zinc/80/32/84/561803284.db2.gz WXEOHRSCAYTLIJ-UHFFFAOYSA-N -2 1 716.907 6.322 1 30 KKEFML CCCCc1nc(SC)c(C([O-])=C[S@](C)=O)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026642625 561806984 /nfs/dbraw/zinc/80/69/84/561806984.db2.gz FDMCYZXZPHMANK-VZUYHUTRSA-N -2 1 652.864 5.617 1 30 KKEFML CCCCc1nc(SC)c(C([O-])=C[S@](C)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026642625 561806985 /nfs/dbraw/zinc/80/69/85/561806985.db2.gz FDMCYZXZPHMANK-VZUYHUTRSA-N -2 1 652.864 5.617 1 30 KKEFML CN(Cc1cc(Cl)cc(-c2cc(-c3cc(C(F)(F)F)ccc3Cl)c(C#N)c(=O)[n-]2)c1[O-])C(=O)C1CCCCC1 ZINC000028821576 561966408 /nfs/dbraw/zinc/96/64/08/561966408.db2.gz LVGRTPCFTGPHEC-UHFFFAOYSA-N -2 1 578.418 7.563 1 30 KKEFML CC(C)=CC[C@@]1(C)C=Cc2c([O-])c(CC3=C([O-])C(C(=O)C(C)C)=C(O)C(C)(C)C3=O)c(O)c(C(=O)C(C)C)c2O1 ZINC000103541984 560052277 /nfs/dbraw/zinc/05/22/77/560052277.db2.gz XTUNQGGXPRHIOZ-YTTGMZPUSA-N -2 1 552.664 6.458 1 30 biogenic,in-vitro KKEFML CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCCC(C)C)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000043569503 562649795 /nfs/dbraw/zinc/64/97/95/562649795.db2.gz CDGLWRPKEHEWDP-IHLOFXLRSA-N -2 1 569.764 7.159 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCCC)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000043569516 562649821 /nfs/dbraw/zinc/64/98/21/562649821.db2.gz AWEJJSWIKUDSSB-VSGBNLITSA-N -2 1 541.710 6.523 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)C[C@H](O)P(=O)([O-])[O-] ZINC000043628383 562650368 /nfs/dbraw/zinc/65/03/68/562650368.db2.gz UJCRVHXQBCMVRP-BFGHFXMOSA-N -2 1 648.822 7.681 1 30 KKEFML O=C([O-])C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000044361908 562655825 /nfs/dbraw/zinc/65/58/25/562655825.db2.gz KJSVTVPFNQUPKJ-UHFFFAOYSA-N -2 1 614.442 6.162 1 30 KKEFML Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccnc1 ZINC000100053585 562806439 /nfs/dbraw/zinc/80/64/39/562806439.db2.gz BELREXFXQRQIOE-JGCGQSQUSA-N -2 1 610.798 7.030 1 30 KKEFML CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(=C([O-])C(C)C)C(=O)OC2=C([C@@H](CC(=O)[O-])c2ccccc2)C1(C)C ZINC000101706696 562812017 /nfs/dbraw/zinc/81/20/17/562812017.db2.gz BZQMKTCQZSTGQS-ISVMRZDUSA-N -2 1 548.720 7.838 1 30 KKEFML CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C([O-])=C(C(=O)C(C)C)C(=O)OC2=C([C@@H](CC(=O)[O-])c2ccccc2)C1(C)C ZINC000101706696 562812018 /nfs/dbraw/zinc/81/20/18/562812018.db2.gz BZQMKTCQZSTGQS-ISVMRZDUSA-N -2 1 548.720 7.838 1 30 KKEFML Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNC(C)(C)C(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CNC(C)(C)C(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150590288 562846140 /nfs/dbraw/zinc/84/61/40/562846140.db2.gz RAGKDAMCOZYVFA-JZTLMNBPSA-N -3 1 688.774 5.985 1 30 KKEFML O=C(c1ccco1)C1=C(c2cc(Br)c([O-])c(Br)c2)/C(=C/c2ccc([O-])c(Br)c2)OC1=O ZINC000473127323 562899868 /nfs/dbraw/zinc/89/98/68/562899868.db2.gz BBSMBAZDRIQAME-IDUWFGFVSA-N -2 1 611.036 6.213 1 30 KKEFML COc1ccc(C2=C(C(=O)c3ccc([O-])c(Br)c3)C(=O)O/C2=C\c2ccc([O-])c(Br)c2)cc1 ZINC000473132415 562900230 /nfs/dbraw/zinc/90/02/30/562900230.db2.gz RZSPALFIIKVXAK-NHDPSOOVSA-N -2 1 572.205 5.866 1 30 KKEFML CC(C)C[C@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761706 561728105 /nfs/dbraw/zinc/72/81/05/561728105.db2.gz BMLVFCSZGJVQSQ-RUZDIDTESA-N -2 1 520.651 5.855 1 30 KKEFML CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc(SC)c2C(=O)[O-])cc1 ZINC000026481562 561791790 /nfs/dbraw/zinc/79/17/90/561791790.db2.gz WFYTVKFZGPQSNX-UHFFFAOYSA-N -2 1 559.710 5.781 1 30 KKEFML CCCCOC(=O)N=S(=O)([O-])c1ccccc1-c1ccc(Cn2c(CCCC)nc(SC)c2C(=O)[O-])cc1 ZINC000026481562 561791791 /nfs/dbraw/zinc/79/17/91/561791791.db2.gz WFYTVKFZGPQSNX-UHFFFAOYSA-N -2 1 559.710 5.781 1 30 KKEFML CCCCc1nc(SC)c([C@@H](C)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026578030 561802596 /nfs/dbraw/zinc/80/25/96/561802596.db2.gz YVMCKTRCEGFQBI-JOCHJYFZSA-N -2 1 620.797 6.244 1 30 KKEFML CCCCc1nc(SC)c([C@@H](C)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026578030 561802598 /nfs/dbraw/zinc/80/25/98/561802598.db2.gz YVMCKTRCEGFQBI-JOCHJYFZSA-N -2 1 620.797 6.244 1 30 KKEFML Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccs1 ZINC000027987174 561892336 /nfs/dbraw/zinc/89/23/36/561892336.db2.gz XHZHMNLFNUGHTN-WJOKGBTCSA-N -2 1 615.839 7.697 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCCC)cc1)C(=O)C[P@](=O)([O-])O ZINC000043562099 562649747 /nfs/dbraw/zinc/64/97/47/562649747.db2.gz OHOXOKMWWABTKO-HHHXNRCGSA-N -2 1 539.694 6.731 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000043569374 562649768 /nfs/dbraw/zinc/64/97/68/562649768.db2.gz JIPHEQXXLRCPTP-ZWXJPIIXSA-N -2 1 589.754 7.313 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCCC(C)C)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000043569501 562649789 /nfs/dbraw/zinc/64/97/89/562649789.db2.gz CDGLWRPKEHEWDP-LOYHVIPDSA-N -2 1 569.764 7.159 1 30 KKEFML CC(C)Oc1ccc2c(c1)C(=O)C(C1=C([O-])C(=O)c3c(ccc4c3C=CC(C)(C)O4)C1=O)=C(C1=C([O-])c3ccc4c(c3C(=O)C1=O)C=CC(C)(C)O4)C2=O ZINC000058581978 562699913 /nfs/dbraw/zinc/69/99/13/562699913.db2.gz ZVBISPYFMMOSDB-UHFFFAOYSA-N -2 1 724.718 7.300 1 30 KKEFML CC(C)Oc1ccc2c(c1)C(=O)C(C1=C([O-])c3ccc4c(c3C(=O)C1=O)C=CC(C)(C)O4)=C(C1=C([O-])c3ccc4c(c3C(=O)C1=O)C=CC(C)(C)O4)C2=O ZINC000058581978 562699914 /nfs/dbraw/zinc/69/99/14/562699914.db2.gz ZVBISPYFMMOSDB-UHFFFAOYSA-N -2 1 724.718 7.300 1 30 KKEFML O=C(C1=C(c2cc(Br)c([O-])c(Br)c2)/C(=C/c2ccc([O-])c(Br)c2)OC1=O)c1cc(Br)c([O-])c(Br)c1 ZINC000095560696 562763133 /nfs/dbraw/zinc/76/31/33/562763133.db2.gz KCCCPXKQCGHGDT-LMXLVEHLSA-N -3 1 794.866 7.850 1 30 KKEFML O=C(C1=C(c2ccc(O)c(Br)c2)/C(=C/c2cc(Br)c([O-])c(Br)c2)OC1=O)c1cc(Br)c([O-])c(Br)c1 ZINC000095561390 562763384 /nfs/dbraw/zinc/76/33/84/562763384.db2.gz YKAGAUKZQSESET-DVZOWYKESA-N -2 1 794.866 7.850 1 30 KKEFML CCCc1nc(SC)c(C([O-])=CS(=O)(=O)c2ccc(OC)cc2)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000095610978 562784731 /nfs/dbraw/zinc/78/47/31/562784731.db2.gz WLXKEGHTCVIASH-UHFFFAOYSA-N -2 1 746.933 6.331 1 30 KKEFML CCCc1nc(SC)c(C([O-])=CS(=O)(=O)c2ccc(OC)cc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000095610978 562784732 /nfs/dbraw/zinc/78/47/32/562784732.db2.gz WLXKEGHTCVIASH-UHFFFAOYSA-N -2 1 746.933 6.331 1 30 KKEFML C=C(C)[C@@H](C=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 ZINC000101527358 562811269 /nfs/dbraw/zinc/81/12/69/562811269.db2.gz PERYNTNSURMRNO-AAXMREPPSA-N -2 1 588.785 8.525 1 30 KKEFML CCCCCC(=O)c1c(OC)cc([O-])c(O)c1CC1=C([O-])C(C(=O)CCC)=C(O)[C@@](C)(CC=C(C)C)C1=O ZINC000102051370 562812581 /nfs/dbraw/zinc/81/25/81/562812581.db2.gz QGOLECXOLPTDFO-PMERELPUSA-N -2 1 528.642 6.351 1 30 KKEFML CCCC(=O)c1c(O)c(CC2=C([O-])C(C(C)=O)=C(O)[C@@](C)(C/C=C(\C)CCC=C(C)C)C2=O)c([O-])c2c1OC(C)(C)C=C2 ZINC000102782252 562813308 /nfs/dbraw/zinc/81/33/08/562813308.db2.gz YOGGZLWMZHDOQP-DJZSILAUSA-N -2 1 592.729 7.692 1 30 KKEFML Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNCCc1cccs1)C(=O)C(=O)C3C(C)C)C(=CNCCc1cccs1)C(=O)C(=O)C2C(C)C ZINC000150536563 562843962 /nfs/dbraw/zinc/84/39/62/562843962.db2.gz QUIKBWUIHSXFOV-NAZWXXJZSA-N -2 1 736.956 8.867 1 30 KKEFML Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CN[C@@H](C)C(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CN[C@@H](C)C(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150582887 562845597 /nfs/dbraw/zinc/84/55/97/562845597.db2.gz GXGSHYCYQWMIDU-UCWRAEAVSA-N -3 1 660.720 5.204 1 30 KKEFML CC[C@H](C)[C@H](NC=C1C(=O)C(=O)C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)C(=CN[C@H](C(=O)[O-])[C@@H](C)CC)C(=O)C(=O)C4C(C)C)c([O-])c21)C(=O)[O-] ZINC000150590898 562846149 /nfs/dbraw/zinc/84/61/49/562846149.db2.gz XGZYLLMAWQCQAI-NWPPDFHYSA-N -4 1 744.882 7.257 1 30 KKEFML CC[C@H](C)C(=O)C1=C([O-])[C@]2(CC=C(C)C)C[C@H](CC=C(C)C)C(C)(C)C([C@H](CC(=O)[O-])c3ccccc3)=C2OC1=O ZINC000169291001 562851799 /nfs/dbraw/zinc/85/17/99/562851799.db2.gz YXSRTLFORKKWOM-YMDZIHAKSA-N -2 1 562.747 8.228 1 30 KKEFML CC[C@H](C)C([O-])=C1C(=O)OC2=C([C@H](CC(=O)[O-])c3ccccc3)C(C)(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C1=O ZINC000169291001 562851800 /nfs/dbraw/zinc/85/18/00/562851800.db2.gz YXSRTLFORKKWOM-YMDZIHAKSA-N -2 1 562.747 8.228 1 30 KKEFML CCCCNC(=O)N=S(=O)([O-])c1ccccc1-c1ccc(Cn2c(CCCC)nc(SC)c2C(=O)[O-])cc1 ZINC000026468408 561790002 /nfs/dbraw/zinc/79/00/02/561790002.db2.gz GBZHQPCAGQMJRB-UHFFFAOYSA-N -2 1 558.726 5.354 1 30 KKEFML CCCCNC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc(SC)c2C(=O)[O-])cc1 ZINC000026468408 561790003 /nfs/dbraw/zinc/79/00/03/561790003.db2.gz GBZHQPCAGQMJRB-UHFFFAOYSA-N -2 1 558.726 5.354 1 30 KKEFML CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NC(c2ccccc2)c2ccccc2)cc1 ZINC000026577292 561801397 /nfs/dbraw/zinc/80/13/97/561801397.db2.gz NGMCDKOUNYTGHB-UHFFFAOYSA-N -2 1 668.841 7.343 1 30 KKEFML CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NC(c2ccccc2)c2ccccc2)cc1 ZINC000026577292 561801399 /nfs/dbraw/zinc/80/13/99/561801399.db2.gz NGMCDKOUNYTGHB-UHFFFAOYSA-N -2 1 668.841 7.343 1 30 KKEFML CCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCC2CCCCC2)cc1 ZINC000026578066 561802607 /nfs/dbraw/zinc/80/26/07/561802607.db2.gz YSGIAKKTMVFFFK-UHFFFAOYSA-N -2 1 570.737 5.354 1 30 KKEFML CCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCC2CCCCC2)cc1 ZINC000026578066 561802608 /nfs/dbraw/zinc/80/26/08/561802608.db2.gz YSGIAKKTMVFFFK-UHFFFAOYSA-N -2 1 570.737 5.354 1 30 KKEFML CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NC2CCCCC2)cc1 ZINC000026579199 561804337 /nfs/dbraw/zinc/80/43/37/561804337.db2.gz ZPXVWAHYWRQXLS-UHFFFAOYSA-N -2 1 570.737 5.496 1 30 KKEFML CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NC2CCCCC2)cc1 ZINC000026579199 561804339 /nfs/dbraw/zinc/80/43/39/561804339.db2.gz ZPXVWAHYWRQXLS-UHFFFAOYSA-N -2 1 570.737 5.496 1 30 KKEFML COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(O)c(C(=O)[O-])c(/C=N/NC(=S)Nc3ccc(Cl)cc3)cc1CC2 ZINC000028764968 561959311 /nfs/dbraw/zinc/95/93/11/561959311.db2.gz IXWWKLDRSLBCKW-MKNNEFPQSA-N -2 1 674.087 5.039 1 30 KKEFML COc1ccc2c(c1)C(=O)C([O-])=C(C1=C(C3=C([O-])c4ccc(OC)cc4C(=O)C3=O)C(=O)c3ccc4c(c3C1=O)CCC(C)(C)O4)C2=O ZINC000072123761 562724978 /nfs/dbraw/zinc/72/49/78/562724978.db2.gz DXJRDCDDNOYOSI-UHFFFAOYSA-N -2 1 646.604 5.266 1 30 KKEFML COc1ccc2c(c1)C(=O)C(=O)C(C1=C(C3=C([O-])c4ccc(OC)cc4C(=O)C3=O)C(=O)c3c(ccc4c3CCC(C)(C)O4)C1=O)=C2[O-] ZINC000072123761 562724979 /nfs/dbraw/zinc/72/49/79/562724979.db2.gz DXJRDCDDNOYOSI-UHFFFAOYSA-N -2 1 646.604 5.266 1 30 KKEFML CC1(C)C=Cc2c(ccc3c2C(=O)C([O-])=C(C2=C(C4=C([O-])c5ccc6c(c5C(=O)C4=O)C=CC(C)(C)O6)C(=O)c4ccc5c(c4C2=O)C=CC(C)(C)O5)C3=O)O1 ZINC000095535844 562753858 /nfs/dbraw/zinc/75/38/58/562753858.db2.gz DIAPMCYUCQBGSA-UHFFFAOYSA-N -2 1 748.740 7.697 1 30 KKEFML CC1(C)C=Cc2c(ccc3c2C(=O)C(=O)C(C2=C(C4=C([O-])c5ccc6c(c5C(=O)C4=O)C=CC(C)(C)O6)C(=O)c4c(ccc5c4C=CC(C)(C)O5)C2=O)=C3[O-])O1 ZINC000095535844 562753859 /nfs/dbraw/zinc/75/38/59/562753859.db2.gz DIAPMCYUCQBGSA-UHFFFAOYSA-N -2 1 748.740 7.697 1 30 KKEFML CCCCCC(=O)c1c(OC)cc([O-])c(O)c1CC1=C([O-])C(C(=O)CCC)=C(O)[C@](C)(CC=C(C)C)C1=O ZINC000102051362 562812596 /nfs/dbraw/zinc/81/25/96/562812596.db2.gz QGOLECXOLPTDFO-SSEXGKCCSA-N -2 1 528.642 6.351 1 30 KKEFML CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)C[C@](CC)(c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)OC1=O ZINC000150538965 562844100 /nfs/dbraw/zinc/84/41/00/562844100.db2.gz UALVNGSMKABHQE-LBHUVFDKSA-N -2 1 696.807 6.590 1 30 KKEFML Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNCCCCCCCC(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CNCCCCCCCC(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150544707 562844349 /nfs/dbraw/zinc/84/43/49/562844349.db2.gz QMHQPBJBVKIATH-PUHRYQSPSA-N -3 1 800.990 9.109 1 30 KKEFML Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CN[C@H](C(=O)[O-])c1ccccc1)C(=O)C(=O)C3C(C)C)C(=CN[C@H](C(=O)[O-])c1ccccc1)C(=O)C(=O)C2C(C)C ZINC000150547138 562844492 /nfs/dbraw/zinc/84/44/92/562844492.db2.gz YHZWUPFOSGSKER-RNYYWHERSA-N -3 1 784.862 7.910 1 30 KKEFML Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CN[C@@H](CS)C(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CN[C@@H](CS)C(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150581991 562845511 /nfs/dbraw/zinc/84/55/11/562845511.db2.gz XEOIZSNSKWBWQT-GYDWCZOJSA-N -3 1 724.854 5.024 1 30 KKEFML CCCC(=O)c1c(O)c(CC2=C([O-])C(C(C)=O)=C(O)[C@](C)(C/C=C(\C)CCC=C(C)C)C2=O)c([O-])c2c1O[C@](C)(CCC=C(C)C)C=C2 ZINC000150609243 