smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292039 1070955667 /nfs/dbraw/zinc/95/56/67/1070955667.db2.gz WQOUMRROBOJZLD-UOWMXVQPSA-N 1 0 597.627 6.141 50 30 KKEARO CC(C)(C)c1cc[n+](C(C(=O)c2ccc(Cl)s2)C(=S)Nc2ccc(SC(F)F)cc2)cc1 ZINC000014359826 1070978825 /nfs/dbraw/zinc/97/88/25/1070978825.db2.gz IEESNSAOTDRBLT-UHFFFAOYSA-O 1 0 512.092 7.352 50 30 KKEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1ccnc2ccccc21 ZINC000245237561 1071254145 /nfs/dbraw/zinc/25/41/45/1071254145.db2.gz NPMIODMZVRTOMZ-LPOMREIJSA-N 1 0 555.143 7.975 50 30 KKEARO CC[N@@H+]1CCC[C@@H]1CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=Nc1ccc(OC)cc1 ZINC000254296047 1072845390 /nfs/dbraw/zinc/84/53/90/1072845390.db2.gz XBTAQGWXKUEPFQ-VLKQBRHVSA-N 1 0 527.690 6.363 50 30 KKEARO C=CCn1c(=O)c(=CC=C2C=CN(CC)c3ccccc32)sc1=Cc1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CC ZINC000059222208 193892041 /nfs/dbraw/zinc/89/20/41/193892041.db2.gz BAFXUZNYSUCUTI-VZKGTFHRSA-N 1 0 600.833 8.614 50 30 KKEARO Cc1c(CCOC(=O)c2ccc(Cl)cc2Cl)sc[n+]1CC(=O)c1ccc(Br)cc1 ZINC000003205285 552304560 /nfs/dbraw/zinc/30/45/60/552304560.db2.gz KKKVDCVSNJMFES-UHFFFAOYSA-N 1 0 514.248 5.696 50 30 KKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1Cc1ccccc1 ZINC000005351292 552498342 /nfs/dbraw/zinc/49/83/42/552498342.db2.gz KCYCVRUCVJFQLN-UHFFFAOYSA-N 1 0 545.690 7.150 50 30 KKEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](OC(=O)[C@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccc(OC)cc21 ZINC000008431280 553022666 /nfs/dbraw/zinc/02/26/66/553022666.db2.gz KHTBQXMEHFNCNM-OEIIGFEWSA-N 1 0 512.694 6.726 50 30 KKEARO COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)C[NH2+]CCc3c[nH]c4ccc(OC)cc34)c3ccccc23)cc1 ZINC000008757880 553137071 /nfs/dbraw/zinc/13/70/71/553137071.db2.gz WBWBHSRDAFPYAV-FFODHNNBSA-N 1 0 523.633 5.229 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000008902292 553182814 /nfs/dbraw/zinc/18/28/14/553182814.db2.gz CTXZKNLSJGXQFU-NPJIAGGLSA-N 1 0 504.627 5.502 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccc(Br)c1 ZINC000008987376 553196619 /nfs/dbraw/zinc/19/66/19/553196619.db2.gz UKLNPICEFYUIKF-DEOSSOPVSA-N 1 0 529.475 5.322 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(F)cc3)cc2)c1 ZINC000008996221 553197147 /nfs/dbraw/zinc/19/71/47/553197147.db2.gz YRLVPKFETQGISU-HHHXNRCGSA-N 1 0 502.586 5.243 50 30 KKEARO CCOc1ccc(C[C@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)C[N+]2(C)CCCCC2)cc1OCC ZINC000009033707 553201682 /nfs/dbraw/zinc/20/16/82/553201682.db2.gz QJBGSJAOQRQHMG-MHZLTWQESA-N 1 0 539.737 5.580 50 30 biogenic KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009065208 553205763 /nfs/dbraw/zinc/20/57/63/553205763.db2.gz PJPNYKGQEKNGEQ-CJJGVWJISA-N 1 0 518.654 5.893 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009123048 553212278 /nfs/dbraw/zinc/21/22/78/553212278.db2.gz LRDAHYZHZUUOFL-HHHXNRCGSA-N 1 0 529.593 5.012 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000009176412 553216142 /nfs/dbraw/zinc/21/61/42/553216142.db2.gz ARDJRIWMJWEEDY-ONQGDUAMSA-N 1 0 524.658 5.035 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009177203 553216448 /nfs/dbraw/zinc/21/64/48/553216448.db2.gz LAAVDVGZDFEZNZ-MIOXIQPJSA-N 1 0 528.649 5.346 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009240514 