562848234 /nfs/dbraw/zinc/84/82/34/562848234.db2.gz UKQRDKMWMFEWPI-GSAYLHGTSA-N -2 1 660.848 9.419 1 30 KKEFML CCCCc1nc(SCCCCOC(C)=O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1 ZINC000026403870 561789209 /nfs/dbraw/zinc/78/92/09/561789209.db2.gz HASPDSSLPCUTJO-UHFFFAOYSA-N -2 1 644.816 5.677 1 30 KKEFML CCCCc1nc(SCCCCOC(C)=O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000026403870 561789211 /nfs/dbraw/zinc/78/92/11/561789211.db2.gz HASPDSSLPCUTJO-UHFFFAOYSA-N -2 1 644.816 5.677 1 30 KKEFML CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCC2CCCC2)cc1 ZINC000026578068 561802631 /nfs/dbraw/zinc/80/26/31/561802631.db2.gz HMNAZNFDSYYJDN-UHFFFAOYSA-N -2 1 570.737 5.354 1 30 KKEFML CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCC2CCCC2)cc1 ZINC000026578068 561802633 /nfs/dbraw/zinc/80/26/33/561802633.db2.gz HMNAZNFDSYYJDN-UHFFFAOYSA-N -2 1 570.737 5.354 1 30 KKEFML CCCc1nc(SC)c([C@@](O)(Cc2ccccc2)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026578644 561803681 /nfs/dbraw/zinc/80/36/81/561803681.db2.gz WAMWWAFDBORYFI-QNGWXLTQSA-N -2 1 698.867 6.180 1 30 KKEFML CCCc1nc(SC)c([C@@](O)(Cc2ccccc2)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026578644 561803682 /nfs/dbraw/zinc/80/36/82/561803682.db2.gz WAMWWAFDBORYFI-QNGWXLTQSA-N -2 1 698.867 6.180 1 30 KKEFML CCCCc1nc(SC)c([C@@](O)(C(=O)[O-])C(F)(F)F)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026579127 561804251 /nfs/dbraw/zinc/80/42/51/561804251.db2.gz UJRMSYVTUQGXJW-WJOKGBTCSA-N -2 1 690.766 5.890 1 30 KKEFML CCCCc1nc(SC)c([C@@](O)(C(=O)[O-])C(F)(F)F)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026579127 561804252 /nfs/dbraw/zinc/80/42/52/561804252.db2.gz UJRMSYVTUQGXJW-WJOKGBTCSA-N -2 1 690.766 5.890 1 30 KKEFML N#Cc1c(=O)[n-]c(-c2cc(Cl)cc(CNC(=O)C3CCCCC3)c2[O-])cc1-c1cc(C(F)(F)F)ccc1Cl ZINC000028821577 561966382 /nfs/dbraw/zinc/96/63/82/561966382.db2.gz GQDRYADBJIAZGH-UHFFFAOYSA-N -2 1 564.391 6.808 1 30 KKEFML COC1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[n-]3)c2[O-])CC1 ZINC000028821583 561966440 /nfs/dbraw/zinc/96/64/40/561966440.db2.gz PCMHZCSKRGSJMA-UHFFFAOYSA-N -2 1 608.444 7.188 1 30 KKEFML CN1C/C(=C\c2ccc([O-])c(Br)c2)C(=O)/C(=C/c2cc(Br)c([O-])c(Br)c2)C1 ZINC000029051793 561994460 /nfs/dbraw/zinc/99/44/60/561994460.db2.gz XPAVDMZYRDQBEQ-PCSLFHOQSA-N -2 1 558.064 5.367 1 30 KKEFML 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@@](C/C=C(\C)C(=O)[O-])(C3=O)[C@@]14O2 ZINC000095911588 560057982 /nfs/dbraw/zinc/05/79/82/560057982.db2.gz AGLFUQQNMWKHEY-SAWBTQAISA-N -2 1 562.659 5.543 1 30 biogenic,in-vitro KKEFML CCCCCCCCCNC(=S)N/N=C/c1cc2c(c(O)c1C(=O)[O-])-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(O)c(C)c([O-])cc1C3=O ZINC000049589027 562664849 /nfs/dbraw/zinc/66/48/49/562664849.db2.gz KLHYWSXORWLCMP-AIMOZCANSA-N -2 1 689.787 5.614 1 30 KKEFML CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccsc2C(=O)[O-])n[n-]1 ZINC000049781435 562683070 /nfs/dbraw/zinc/68/30/70/562683070.db2.gz IPYSLWNCHIOLRH-UHFFFAOYSA-N -2 1 503.709 7.866 1 30 KKEFML CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccsc2C(=O)[O-])[n-]n1 ZINC000049781435 562683071 /nfs/dbraw/zinc/68/30/71/562683071.db2.gz IPYSLWNCHIOLRH-UHFFFAOYSA-N -2 1 503.709 7.866 1 30 KKEFML 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 562759032 /nfs/dbraw/zinc/75/90/32/562759032.db2.gz BQXDWZQXORQBLV-HLUWLTKXSA-N -2 1 798.900 5.815 1 30 in-vivo KKEFML CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(=C([O-])CC(C)C)C(=O)OC2=C([C@@H](CC(=O)[O-])c2ccccc2)C1(C)C ZINC000101164743 562809569 /nfs/dbraw/zinc/80/95/69/562809569.db2.gz SBJGFRHLHVBLNS-AWYDNWMNSA-N -2 1 562.747 8.228 1 30 KKEFML CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C([O-])=C(C(=O)CC(C)C)C(=O)OC2=C([C@@H](CC(=O)[O-])c2ccccc2)C1(C)C ZINC000101164743 562809570 /nfs/dbraw/zinc/80/95/70/562809570.db2.gz SBJGFRHLHVBLNS-AWYDNWMNSA-N -2 1 562.747 8.228 1 30 KKEFML CCC[C@H](CC(=O)[O-])C1=C2OC(=O)C(=C([O-])CC(C)C)C(=O)[C@]2(CC=C(C)C)C[C@H](CC=C(C)C)C1(C)C ZINC000101164776 562809572 /nfs/dbraw/zinc/80/95/72/562809572.db2.gz PJAFIJDUVIZFTB-MODXFSQWSA-N -2 1 528.730 7.861 1 30 in-vivo KKEFML CCC[C@H](CC(=O)[O-])C1=C2OC(=O)C(C(=O)CC(C)C)=C([O-])[C@]2(CC=C(C)C)C[C@H](CC=C(C)C)C1(C)C ZINC000101164776 562809573 /nfs/dbraw/zinc/80/95/73/562809573.db2.gz PJAFIJDUVIZFTB-MODXFSQWSA-N -2 1 528.730 7.861 1 30 in-vivo KKEFML CCC[C@H](CC(=O)[O-])C1=C2OC(=O)C(=C([O-])CC(C)C)C(=O)[C@@]2(CC=C(C)C)C[C@H](CC=C(C)C)C1(C)C ZINC000101164787 562809602 /nfs/dbraw/zinc/80/96/02/562809602.db2.gz PJAFIJDUVIZFTB-MEYXWREJSA-N -2 1 528.730 7.861 1 30 in-vivo KKEFML CCC[C@H](CC(=O)[O-])C1=C2OC(=O)C(C(=O)CC(C)C)=C([O-])[C@@]2(CC=C(C)C)C[C@H](CC=C(C)C)C1(C)C ZINC000101164787 562809603 /nfs/dbraw/zinc/80/96/03/562809603.db2.gz PJAFIJDUVIZFTB-MEYXWREJSA-N -2 1 528.730 7.861 1 30 in-vivo KKEFML CCc1c(Cc2ccccc2)nc(SCc2ccc(Cc3cccc(C(=O)CC(=O)C(=O)[O-])c3)cc2)[n-]c1=O ZINC000102057541 562812638 /nfs/dbraw/zinc/81/26/38/562812638.db2.gz IYPLUAIJXJNYCR-VEILYXNESA-N -2 1 540.641 5.515 1 30 KKEFML CCCCCC(=O)c1c(O)c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c([O-])c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144982149 562836813 /nfs/dbraw/zinc/83/68/13/562836813.db2.gz MGYPPJDPKOINHV-UIOOFZCWSA-N -3 1 624.730 8.377 1 30 KKEFML CCCC(=O)c1c(O)c(C/C=C(\C)CCC=C(C)C)c([O-])c(CC2=C([O-])C(C(C)=O)=C(O)[C@](C)(C/C=C(\C)CCC=C(C)C)C2=O)c1O ZINC000150609262 562848243 /nfs/dbraw/zinc/84/82/43/562848243.db2.gz YSQMAFQGVXTTLL-RSJCVUCISA-N -2 1 662.864 9.449 1 30 KKEFML C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)[C@](C)(O)C5=C/C=N\OCC)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C ZINC000299845719 562889542 /nfs/dbraw/zinc/88/95/42/562889542.db2.gz TVENPOSWJXPMLV-OPWISBBCSA-N -2 1 637.737 6.508 1 30 KKEFML O=S(=O)(c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N3CCCCCCCC3)ccc1C2=N[O-])N1CCCCCCCC1 ZINC000474606879 562905349 /nfs/dbraw/zinc/90/53/49/562905349.db2.gz HZXDSVZCYQSULN-UHFFFAOYSA-N -2 1 616.806 5.143 1 30 KKEFML C=C(C)[C@@H]1CC[C@]2(C(=O)NCC[N@H+](C)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 ZINC000653744914 562910306 /nfs/dbraw/zinc/91/03/06/562910306.db2.gz AETVCIXQRTWGFN-AWFFXWOISA-N -2 1 672.951 8.168 1 30 KKEFML