553226083 /nfs/dbraw/zinc/22/60/83/553226083.db2.gz WDLZYJDHJVOITP-DHJMZRGKSA-N 1 0 502.659 5.094 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(O)cc1 ZINC000009312300 553240333 /nfs/dbraw/zinc/24/03/33/553240333.db2.gz CQZQRICXUAOGMF-TXTDGAROSA-N 1 0 514.622 5.043 50 30 KKEARO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000009312951 553240746 /nfs/dbraw/zinc/24/07/46/553240746.db2.gz PAVMNULEVWRBCP-LGGPFLRQSA-N 1 0 526.633 5.119 50 30 KKEARO COc1cccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009313063 553240983 /nfs/dbraw/zinc/24/09/83/553240983.db2.gz IURHMKDFFVVRDN-MUUNZHRXSA-N 1 0 514.622 5.113 50 30 KKEARO Cc1ccc(S(=O)(=O)N[C@H]2c3cccc4cccc(c34)[C@@H]2Sc2nncn2[NH+]=C2CCCC2)cc1 ZINC000009428631 553260562 /nfs/dbraw/zinc/26/05/62/553260562.db2.gz HBWBAACCGRNOOS-DQEYMECFSA-N 1 0 503.653 5.384 50 30 KKEARO COC(=O)C(=CNNc1[nH+]cc(C(F)(F)F)cc1Cl)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12 ZINC000012950199 553428347 /nfs/dbraw/zinc/42/83/47/553428347.db2.gz WQMKCPWHNNAVOV-YNRSOXIXSA-N 1 0 590.311 7.119 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(O)c1 ZINC000013552892 553470949 /nfs/dbraw/zinc/47/09/49/553470949.db2.gz XAIGWPSSHGMZQA-MUUNZHRXSA-N 1 0 514.622 5.200 50 30 KKEARO CC(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000013685423 553485122 /nfs/dbraw/zinc/48/51/22/553485122.db2.gz KOKHMMWSJBZRGK-VWLOTQADSA-N 1 0 505.622 5.100 50 30 KKEARO Cc1cc(C)c(/N=C2\[C@H]([NH+]3CCCCC3)C3(CCCCC3)C(=S)N2c2cccc(C(F)(F)F)c2)c(C)c1 ZINC000015861778 553537890 /nfs/dbraw/zinc/53/78/90/553537890.db2.gz ROEANYSMJLBQAO-VDSCTPRRSA-N 1 0 527.700 8.313 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016731022 553576873 /nfs/dbraw/zinc/57/68/73/553576873.db2.gz TVEHBOBGQAUHIK-AREMUKBSSA-N 1 0 512.622 5.323 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000016732864 553577752 /nfs/dbraw/zinc/57/77/52/553577752.db2.gz MPZPVESKYLZZBY-HHHXNRCGSA-N 1 0 508.659 5.574 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000016733127 553577911 /nfs/dbraw/zinc/57/79/11/553577911.db2.gz WRDZRBXFYAWCHW-HSZRJFAPSA-N 1 0 503.426 5.478 50 30 KKEARO COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)C[NH2+]CCc3c[nH]c4ccc(F)cc34)c3ccccc23)cc1 ZINC000016957678 553585426 /nfs/dbraw/zinc/58/54/26/553585426.db2.gz GBKLCYGBVNXGEY-UJZCAVEWSA-N 1 0 511.597 5.360 50 30 KKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](CCOc3ccccc3)CC2)c1Cc1ccccc1 ZINC000020133360 553592319 /nfs/dbraw/zinc/59/23/19/553592319.db2.gz QLUIYMAVAVFTBE-UHFFFAOYSA-N 1 0 501.634 5.459 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccccc2OC)cc1Cl ZINC000020133852 553592491 /nfs/dbraw/zinc/59/24/91/553592491.db2.gz HCGZCJVEKOZKAR-DEOSSOPVSA-N 1 0 501.023 5.058 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000020149635 553594660 /nfs/dbraw/zinc/59/46/60/553594660.db2.gz UYOZMRWDYOUBIP-AREMUKBSSA-N 1 0 513.078 6.172 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OC)cc2)cc1Cl ZINC000020149949 553594919 /nfs/dbraw/zinc/59/49/19/553594919.db2.gz BIDPJWNZIMIUNP-XMMPIXPASA-N 1 0 501.023 5.058 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)cc1 ZINC000020171593 553602078 /nfs/dbraw/zinc/60/20/78/553602078.db2.gz OBJGKHCFPASYGR-MUUNZHRXSA-N 1 0 514.622 5.200 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020219476 