CC(C)[C@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761704 561727994 /nfs/dbraw/zinc/72/79/94/561727994.db2.gz IEBXGLCCSIIGCP-RUZDIDTESA-N -2 1 506.624 5.465 1 30 KKEFML CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2cccs2)cc1 ZINC000026577143 561801079 /nfs/dbraw/zinc/80/10/79/561801079.db2.gz WYZDASKCZVLKHX-UHFFFAOYSA-N -2 1 584.745 5.425 1 30 KKEFML CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2cccs2)cc1 ZINC000026577143 561801082 /nfs/dbraw/zinc/80/10/82/561801082.db2.gz WYZDASKCZVLKHX-UHFFFAOYSA-N -2 1 584.745 5.425 1 30 KKEFML CCCCc1nc(SC)c([C@@](O)(C(=O)[O-])C(F)(F)F)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCC2CCCCC2)cc1 ZINC000026577481 561801690 /nfs/dbraw/zinc/80/16/90/561801690.db2.gz VXWQAJIHWWDSFU-WJOKGBTCSA-N -2 1 696.814 6.270 1 30 KKEFML CCCCc1nc(SC)c([C@@](O)(C(=O)[O-])C(F)(F)F)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCC2CCCCC2)cc1 ZINC000026577481 561801692 /nfs/dbraw/zinc/80/16/92/561801692.db2.gz VXWQAJIHWWDSFU-WJOKGBTCSA-N -2 1 696.814 6.270 1 30 KKEFML CCCc1nc(SC)c([C@@](O)(C(=O)[O-])c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026579437 561804742 /nfs/dbraw/zinc/80/47/42/561804742.db2.gz PWKBTHNPYPRDRT-PSXMRANNSA-N -2 1 684.840 5.986 1 30 KKEFML CCCc1nc(SC)c([C@@](O)(C(=O)[O-])c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026579437 561804743 /nfs/dbraw/zinc/80/47/43/561804743.db2.gz PWKBTHNPYPRDRT-PSXMRANNSA-N -2 1 684.840 5.986 1 30 KKEFML CCCCc1nc(SC)c(C([O-])=CS(C)(=O)=O)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026642612 561806972 /nfs/dbraw/zinc/80/69/72/561806972.db2.gz MOXXOIOQYFIEPP-UHFFFAOYSA-N -2 1 668.863 5.283 1 30 KKEFML CCCCc1nc(SC)c(C([O-])=CS(C)(=O)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026642612 561806973 /nfs/dbraw/zinc/80/69/73/561806973.db2.gz MOXXOIOQYFIEPP-UHFFFAOYSA-N -2 1 668.863 5.283 1 30 KKEFML CC(C)=CCc1c([O-])c(CC2=C([O-])C(C(=O)C(C)C)=C(O)C(C)(C)C2=O)c(O)c(C(=O)C(C)C)c1O ZINC000100072507 560053590 /nfs/dbraw/zinc/05/35/90/560053590.db2.gz SBVAYWWFCDLDFH-UHFFFAOYSA-N -2 1 500.588 5.152 1 30 biogenic,in-vitro KKEFML CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)C(=O)C[P@](=O)([O-])O ZINC000043569505 562649776 /nfs/dbraw/zinc/64/97/76/562649776.db2.gz CAPIWTOPWXNGNR-LJAQVGFWSA-N -2 1 567.748 7.367 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCCCCC)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000043569412 562649813 /nfs/dbraw/zinc/64/98/13/562649813.db2.gz RNBGRVYUFKXXCC-LOYHVIPDSA-N -2 1 569.764 7.303 1 30 KKEFML C=C[C@]1(C)C[C@@H](OC(=O)[N-]C(=O)c2ccc(OC)cc2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1OP(=O)([O-])[O-] ZINC000049695602 562670789 /nfs/dbraw/zinc/67/07/89/562670789.db2.gz GZHHDLUSGYFMMR-AWLOPIQPSA-N -3 1 577.611 5.042 1 30 KKEFML O=C([O-])C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc([N-]S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1 ZINC000049889498 562692175 /nfs/dbraw/zinc/69/21/75/562692175.db2.gz SBTFIMVNOOOWIT-UHFFFAOYSA-N -2 1 630.441 6.041 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000049942729 562695600 /nfs/dbraw/zinc/69/56/00/562695600.db2.gz FUTZVAJLUKDWAV-ZWXJPIIXSA-N -2 1 688.765 7.649 1 30 KKEFML CC1(C)C=Cc2c(ccc3c2C(=O)C(=O)C(C2=C(C4=C([O-])c5ccc6c(c5C(=O)C4=O)C=CC(C)(C)O6)C(=O)c4ccccc4C2=O)=C3[O-])O1 ZINC000058590481 562700326 /nfs/dbraw/zinc/70/03/26/562700326.db2.gz AWIDFYYHQRSCCL-UHFFFAOYSA-N -2 1 666.638 6.513 1 30 KKEFML CC1(C)C=Cc2c(ccc3c2C(=O)C([O-])=C(C2=C(C4=C([O-])C(=O)c5c6c(ccc5C4=O)OC(C)(C)C=C6)C(=O)c4ccccc4C2=O)C3=O)O1 ZINC000058590481 562700327 /nfs/dbraw/zinc/70/03/27/562700327.db2.gz AWIDFYYHQRSCCL-UHFFFAOYSA-N -2 1 666.638 6.513 1 30 KKEFML O=C([O-])c1ccc(C(=O)/C(=C\c2ccc([O-])c(Br)c2)SCc2ccc(Br)cc2)cc1 ZINC000064503523 562706057 /nfs/dbraw/zinc/70/60/57/562706057.db2.gz AXCRZSURSDQFNW-CIAFOILYSA-N -2 1 548.252 6.773 1 30 KKEFML NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=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 ZINC000095611303 562784950 /nfs/dbraw/zinc/78/49/50/562784950.db2.gz AIFYLXJYJQBTPV-UHFFFAOYSA-N -2 1 809.498 5.843 1 30 KKEFML CN=C(Nc1ccc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)[O-])c3)cc2c1 ZINC000095615017 562787013 /nfs/dbraw/zinc/78/70/13/562787013.db2.gz CIUCBGKVITYNMZ-UHFFFAOYSA-N -3 1 792.679 7.808 1 30 KKEFML CC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)C(=C([O-])CC(C)C)C(=O)OC2=C([C@@H](CC(=O)[O-])c2ccccc2)C1(C)C ZINC000101164733 562809575 /nfs/dbraw/zinc/80/95/75/562809575.db2.gz SBJGFRHLHVBLNS-USUMGCFOSA-N -2 1 562.747 8.228 1 30 KKEFML CC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C([O-])=C(C(=O)CC(C)C)C(=O)OC2=C([C@@H](CC(=O)[O-])c2ccccc2)C1(C)C ZINC000101164733 562809576 /nfs/dbraw/zinc/80/95/76/562809576.db2.gz SBJGFRHLHVBLNS-USUMGCFOSA-N -2 1 562.747 8.228 1 30 KKEFML CCCC(=O)c1c(O)c(CC=C(C)C)c([O-])c(CC2=C([O-])C(C(C)=O)=C(O)[C@@](C)(C/C=C(\C)CCC=C(C)C)C2=O)c1O ZINC000102780302 562813306 /nfs/dbraw/zinc/81/33/06/562813306.db2.gz DPDVRLNGFWFYRI-UPPZAUMGSA-N -2 1 594.745 7.722 1 30 KKEFML CC(C)C(=O)c1c(O)c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c([O-])c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144972439 562836720 /nfs/dbraw/zinc/83/67/20/562836720.db2.gz ADZKZVSFVGKKPU-GOTSBHOMSA-N -3 1 596.676 7.453 1 30 KKEFML CC(C)C(=O)c1c(O)c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c([O-])c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144972632 562836739 /nfs/dbraw/zinc/83/67/39/562836739.db2.gz ADZKZVSFVGKKPU-ZRZAMGCNSA-N -3 1 596.676 7.453 1 30 KKEFML CC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)C[C@](CC)(c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)OC1=O ZINC000150538968 562844103 /nfs/dbraw/zinc/84/41/03/562844103.db2.gz UALVNGSMKABHQE-BNHMMOKISA-N -2 1 696.807 6.590 1 30 KKEFML Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CN[C@@H](CC(C)C)C(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CN[C@@H](CC(C)C)C(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150599548 562847017 /nfs/dbraw/zinc/84/70/17/562847017.db2.gz FVXAUHOXSUNASL-UTYXLWGOSA-N -3 1 744.882 7.257 1 30 KKEFML CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C[C@@H](O)P(=O)([O-])[O-] ZINC000014166990 541109712 /nfs/dbraw/zinc/10/97/12/541109712.db2.gz IDMZMUPFKUHHDG-NCTHBJFUSA-N -2 1 615.792 8.217 1 30 KKEFML CCC[C@H](CC(=O)[O-])C1=C2OC(=O)C(=C([O-])CC(C)C)C(=O)[C@]2(CC=C(C)C)C[C@@H](CC=C(C)C)C1(C)C ZINC000014585307 561739654 /nfs/dbraw/zinc/73/96/54/561739654.db2.gz PJAFIJDUVIZFTB-PQDHALMWSA-N -2 1 528.730 7.861 1 30 in-vivo KKEFML CCC[C@H](CC(=O)[O-])C1=C2OC(=O)C(C(=O)CC(C)C)=C([O-])[C@]2(CC=C(C)C)C[C@@H](CC=C(C)C)C1(C)C ZINC000014585307 561739655 /nfs/dbraw/zinc/73/96/55/561739655.db2.gz PJAFIJDUVIZFTB-PQDHALMWSA-N -2 1 528.730 7.861 1 30 in-vivo KKEFML C=C[C@@](O)(C(=O)[O-])c1c(SC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026578642 561803701 /nfs/dbraw/zinc/80/37/01/561803701.db2.gz SMIIEHWYLWAFLM-YTTGMZPUSA-N -2 1 634.780 5.124 1 30 KKEFML C=C[C@@](O)(C(=O)[O-])c1c(SC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026578642 561803703 /nfs/dbraw/zinc/80/37/03/561803703.db2.gz SMIIEHWYLWAFLM-YTTGMZPUSA-N -2 1 634.780 5.124 1 30 KKEFML CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCCCC2 ZINC000027411630 561856381 /nfs/dbraw/zinc/85/63/81/561856381.db2.gz QWFUVXWNTBYMHA-DEOSSOPVSA-N -2 1 520.651 5.999 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000049942728 562695591 /nfs/dbraw/zinc/69/55/91/562695591.db2.gz FUTZVAJLUKDWAV-ROJLCIKYSA-N -2 1 688.765 7.649 1 30 KKEFML N#Cc1ccccc1S(=O)(=O)[N-]c1cccc([C@@H](c2c([O-])c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000100764398 562807742 /nfs/dbraw/zinc/80/77/42/562807742.db2.gz RNFKSXVTGNVQBR-VWLOTQADSA-N -2 1 504.608 5.219 1 30 KKEFML CCCC(=O)c1c(O)c(CC2=C([O-])C(C(C)=O)=C(O)[C@@](C)(C/C=C(\C)CCC=C(C)C)C2=O)c([O-])c2c1O[C@@](C)(CCC=C(C)C)C=C2 ZINC000150609249 562848220 /nfs/dbraw/zinc/84/82/20/562848220.db2.gz UKQRDKMWMFEWPI-CWYRNLHTSA-N -2 1 660.848 9.419 1 30 KKEFML Cc1c(CC(=O)[O-])cc2ccc(F)cc2c1-c1ccc([N-]S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000205730348 562875816 /nfs/dbraw/zinc/87/58/16/562875816.db2.gz KVQHALWQQBSPMU-UHFFFAOYSA-N -2 1 585.497 7.420 1 30 KKEFML CCCCCC(=O)c1c(O)c([C@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C ZINC000473131316 562900114 /nfs/dbraw/zinc/90/01/14/562900114.db2.gz ONHJVOVFAJTQMC-FCHUYYIVSA-N -2 1 678.863 8.207 1 30 KKEFML O=C(C1=C(c2ccc(O)c(Br)c2)/C(=C/c2cc(Br)c([O-])c(Br)c2)OC1=O)c1ccc([O-])c(Br)c1 ZINC000473131949 562900217 /nfs/dbraw/zinc/90/02/17/562900217.db2.gz QETQSFVQMVUVPH-GXHLCREISA-N -2 1 715.970 7.088 1 30 KKEFML CC(C)=CCC[C@@H](C)/C=C\[C@@H]1CC2=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 ZINC000100076727 291910451 /nfs/dbraw/zinc/91/04/51/291910451.db2.gz UGOKGDVNXQLGMD-PLMWTVLASA-N -2 1 602.812 8.915 1 30 biogenic,in-vitro KKEFML CCCCc1nc(SC)c([C@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCC2CCCCC2)cc1 ZINC000026577484 561801709 /nfs/dbraw/zinc/80/17/09/561801709.db2.gz LQNMKRDJZMOCNM-YTTGMZPUSA-N -2 1 642.844 5.728 1 30 KKEFML CCCCc1nc(SC)c([C@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCC2CCCCC2)cc1 ZINC000026577484 561801711 /nfs/dbraw/zinc/80/17/11/561801711.db2.gz LQNMKRDJZMOCNM-YTTGMZPUSA-N -2 1 642.844 5.728 1 30 KKEFML CCCc1nc(SC)c([C@](O)(CC)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026577480 561801718 /nfs/dbraw/zinc/80/17/18/561801718.db2.gz VHKABADSXRJRMN-JGCGQSQUSA-N -2 1 636.796 5.348 1 30 KKEFML CCCc1nc(SC)c([C@](O)(CC)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026577480 561801720 /nfs/dbraw/zinc/80/17/20/561801720.db2.gz VHKABADSXRJRMN-JGCGQSQUSA-N -2 1 636.796 5.348 1 30 KKEFML CCCCc1nc(SC)c(C([O-])=CS(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026577917 561802485 /nfs/dbraw/zinc/80/24/85/561802485.db2.gz WUIBJVOTGUUPHL-UHFFFAOYSA-N -2 1 730.934 6.712 1 30 KKEFML CCCCc1nc(SC)c(C([O-])=CS(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026577917 561802487 /nfs/dbraw/zinc/80/24/87/561802487.db2.gz WUIBJVOTGUUPHL-UHFFFAOYSA-N -2 1 730.934 6.712 1 30 KKEFML Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccs1 ZINC000038155911 562068049 /nfs/dbraw/zinc/06/80/49/562068049.db2.gz PVVRVBOTTLOKPO-HKBQPEDESA-N -2 1 599.840 7.991 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000043569371 562649810 /nfs/dbraw/zinc/64/98/10/562649810.db2.gz JIPHEQXXLRCPTP-ROJLCIKYSA-N -2 1 589.754 7.313 1 30 KKEFML N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1 ZINC000049678025 562668418 /nfs/dbraw/zinc/66/84/18/562668418.db2.gz GRFFQKXASKXRNH-UHFFFAOYSA-N -2 1 541.010 5.001 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)C(=O)C[P@](=O)([O-])O ZINC000049942743 562695583 /nfs/dbraw/zinc/69/55/83/562695583.db2.gz BYQMWONZCVQTFR-WJOKGBTCSA-N -2 1 686.749 7.857 1 30 KKEFML CCCCCCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2nc(-c3ccc(-c4cc(C(=O)[O-])on4)cc3)[nH]c2-c2ccc(C=CC(=O)[O-])cc2)cc1 ZINC000095541990 562756445 /nfs/dbraw/zinc/75/64/45/562756445.db2.gz HGCOXELBRWEQRV-OQIGUVFWSA-N -2 1 770.971 11.472 1 30 KKEFML N#CN=C(Nc1ccc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)[O-])c3)cc2c1 ZINC000095543145 562757105 /nfs/dbraw/zinc/75/71/05/562757105.db2.gz URNRALATPBURMB-UHFFFAOYSA-N -3 1 803.662 7.659 1 30 KKEFML C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)[C@@](C)(O)C5=C/C=N\OCC)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C ZINC000096929394 562803069 /nfs/dbraw/zinc/80/30/69/562803069.db2.gz TVENPOSWJXPMLV-SVMVTLBKSA-N -2 1 637.737 6.508 1 30 KKEFML C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3[C@@H](O)C(=O)C=C[C@@]23c2cc(O)c3c(=O)cc(O)cc-3o2)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000102004544 562812542 /nfs/dbraw/zinc/81/25/42/562812542.db2.gz NNBNXABSIDFNHX-WGFFGOEQSA-N -2 1 574.714 5.684 1 30 KKEFML CCCCCC(=O)c1c(O)c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c([O-])c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144982365 562836776 /nfs/dbraw/zinc/83/67/76/562836776.db2.gz MGYPPJDPKOINHV-WMPKNSHKSA-N -3 1 624.730 8.377 1 30 KKEFML CC(C)CC(=O)c1c(O)c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c([O-])c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144977773 562836787 /nfs/dbraw/zinc/83/67/87/562836787.db2.gz ROKXEHQOCJKODG-DQEYMECFSA-N -3 1 610.703 7.843 1 30 KKEFML CCCC(=O)c1c(O)c(CC2=C([O-])C(C(C)=O)=C(O)[C@](C)(C/C=C(\C)CCC=C(C)C)C2=O)c([O-])c2c1O[C@@](C)(CCC=C(C)C)C=C2 ZINC000150609237 562848226 /nfs/dbraw/zinc/84/82/26/562848226.db2.gz UKQRDKMWMFEWPI-XYTHINDFSA-N -2 1 