553615034 /nfs/dbraw/zinc/61/50/34/553615034.db2.gz LBUMMHRCLIGZTA-HHHXNRCGSA-N 1 0 524.658 5.191 50 30 KKEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000070699593 553616561 /nfs/dbraw/zinc/61/65/61/553616561.db2.gz KEAJPYUYLCEFRT-ILWJDZBQSA-N 1 0 515.694 5.160 50 30 biogenic KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(F)cc1 ZINC000020231112 553617554 /nfs/dbraw/zinc/61/75/54/553617554.db2.gz RSJMXSOULHMWDP-MUUNZHRXSA-N 1 0 516.613 5.633 50 30 KKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020233740 553619359 /nfs/dbraw/zinc/61/93/59/553619359.db2.gz YMHSLMZZATUJET-LJAQVGFWSA-N 1 0 512.650 5.666 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000019938451 553637711 /nfs/dbraw/zinc/63/77/11/553637711.db2.gz QRRWHQRIIGJUFJ-KCWXNJEJSA-N 1 0 526.633 5.722 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000019938452 553637774 /nfs/dbraw/zinc/63/77/74/553637774.db2.gz QRRWHQRIIGJUFJ-PBBNMVCDSA-N 1 0 526.633 5.722 50 30 KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020395299 553645758 /nfs/dbraw/zinc/64/57/58/553645758.db2.gz NSDUWMOTOCGWJX-CCLHPLFOSA-N 1 0 506.643 5.109 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020438411 553648912 /nfs/dbraw/zinc/64/89/12/553648912.db2.gz BJVOPXZIQDVXLG-RBTNQOKQSA-N 1 0 520.670 5.499 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020057890 553671352 /nfs/dbraw/zinc/67/13/52/553671352.db2.gz JELNASRSQUKFFS-NDEPHWFRSA-N 1 0 514.622 5.113 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(F)cc1 ZINC000020064679 553674975 /nfs/dbraw/zinc/67/49/75/553674975.db2.gz AYSBIFSHDLOEQX-NDEPHWFRSA-N 1 0 516.613 5.633 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(F)cc1 ZINC000020064681 553675458 /nfs/dbraw/zinc/67/54/58/553675458.db2.gz AYSBIFSHDLOEQX-MUUNZHRXSA-N 1 0 516.613 5.633 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000020081756 553680712 /nfs/dbraw/zinc/68/07/12/553680712.db2.gz MYUSLYCFSMBHGU-NDEPHWFRSA-N 1 0 533.068 6.148 50 30 KKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020082213 553680921 /nfs/dbraw/zinc/68/09/21/553680921.db2.gz KYCXJKNZBBNZLU-GDLZYMKVSA-N 1 0 512.650 5.666 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1cccs1 ZINC000020101152 553686855 /nfs/dbraw/zinc/68/68/55/553686855.db2.gz YXRJCSYGRQZYFT-AREMUKBSSA-N 1 0 504.652 5.556 50 30 KKEARO CCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020102022 553687323 /nfs/dbraw/zinc/68/73/23/553687323.db2.gz WUGMJCKVGRCALP-AREMUKBSSA-N 1 0 519.649 5.492 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(Cl)cc1 ZINC000020102972 553687708 /nfs/dbraw/zinc/68/77/08/553687708.db2.gz WXPDNEINFVUVKP-NDEPHWFRSA-N 1 0 533.068 6.148 50 30 KKEARO CN(C)c1ccc(C(=[NH+]C(C2CCCCC2)(C2CCCCC2)C2CCCCC2)c2ccc(N(C)C)cc2)cc1 ZINC000095481002 553701701 /nfs/dbraw/zinc/70/17/01/553701701.db2.gz LBNIKEMUFXCBAD-UHFFFAOYSA-N 1 0 527.841 9.136 50 30 KKEARO COc1ccc(/N=C2/c3ccccc3N(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000022938989 553768153 /nfs/dbraw/zinc/76/81/53/553768153.db2.gz ZUJUWJSIYQTUNL-NMSHJFGGSA-N 1 0 516.645 5.527 50 30 KKEARO Oc1ccccc1/C(=N/CCC[NH+](CCC/N=C(/c1ccccc1)c1ccccc1O)CCC/N=C(/c1ccccc1)c1ccccc1O)c1ccccc1 ZINC000097943413 553768478 /nfs/dbraw/zinc/76/84/78/553768478.db2.gz TXWXBHOXYWGUMY-GZWVAELSSA-N 1 0 728.937 9.188 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000024080758 553788467 /nfs/dbraw/zinc/78/84/67/553788467.db2.gz IOEGZGDCTYAIRA-HSZRJFAPSA-N 1 0 515.448 5.076 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Br)cc2)cc1C ZINC000024081229 553788784 /nfs/dbraw/zinc/78/87/84/553788784.db2.gz QBFFQUUAXRCCBJ-DEOSSOPVSA-N 1 0 529.475 5.466 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000024080908 553788807 /nfs/dbraw/zinc/78/88/07/553788807.db2.gz CVOYOGGXAPMWNE-MHZLTWQESA-N 1 0 506.687 6.001 50 30 KKEARO COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)ccc1OCCC(C)C ZINC000024192993 553790009 /nfs/dbraw/zinc/79/00/09/553790009.db2.gz VJWAPKPOAGGQOC-SANMLTNESA-N 1 0 506.599 5.006 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)ccc1OC ZINC000025181054 553805000 /nfs/dbraw/zinc/80/50/00/553805000.db2.gz CWQZWIRRHDZYKN-HHHXNRCGSA-N 1 0 508.659 5.574 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000025181080 553805060 /nfs/dbraw/zinc/80/50/60/553805060.db2.gz MAUBOQSPRSHYIF-VWLOTQADSA-N 1 0 517.497 6.864 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000025181212 553805276 /nfs/dbraw/zinc/80/52/76/553805276.db2.gz APOSJELJUQNMRX-HHHXNRCGSA-N 1 0 520.670 5.652 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000097951723 553810857 /nfs/dbraw/zinc/81/08/57/553810857.db2.gz OXPVWAUNZUSFAL-PMERELPUSA-N 1 0 540.704 6.402 50 30 KKEARO COc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000097951731 553810886 /nfs/dbraw/zinc/81/08/86/553810886.db2.gz VOOTVXCEJTWUNX-LJAQVGFWSA-N 1 0 544.648 5.121 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccc(Cl)c(Cl)c3)cc2)c1 ZINC000097952306 553814794 /nfs/dbraw/zinc/81/47/94/553814794.db2.gz FCNGBLQCLBBTDG-SANMLTNESA-N 1 0 539.459 6.021 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000097953965 553820325 /nfs/dbraw/zinc/82/03/25/553820325.db2.gz ATOBEMJTCHAKDF-LJAQVGFWSA-N 1 0 542.632 5.560 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000026841438 553821609 /nfs/dbraw/zinc/82/16/09/553821609.db2.gz WRRKPSFUKFCCLC-MUUNZHRXSA-N 1 0 512.606 5.492 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000097955660 553832430 /nfs/dbraw/zinc/83/24/30/553832430.db2.gz RCUJZJVTECOIJK-YKGWIAGDSA-N 1 0 540.660 6.113 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000097966856 553911193 /nfs/dbraw/zinc/91/11/93/553911193.db2.gz AJSHHHNNAGKZHE-PMERELPUSA-N 1 0 542.676 5.893 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000097966999 553912746 /nfs/dbraw/zinc/91/27/46/553912746.db2.gz AUVIIXVRGQVNCQ-MUUNZHRXSA-N 1 0 567.513 6.801 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(O)c(OC)c1 ZINC000097967056 553913491 /nfs/dbraw/zinc/91/34/91/553913491.db2.gz FGKSBUBNSJPCBJ-LJAQVGFWSA-N 1 0 544.648 5.208 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Cl)cc1Cl ZINC000097967082 553913937 /nfs/dbraw/zinc/91/39/37/553913937.db2.gz SVTFKZDHZCSPKJ-MHZLTWQESA-N 1 0 553.486 6.411 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2Cl)ccc1OCc1ccccc1 ZINC000097967148 553914361 /nfs/dbraw/zinc/91/43/61/553914361.db2.gz FMPYXSXIGCXCKC-MHZLTWQESA-N 1 0 553.486 6.411 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000097967744 553922700 /nfs/dbraw/zinc/92/27/00/553922700.db2.gz WIRRWOKNRXENDW-YTTGMZPUSA-N 1 0 600.712 5.746 