660.848 9.419 1 30 KKEFML CCCC(=O)c1c(O)c(CC2=C([O-])C(C(C)=O)=C(O)[C@@](C)(C/C=C(\C)CCC=C(C)C)C2=O)c([O-])c2c1O[C@](C)(CCC=C(C)C)C=C2 ZINC000150609254 562848223 /nfs/dbraw/zinc/84/82/23/562848223.db2.gz UKQRDKMWMFEWPI-IQVLDFQTSA-N -2 1 660.848 9.419 1 30 KKEFML COc1c(Br)cc(C2=C(C(=O)c3ccc([O-])c(Br)c3)C(=O)O/C2=C\c2ccc([O-])c(Br)c2)cc1Br ZINC000473127310 562899840 /nfs/dbraw/zinc/89/98/40/562899840.db2.gz AXPQPUWYHCSONZ-SCDVKCJHSA-N -2 1 729.997 7.391 1 30 KKEFML CCCC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761702 561728054 /nfs/dbraw/zinc/72/80/54/561728054.db2.gz UZZNRAUXEFSJJZ-XMMPIXPASA-N -2 1 520.651 5.999 1 30 KKEFML CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCC2CCCCC2)cc1 ZINC000026576739 561800563 /nfs/dbraw/zinc/80/05/63/561800563.db2.gz PWYVIYBVJXZUQY-UHFFFAOYSA-N -2 1 584.764 5.744 1 30 KKEFML CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCC2CCCCC2)cc1 ZINC000026576739 561800564 /nfs/dbraw/zinc/80/05/64/561800564.db2.gz PWYVIYBVJXZUQY-UHFFFAOYSA-N -2 1 584.764 5.744 1 30 KKEFML CCCCc1nc(SC)c(C([O-])=CC(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026577345 561801362 /nfs/dbraw/zinc/80/13/62/561801362.db2.gz YDUDUNZINOBJNN-UHFFFAOYSA-N -2 1 662.834 6.191 1 30 KKEFML CCCCc1nc(SC)c(C([O-])=CC(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026577345 561801364 /nfs/dbraw/zinc/80/13/64/561801364.db2.gz YDUDUNZINOBJNN-UHFFFAOYSA-N -2 1 662.834 6.191 1 30 KKEFML CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026577293 561801406 /nfs/dbraw/zinc/80/14/06/561801406.db2.gz HZYOSGATJGQXLX-UHFFFAOYSA-N -2 1 592.743 5.754 1 30 KKEFML CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026577293 561801408 /nfs/dbraw/zinc/80/14/08/561801408.db2.gz HZYOSGATJGQXLX-UHFFFAOYSA-N -2 1 592.743 5.754 1 30 KKEFML CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCC2CCCCC2)cc1 ZINC000026577478 561801736 /nfs/dbraw/zinc/80/17/36/561801736.db2.gz APPXUHSHUNYXAJ-UHFFFAOYSA-N -2 1 598.791 6.134 1 30 KKEFML CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCC2CCCCC2)cc1 ZINC000026577478 561801737 /nfs/dbraw/zinc/80/17/37/561801737.db2.gz APPXUHSHUNYXAJ-UHFFFAOYSA-N -2 1 598.791 6.134 1 30 KKEFML CCCCc1nc(SC)c([C@H](O)CC(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026578033 561802589 /nfs/dbraw/zinc/80/25/89/561802589.db2.gz UHLYVAXYXPBSFB-AREMUKBSSA-N -2 1 636.796 5.564 1 30 KKEFML CCCCc1nc(SC)c([C@H](O)CC(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026578033 561802591 /nfs/dbraw/zinc/80/25/91/561802591.db2.gz UHLYVAXYXPBSFB-AREMUKBSSA-N -2 1 636.796 5.564 1 30 KKEFML CCCCc1nc(SC)c([C@@H](O)CC(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026578032 561802662 /nfs/dbraw/zinc/80/26/62/561802662.db2.gz UHLYVAXYXPBSFB-SANMLTNESA-N -2 1 636.796 5.564 1 30 KKEFML CCCCc1nc(SC)c([C@@H](O)CC(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026578032 561802663 /nfs/dbraw/zinc/80/26/63/561802663.db2.gz UHLYVAXYXPBSFB-SANMLTNESA-N -2 1 636.796 5.564 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OC)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000043569469 562649807 /nfs/dbraw/zinc/64/98/07/562649807.db2.gz NTUITPWAHFMEDD-IZZNHLLZSA-N -2 1 513.656 5.742 1 30 KKEFML Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000049926740 562694730 /nfs/dbraw/zinc/69/47/30/562694730.db2.gz OXAZRRUBZWFVQY-JGCGQSQUSA-N -2 1 678.795 8.049 1 30 KKEFML CCCCCCCC/C=C\CCCCCCCCOC(=O)Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-] ZINC000064540141 562707640 /nfs/dbraw/zinc/70/76/40/562707640.db2.gz QPIWNDACRKAGBP-KTKRTIGZSA-N -2 1 567.668 6.564 1 30 KKEFML CC1(C)CCc2c(ccc3c2C(=O)C(=O)C(C2=C(C4=C([O-])c5ccc6c(c5C(=O)C4=O)CCC(C)(C)O6)C(=O)c4ccccc4C2=O)=C3[O-])O1 ZINC000072123776 562724944 /nfs/dbraw/zinc/72/49/44/562724944.db2.gz HJNLWPJFWBJDDO-UHFFFAOYSA-N -2 1 670.670 6.352 1 30 KKEFML CC1(C)CCc2c(ccc3c2C(=O)C([O-])=C(C2=C(C4=C([O-])C(=O)c5c(ccc6c5CCC(C)(C)O6)C4=O)C(=O)c4ccccc4C2=O)C3=O)O1 ZINC000072123776 562724945 /nfs/dbraw/zinc/72/49/45/562724945.db2.gz HJNLWPJFWBJDDO-UHFFFAOYSA-N -2 1 670.670 6.352 1 30 KKEFML CC1(C)C=Cc2c(ccc3c2C(=O)C([O-])=C(C2=C(C4=C([O-])c5ccc6c(c5C(=O)C4=O)C=CC(C)(C)O6)C(=O)c4ccc5c(c4C2=O)CCC(C)(C)O5)C3=O)O1 ZINC000095535845 562753845 /nfs/dbraw/zinc/75/38/45/562753845.db2.gz UIVVAUBNXGNWQF-UHFFFAOYSA-N -2 1 750.756 7.617 1 30 KKEFML CC1(C)C=Cc2c(ccc3c2C(=O)C(=O)C(C2=C(C4=C([O-])c5ccc6c(c5C(=O)C4=O)C=CC(C)(C)O6)C(=O)c4c(ccc5c4CCC(C)(C)O5)C2=O)=C3[O-])O1 ZINC000095535845 562753846 /nfs/dbraw/zinc/75/38/46/562753846.db2.gz UIVVAUBNXGNWQF-UHFFFAOYSA-N -2 1 750.756 7.617 1 30 KKEFML CCCCCCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2nc(-c3ccc(C4=NO[C@@H](C(=O)[O-])C4)cc3)[nH]c2-c2ccc(C=CC(=O)[O-])cc2)cc1 ZINC000095609989 562784120 /nfs/dbraw/zinc/78/41/20/562784120.db2.gz XWAWRLLRDPZTQI-PTSNVBGSSA-N -2 1 772.987 10.697 1 30 KKEFML 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 562787456 /nfs/dbraw/zinc/78/74/56/562787456.db2.gz BQXDWZQXORQBLV-FSAMOSOUSA-N -2 1 798.900 5.815 1 30 in-vivo KKEFML Cc1cc(SC2=C([O-])O[C@@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccnc1 ZINC000100053737 562806443 /nfs/dbraw/zinc/80/64/43/562806443.db2.gz LMEVSFRGFZMJDZ-JGCGQSQUSA-N -2 1 594.799 7.325 1 30 KKEFML CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C([O-])[C@]([C@H](CC(=O)[O-])c3ccccc3)(C2=O)C1(C)C ZINC000101718783 562812043 /nfs/dbraw/zinc/81/20/43/562812043.db2.gz IPZCGYQWRAPXMH-MZWPSQNQSA-N -2 1 562.747 7.556 1 30 KKEFML CC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@]([C@H](CC(=O)[O-])c3ccccc3)(C(=O)C(C(=O)CC(C)C)=C2[O-])C1(C)C ZINC000101718783 562812044 /nfs/dbraw/zinc/81/20/44/562812044.db2.gz IPZCGYQWRAPXMH-MZWPSQNQSA-N -2 1 562.747 7.556 1 30 KKEFML C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@@H](C[C@H](O)C(C)(C)O)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O ZINC000102268581 562813089 /nfs/dbraw/zinc/81/30/89/562813089.db2.gz YLWXNRUZQJAHRN-PJJKSNAWSA-N -2 1 636.826 7.080 1 30 KKEFML C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@@H](C[C@@H](O)C(C)(C)O)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O ZINC000102268584 562813095 /nfs/dbraw/zinc/81/30/95/562813095.db2.gz YLWXNRUZQJAHRN-QHWLLRMVSA-N -2 1 636.826 7.080 1 30 KKEFML CCCC(=O)c1c(O)c(CC2=C([O-])C(C(C)=O)=C(O)[C@](C)(C/C=C(\C)CCC=C(C)C)C2=O)c([O-])c2c1OC(C)(C)C=C2 ZINC000102782247 562813318 /nfs/dbraw/zinc/81/33/18/562813318.db2.gz YOGGZLWMZHDOQP-CIPJZLJOSA-N -2 1 592.729 7.692 1 30 KKEFML CCCC(=O)c1c(O)c(C/C=C(\C)CCC=C(C)C)c([O-])c(CC2=C([O-])C(C(C)=O)=C(O)[C@@](C)(C/C=C(\C)CCC=C(C)C)C2=O)c1O ZINC000150609267 562848231 /nfs/dbraw/zinc/84/82/31/562848231.db2.gz YSQMAFQGVXTTLL-OASYNEHYSA-N -2 1 662.864 9.449 1 30 KKEFML CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(=C([O-])C(C)C)C(=O)OC2=C([C@H](CC(=O)[O-])c2ccccc2)C1(C)C ZINC000195214383 562871559 /nfs/dbraw/zinc/87/15/59/562871559.db2.gz BZQMKTCQZSTGQS-ACHOWJBZSA-N -2 1 548.720 7.838 1 30 KKEFML CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C([O-])=C(C(=O)C(C)C)C(=O)OC2=C([C@H](CC(=O)[O-])c2ccccc2)C1(C)C ZINC000195214383 562871560 /nfs/dbraw/zinc/87/15/60/562871560.db2.gz BZQMKTCQZSTGQS-ACHOWJBZSA-N -2 1 548.720 7.838 1 30 KKEFML COc1ccc(C2=C(C(=O)c3ccc([O-])c(Br)c3)C(=O)O/C2=C\c2ccc([O-])c(Br)c2)cc1Br ZINC000473129698 562900062 /nfs/dbraw/zinc/90/00/62/562900062.db2.gz IHPSWAXNHJDACC-NKVSQWTQSA-N -2 1 651.101 6.628 1 30 KKEFML CC(C)C(=O)c1c(O)c(CC2=C([O-])C(C)(C)C(=O)C(=C([O-])C(C)C)C2=O)c([O-])c(CC2=C([O-])C(C(=O)C(C)C)=C(O)C(C)(C)C2=O)c1O ZINC000150355131 291912113 /nfs/dbraw/zinc/91/21/13/291912113.db2.gz IGABZFRXHFBVJP-UHFFFAOYSA-N -4 1 668.736 5.644 1 30 biogenic,in-vitro KKEFML CCC[C@H](CC(=O)[O-])C1=C2OC(=O)C(=C([O-])[C@H](C)CC)C(=O)[C@@]2(CC=C(C)C)C[C@@H](CC=C(C)C)C1(C)C ZINC000014585313 561739661 /nfs/dbraw/zinc/73/96/61/561739661.db2.gz YCKXZLNJJBVOJD-UEYIHRBJSA-N -2 1 528.730 7.861 1 30 KKEFML CCC[C@H](CC(=O)[O-])C1=C2OC(=O)C(C(=O)[C@H](C)CC)=C([O-])[C@@]2(CC=C(C)C)C[C@@H](CC=C(C)C)C1(C)C ZINC000014585313 561739662 /nfs/dbraw/zinc/73/96/62/561739662.db2.gz YCKXZLNJJBVOJD-UEYIHRBJSA-N -2 1 528.730 7.861 1 30 KKEFML CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CN3CCN(c4ccccn4)CC3)c2C(=O)[O-])cc1 ZINC000026377960 561782566 /nfs/dbraw/zinc/78/25/66/561782566.db2.gz PSGPBOMLKUNVCB-UHFFFAOYSA-N -2 1 674.824 5.386 1 30 KKEFML CCCCOC(=O)N=S(=O)([O-])c1ccccc1-c1ccc(Cn2c(CCC)nc(CN3CCN(c4ccccn4)CC3)c2C(=O)[O-])cc1 ZINC000026377960 561782568 /nfs/dbraw/zinc/78/25/68/561782568.db2.gz PSGPBOMLKUNVCB-UHFFFAOYSA-N -2 1 674.824 5.386 1 30 KKEFML CCCCc1nc(SCCCCO)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1 ZINC000026403873 561789238 /nfs/dbraw/zinc/78/92/38/561789238.db2.gz XQBUHTSATCLSSG-UHFFFAOYSA-N -2 1 602.779 5.106 1 30 KKEFML CCCCc1nc(SCCCCO)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000026403873 561789239 /nfs/dbraw/zinc/78/92/39/561789239.db2.gz XQBUHTSATCLSSG-UHFFFAOYSA-N -2 1 602.779 5.106 1 30 KKEFML CCCCc1nc(SC)c(C(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000026404486 561789524 /nfs/dbraw/zinc/78/95/24/561789524.db2.gz HHYNSLYWCJJEHR-JIPXPUAJSA-N -2 1 657.859 5.494 1 30 KKEFML CCCCc1nc(SC)c(C(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000026404486 561789526 /nfs/dbraw/zinc/78/95/26/561789526.db2.gz HHYNSLYWCJJEHR-JIPXPUAJSA-N -2 1 657.859 5.494 1 30 KKEFML CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026577546 561801656 /nfs/dbraw/zinc/80/16/56/561801656.db2.gz BFZNLNWLXDQTOV-UHFFFAOYSA-N -2 1 578.716 5.364 1 30 KKEFML CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026577546 561801658 /nfs/dbraw/zinc/80/16/58/561801658.db2.gz BFZNLNWLXDQTOV-UHFFFAOYSA-N -2 1 578.716 5.364 1 30 KKEFML CCCCc1nc(SC)c([C@](O)(C(=O)[O-])C(F)(F)F)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCC2CCCCC2)cc1 ZINC000026577482 561801701 /nfs/dbraw/zinc/80/17/01/561801701.db2.gz VXWQAJIHWWDSFU-HKBQPEDESA-N -2 1 696.814 6.270 1 30 KKEFML CCCCc1nc(SC)c([C@](O)(C(=O)[O-])C(F)(F)F)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCC2CCCCC2)cc1 ZINC000026577482 561801702 /nfs/dbraw/zinc/80/17/02/561801702.db2.gz VXWQAJIHWWDSFU-HKBQPEDESA-N -2 1 696.814 6.270 1 30 KKEFML C=C[C@](O)(C(=O)[O-])c1c(SC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026578643 561803657 /nfs/dbraw/zinc/80/36/57/561803657.db2.gz SMIIEHWYLWAFLM-JGCGQSQUSA-N -2 1 634.780 5.124 1 30 KKEFML C=C[C@](O)(C(=O)[O-])c1c(SC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026578643 561803658 /nfs/dbraw/zinc/80/36/58/561803658.db2.gz SMIIEHWYLWAFLM-JGCGQSQUSA-N -2 1 634.780 5.124 1 30 KKEFML CCCc1nc(SC)c([C@@](O)(C(=O)[O-])C(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026579269 561804499 /nfs/dbraw/zinc/80/44/99/561804499.db2.gz QFTCERSOCVIPAO-MGBGTMOVSA-N -2 1 650.823 5.594 1 30 KKEFML CCCc1nc(SC)c([C@@](O)(C(=O)[O-])C(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026579269 561804500 /nfs/dbraw/zinc/80/45/00/561804500.db2.gz QFTCERSOCVIPAO-MGBGTMOVSA-N -2 1 650.823 5.594 1 30 KKEFML CC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCCCC2 ZINC000027411635 561856478 /nfs/dbraw/zinc/85/64/78/561856478.db2.gz QWFUVXWNTBYMHA-XMMPIXPASA-N -2 1 520.651 5.999 1 30 KKEFML Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccs1 ZINC000038155910 562068145 /nfs/dbraw/zinc/06/81/45/562068145.db2.gz PVVRVBOTTLOKPO-WJOKGBTCSA-N -2 1 599.840 7.991 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OC)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000043569471 562649816 /nfs/dbraw/zinc/64/98/16/562649816.db2.gz NTUITPWAHFMEDD-UIOOFZCWSA-N -2 1 513.656 5.742 1 30 KKEFML CCCCCCC[C@@H]1c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)[C@]1(C)CC(=O)N(C)C)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)cc3C ZINC000049757196 562675653 /nfs/dbraw/zinc/67/56/53/562675653.db2.gz RDFTUVJAQXQAKR-MHBRKDDOSA-N -2 1 695.905 8.432 1 30 KKEFML CCC(CC)(c1ccc(/C=C/C([O-])(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2ccc(CC(=O)[O-])c(F)c2)c(C)c1 ZINC000059353868 562701967 /nfs/dbraw/zinc/70/19/67/562701967.db2.gz URXAORZDUZDLDK-BUHFOSPRSA-N -2 1 596.583 8.712 1 30 in-vitro KKEFML CCCCc1nc(SC)c(C([O-])=C(CCC)S(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000095544665 562757758 /nfs/dbraw/zinc/75/77/58/562757758.db2.gz YTFOXGDRBMEHLX-PGUFJCEWSA-N -2 1 773.015 7.881 1 30 KKEFML CCCCc1nc(SC)c(C([O-])=C(CCC)S(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000095544665 562757759 /nfs/dbraw/zinc/75/77/59/562757759.db2.gz YTFOXGDRBMEHLX-PGUFJCEWSA-N -2 1 773.015 7.881 1 30 KKEFML