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(Br)cc1 ZINC000097969024 553935776 /nfs/dbraw/zinc/93/57/76/553935776.db2.gz UXGOVXUKIIZJHL-NDEPHWFRSA-N 1 0 577.519 6.257 50 30 KKEARO CCCCCCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 ZINC000097969392 553940430 /nfs/dbraw/zinc/94/04/30/553940430.db2.gz QMGXMWAPSCTBJR-RRAHZORUSA-N 1 0 513.255 10.404 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCCC(C)C ZINC000097969509 553941835 /nfs/dbraw/zinc/94/18/35/553941835.db2.gz MSUIHJLXHPCUHQ-CHJDUVSTSA-N 1 0 564.723 5.754 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCc1ccccc1 ZINC000097969883 553946404 /nfs/dbraw/zinc/94/64/04/553946404.db2.gz LYMOCUONLKHSBT-UVDDSOTQSA-N 1 0 570.686 5.518 50 30 KKEARO COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([N@H+](C)CC#CCOC(=O)c1ccccc1Br)CC2 ZINC000033357262 553947505 /nfs/dbraw/zinc/94/75/05/553947505.db2.gz AFEBHDYFUCBLCW-VWLOTQADSA-N 1 0 622.512 5.290 50 30 biogenic KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000097970120 553950151 /nfs/dbraw/zinc/95/01/51/553950151.db2.gz YGEQLMLBMKDIEO-WJOKGBTCSA-N 1 0 586.685 5.356 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCCC(C)C ZINC000097970149 553950380 /nfs/dbraw/zinc/95/03/80/553950380.db2.gz XZMDZFLREVDGRI-PMERELPUSA-N 1 0 580.722 5.592 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097970225 553951290 /nfs/dbraw/zinc/95/12/90/553951290.db2.gz QADXRWYDHWDJIC-LJAQVGFWSA-N 1 0 566.695 5.346 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1O ZINC000097970738 553957786 /nfs/dbraw/zinc/95/77/86/553957786.db2.gz WHUXPKYFSGGUGO-PMERELPUSA-N 1 0 558.675 5.598 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000097970923 553959456 /nfs/dbraw/zinc/95/94/56/553959456.db2.gz MGXGBAZCRWJPQB-NDEPHWFRSA-N 1 0 567.513 6.801 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000097970950 553959939 /nfs/dbraw/zinc/95/99/39/553959939.db2.gz XJYLMCJNTDSATE-MUUNZHRXSA-N 1 0 543.620 5.402 50 30 KKEARO COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@H]2OP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000097974288 553968548 /nfs/dbraw/zinc/96/85/48/553968548.db2.gz HQHQPAYRJJMYQX-DJTPZYMWSA-N 1 0 748.789 6.459 50 30 KKEARO O=C(Cn1cc[n+](CCCNP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)c1)Nc1ccc(SC(F)F)cc1 ZINC000097983767 554011774 /nfs/dbraw/zinc/01/17/74/554011774.db2.gz VPRJWBPNZFZKBC-UHFFFAOYSA-O 1 0 607.643 7.014 50 30 KKEARO Cc1c(CCOC(=O)C(c2ccccc2)c2ccccc2)sc[n+]1CC(=O)c1ccc(Br)cc1 ZINC000097983962 554013214 /nfs/dbraw/zinc/01/32/14/554013214.db2.gz YLVQJSOIXRCTTK-UHFFFAOYSA-N 1 0 535.483 5.907 50 30 KKEARO N#Cc1c(Nc2nc3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000097984868 554018864 /nfs/dbraw/zinc/01/88/64/554018864.db2.gz PCSOJCCPAMCGHL-UHFFFAOYSA-N 1 0 562.677 7.494 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OCCCC)c(OC)c2)cc1 ZINC000098046389 554138359 /nfs/dbraw/zinc/13/83/59/554138359.db2.gz JUSXALOJXDFDJQ-PMERELPUSA-N 1 0 566.739 6.363 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000098046412 554138579 /nfs/dbraw/zinc/13/85/79/554138579.db2.gz AZDTYRCSSKDBFR-GDLZYMKVSA-N 1 0 552.712 5.973 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000098046414 554138599 /nfs/dbraw/zinc/13/85/99/554138599.db2.gz VCZSFMYCGNCNLD-SSEXGKCCSA-N 1 0 542.676 5.975 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000098046415 554138611 /nfs/dbraw/zinc/13/86/11/554138611.db2.gz VCZSFMYCGNCNLD-PMERELPUSA-N 1 0 542.676 5.975 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(C)cc3)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000098046407 554138671 /nfs/dbraw/zinc/13/86/71/554138671.db2.gz BQPXSBFFQIDTTL-DHUJRADRSA-N 1 0 604.747 7.677 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000098046430 554138900 /nfs/dbraw/zinc/13/89/00/554138900.db2.gz GBICNVDBWAFUDC-JGCGQSQUSA-N 1 0 586.729 6.292 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Br)cc2)cc1Cl ZINC000098047691 554154537 /nfs/dbraw/zinc/15/45/37/554154537.db2.gz UKCOVRSVGCBAJO-JOCHJYFZSA-N 1 0 535.866 5.421 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000100672285 554441961 /nfs/dbraw/zinc/44/19/61/554441961.db2.gz ZHHVXQIUWAJXQW-SSEXGKCCSA-N 1 0 542.676 6.496 50 30 KKEARO CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000100692958 554450142 /nfs/dbraw/zinc/45/01/42/554450142.db2.gz WMBAZZALXUPHRU-SAPNQHFASA-N 1 0 519.737 7.406 50 30 KKEARO CCCCCCCCCCCCCCCC[n+]1ccc(C(CC(=O)c2ccccc2)CC(=O)c2ccccc2)cc1 ZINC000100697950 554451043 /nfs/dbraw/zinc/45/10/43/554451043.db2.gz CPMNSJHLKUNRDT-UHFFFAOYSA-N 1 0 554.839 10.085 50 30 KKEARO O=C1C(I)=CC(I)=CC1=C[NH+]=C1C=CC(=NNc2ccccc2)C=C1 ZINC000100980737 554547486 /nfs/dbraw/zinc/54/74/86/554547486.db2.gz MZFPNDNMBIZJRJ-OBMCKAMCSA-N 1 0 553.141 6.767 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(C)cc3)cc2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000101338232 554734784 /nfs/dbraw/zinc/73/47/84/554734784.db2.gz LAJFFRWGGKNBDA-BHVANESWSA-N 1 0 618.774 7.463 50 30 KKEARO CC(C)(C)c1ccc([C@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)[NH+]2CCCCC2)cc1 ZINC000101360377 554742228 /nfs/dbraw/zinc/74/22/28/554742228.db2.gz FUCQKEKXXWNFSI-HKBQPEDESA-N 1 0 569.149 8.382 50 30 KKEARO COc1ccc(OC)c([C@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)[NH+]2CCCCC2)c1 ZINC000101360995 554742539 /nfs/dbraw/zinc/74/25/39/554742539.db2.gz YUTYNKJKSPJELI-LJAQVGFWSA-N 1 0 573.093 7.102 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102168818 554890613 /nfs/dbraw/zinc/89/06/13/554890613.db2.gz HCOBRIVGAXMNJV-NXLSWJSLSA-N 1 0 519.469 5.710 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Br)c2)ccc1OCC(C)C ZINC000102175409 554891864 /nfs/dbraw/zinc/89/18/64/554891864.db2.gz MLRSETGDZFJSLE-NXLSWJSLSA-N 1 0 529.475 5.166 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C ZINC000102175492 554892316 /nfs/dbraw/zinc/89/23/16/554892316.db2.gz CVBNTNSUQSBGKA-WGGXKBPPSA-N 1 0 528.649 5.805 50 30 KKEARO CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000102486752 554938628 /nfs/dbraw/zinc/93/86/28/554938628.db2.gz GNYDGDLTTYILLT-XKHRQMKWSA-N 1 0 520.670 5.343 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000102497112 554941045 /nfs/dbraw/zinc/94/10/45/554941045.db2.gz HYMXCTWQPDHVMC-DFXXOVSGSA-N 1 0 538.685 5.201 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(Br)cc1 ZINC000102509037 554945748 /nfs/dbraw/zinc/94/57/48/554945748.db2.gz KJWCYPXRTBFYIY-AYWGPLOBSA-N 1 0 541.442 5.358 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102539262 554956781 /nfs/dbraw/zinc/95/67/81/554956781.db2.gz PIGPILCLNHLEQL-CJJGVWJISA-N 1 0 539.459 5.864 