CC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)C[C@@](CC)(c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)OC1=O ZINC000150538972 562844106 /nfs/dbraw/zinc/84/41/06/562844106.db2.gz UALVNGSMKABHQE-KUFVUHJUSA-N -2 1 696.807 6.590 1 30 KKEFML CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)C[C@@](CC)(c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)OC1=O ZINC000150538970 562844111 /nfs/dbraw/zinc/84/41/11/562844111.db2.gz UALVNGSMKABHQE-IKYOIFQTSA-N -2 1 696.807 6.590 1 30 KKEFML CC[C@H](C)C(=O)C1=C([O-])[C@]2(CC=C(C)C)C[C@H](CCC(C)(C)OC(=O)C(F)(F)F)C(C)(C)C([C@H](CC(=O)[O-])c3ccccc3)=C2OC1=O ZINC000169358756 562863997 /nfs/dbraw/zinc/86/39/97/562863997.db2.gz BMWVMBQWKCPABF-CFVCVSFASA-N -2 1 676.769 8.536 1 30 KKEFML CC[C@H](C)C([O-])=C1C(=O)OC2=C([C@H](CC(=O)[O-])c3ccccc3)C(C)(C)[C@@H](CCC(C)(C)OC(=O)C(F)(F)F)C[C@@]2(CC=C(C)C)C1=O ZINC000169358756 562863998 /nfs/dbraw/zinc/86/39/98/562863998.db2.gz BMWVMBQWKCPABF-CFVCVSFASA-N -2 1 676.769 8.536 1 30 KKEFML CCCCCC(=O)c1c(O)c(CC2=C([O-])C(C(=O)CCC)=C(O)[C@@](C)(CC=C(C)C)C2=O)c([O-])c(CC2=C([O-])C(C(=O)CCC)=C(O)[C@@](C)(CC=C(C)C)C2=O)c1O ZINC000653738867 562909887 /nfs/dbraw/zinc/90/98/87/562909887.db2.gz AQSRTPZHEQCMQD-ZYBCLOSLSA-N -3 1 804.974 9.529 1 30 KKEFML CC(C)=CCC/C(C)=C/Cc1c([O-])c(CC2=C([O-])C(C(=O)C(C)C)=C(O)C(C)(C)C2=O)c(O)c(C(=O)C(C)C)c1O ZINC000103568123 291909931 /nfs/dbraw/zinc/90/99/31/291909931.db2.gz DLHDQCUNWHXCBT-CPNJWEJPSA-N -2 1 568.707 6.878 1 30 biogenic,in-vitro KKEFML CC(C)[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761703 561728006 /nfs/dbraw/zinc/72/80/06/561728006.db2.gz IEBXGLCCSIIGCP-VWLOTQADSA-N -2 1 506.624 5.465 1 30 KKEFML CCCCc1nc(SC)c(C(=O)N[C@H](C(=O)[O-])[C@H](C)CC)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000026404485 561789611 /nfs/dbraw/zinc/78/96/11/561789611.db2.gz HHYNSLYWCJJEHR-ZBLYBZFDSA-N -2 1 657.859 5.494 1 30 KKEFML CCCCc1nc(SC)c(C(=O)N[C@H](C(=O)[O-])[C@H](C)CC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000026404485 561789614 /nfs/dbraw/zinc/78/96/14/561789614.db2.gz HHYNSLYWCJJEHR-ZBLYBZFDSA-N -2 1 657.859 5.494 1 30 KKEFML CCCCc1nc(Sc2cccs2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1 ZINC000026470474 561790423 /nfs/dbraw/zinc/79/04/23/561790423.db2.gz MQSFWPYTBIRINV-UHFFFAOYSA-N -2 1 612.799 6.454 1 30 KKEFML CCCCc1nc(Sc2cccs2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCCC)cc1 ZINC000026470474 561790425 /nfs/dbraw/zinc/79/04/25/561790425.db2.gz MQSFWPYTBIRINV-UHFFFAOYSA-N -2 1 612.799 6.454 1 30 KKEFML CCCCc1nc(SC)c([C@@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026577485 561801647 /nfs/dbraw/zinc/80/16/47/561801647.db2.gz RQNPAXNBHPAQKT-JGCGQSQUSA-N -2 1 636.796 5.348 1 30 KKEFML CCCCc1nc(SC)c([C@@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026577485 561801650 /nfs/dbraw/zinc/80/16/50/561801650.db2.gz RQNPAXNBHPAQKT-JGCGQSQUSA-N -2 1 636.796 5.348 1 30 KKEFML CCCCCC[C@@](O)(C(=O)[O-])c1c(SC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026579523 561804836 /nfs/dbraw/zinc/80/48/36/561804836.db2.gz BMYFJXHJGSAHDW-BHVANESWSA-N -2 1 692.904 6.908 1 30 KKEFML CCCCCC[C@@](O)(C(=O)[O-])c1c(SC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000026579523 561804838 /nfs/dbraw/zinc/80/48/38/561804838.db2.gz BMYFJXHJGSAHDW-BHVANESWSA-N -2 1 692.904 6.908 1 30 KKEFML CC(=O)N1CCC(C(=O)NCc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[n-]3)c2[O-])CC1 ZINC000028821579 561966399 /nfs/dbraw/zinc/96/63/99/561966399.db2.gz HDCCFRZARJMJEW-UHFFFAOYSA-N -2 1 607.416 5.899 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)C[P@](=O)([O-])O ZINC000043562098 562649740 /nfs/dbraw/zinc/64/97/40/562649740.db2.gz XKKOJCGPMJRZNE-RUZDIDTESA-N -2 1 511.640 5.951 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)C[P@](=O)([O-])O ZINC000043562124 562649751 /nfs/dbraw/zinc/64/97/51/562649751.db2.gz DJUYSPCVHHZHKT-HKBQPEDESA-N -2 1 587.738 7.521 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)C[P@](=O)([O-])O ZINC000043562116 562649756 /nfs/dbraw/zinc/64/97/56/562649756.db2.gz DJUYSPCVHHZHKT-WJOKGBTCSA-N -2 1 587.738 7.521 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000043569380 562649772 /nfs/dbraw/zinc/64/97/72/562649772.db2.gz WVTXNQGXQGFWGB-CONSDPRKSA-N -2 1 590.742 6.708 1 30 KKEFML CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCCCCC)cc1)[C@@H](O)C[P@](=O)([O-])O ZINC000043569414 562649801 /nfs/dbraw/zinc/64/98/01/562649801.db2.gz RNBGRVYUFKXXCC-IHLOFXLRSA-N -2 1 569.764 7.303 1 30 KKEFML CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@H](O)C[P@](=O)([O-])O ZINC000049942747 562695587 /nfs/dbraw/zinc/69/55/87/562695587.db2.gz AZRMETISOFEJTD-QWOOXDRHSA-N -2 1 676.876 8.113 1 30 KKEFML CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-] ZINC000064539961 562707625 /nfs/dbraw/zinc/70/76/25/562707625.db2.gz QBQYPRYCWDLYRD-KTKRTIGZSA-N -2 1 537.642 5.954 1 30 KKEFML Cc1cc(SC2=C([O-])O[C@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccnc1 ZINC000100053741 562806430 /nfs/dbraw/zinc/80/64/30/562806430.db2.gz LMEVSFRGFZMJDZ-YTTGMZPUSA-N -2 1 594.799 7.325 1 30 KKEFML CCCCCCCCOc1ccc(-c2nnc([C@@](C)(N)COP(=O)([O-])[O-])s2)cc1C(F)(F)F ZINC000103238265 562819168 /nfs/dbraw/zinc/81/91/68/562819168.db2.gz HUMSNEXMXSTWBK-IBGZPJMESA-N -2 1 511.503 5.246 1 30 KKEFML CC(C)C(=O)c1c(O)c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c([O-])c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144972803 562836746 /nfs/dbraw/zinc/83/67/46/562836746.db2.gz ADZKZVSFVGKKPU-DHIUTWEWSA-N -3 1 596.676 7.453 1 30 KKEFML CC(C)CC(=O)c1c(O)c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c([O-])c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144978195 562836840 /nfs/dbraw/zinc/83/68/40/562836840.db2.gz ROKXEHQOCJKODG-JWQCQUIFSA-N -3 1 610.703 7.843 1 30 KKEFML Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNCCCCC(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CNCCCCC(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150577737 562845382 /nfs/dbraw/zinc/84/53/82/562845382.db2.gz TYDUNJSZYPEPIB-MFYXSQMNSA-N -3 1 716.828 6.768 1 30 KKEFML O=C(C1=C(c2cc(Br)c([O-])c(Br)c2)/C(=C/c2ccc([O-])c(Br)c2)OC1=O)c1ccc([O-])c(Br)c1 ZINC000473129616 562900001 /nfs/dbraw/zinc/90/00/01/562900001.db2.gz HUQPYUYTQWIVIT-SWNXQHNESA-N -3 1 715.970 7.088 1 30 KKEFML