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)ccc1OC(C)C ZINC000102717608 555019354 /nfs/dbraw/zinc/01/93/54/555019354.db2.gz BZQMMIJAZLYMBC-WGGXKBPPSA-N 1 0 528.649 5.948 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102858445 555089051 /nfs/dbraw/zinc/08/90/51/555089051.db2.gz DXJGYFXIUONNTJ-VEZPTTSMSA-N 1 0 558.675 5.355 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000102859189 555089679 /nfs/dbraw/zinc/08/96/79/555089679.db2.gz XQPGXINKRUBLAM-MNOIWJKESA-N 1 0 550.696 5.351 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000102864571 555094182 /nfs/dbraw/zinc/09/41/82/555094182.db2.gz AZGAEMNPECCJSS-YELMDPSYSA-N 1 0 564.723 5.597 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000102864564 555094236 /nfs/dbraw/zinc/09/42/36/555094236.db2.gz AZGAEMNPECCJSS-QOISPNJLSA-N 1 0 564.723 5.597 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OCCC(C)C)c1 ZINC000102869474 555098806 /nfs/dbraw/zinc/09/88/06/555098806.db2.gz CAVJSWUDMBLEAW-DFXXOVSGSA-N 1 0 536.669 5.036 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102875696 555105839 /nfs/dbraw/zinc/10/58/39/555105839.db2.gz BSPOVRIHIHCGKY-CIKQMSCWSA-N 1 0 517.453 5.470 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000102878295 555107619 /nfs/dbraw/zinc/10/76/19/555107619.db2.gz NMSQRINPWNGCEN-TXTDGAROSA-N 1 0 533.068 5.991 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000102880628 555109517 /nfs/dbraw/zinc/10/95/17/555109517.db2.gz ADGCNDXXNJYEPB-BBHPREIXSA-N 1 0 578.750 6.131 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000102890104 555124958 /nfs/dbraw/zinc/12/49/58/555124958.db2.gz CNFLKXDFUVSAJN-MIOXIQPJSA-N 1 0 566.695 5.189 50 30 KKEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102891772 555127817 /nfs/dbraw/zinc/12/78/17/555127817.db2.gz HMIWYYSJCAGKNK-CZNAVJSXSA-N 1 0 505.014 5.292 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102892909 555129609 /nfs/dbraw/zinc/12/96/09/555129609.db2.gz LLDJISRUVQJMTB-QOISPNJLSA-N 1 0 540.660 5.956 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCCC(C)C ZINC000102893701 555131289 /nfs/dbraw/zinc/13/12/89/555131289.db2.gz VQIZUEVWBAPZDP-YVFJIHQOSA-N 1 0 578.750 5.987 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000102893617 555131395 /nfs/dbraw/zinc/13/13/95/555131395.db2.gz HRJILUSBJGYUSW-ZAOVDLIJSA-N 1 0 584.713 5.751 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000102925687 555149865 /nfs/dbraw/zinc/14/98/65/555149865.db2.gz SDIMZLRYNBVNSA-TVKWNQJWSA-N 1 0 540.660 5.353 50 30 KKEARO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2ccc(C)cc2)C[C@@H]1C ZINC000102996144 555195850 /nfs/dbraw/zinc/19/58/50/555195850.db2.gz WAHSUWCBRVZLHN-FKAPRUDGSA-N 1 0 523.787 6.204 50 30 KKEARO CCCCCCCCCC(=O)Nc1ccc2[nH]cc(CC[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1 ZINC000102998530 555197651 /nfs/dbraw/zinc/19/76/51/555197651.db2.gz WBOGDHJRSJLDRN-UHFFFAOYSA-N 1 0 542.690 7.631 50 30 KKEARO CCCCCCCCCCCC(=O)N(CCCCCC[NH3+])[C@H](C)c1nc2ccccc2c(=O)n1CCOC ZINC000102999708 555199406 /nfs/dbraw/zinc/19/94/06/555199406.db2.gz USICFPNWMVDLLJ-AREMUKBSSA-N 1 0 528.782 6.373 50 30 KKEARO CC[NH+]1CCN(c2c(CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C3CC3)c(C)nn2-c2cccc(F)c2)CC1 ZINC000103201896 555337550 /nfs/dbraw/zinc/33/75/50/555337550.db2.gz NXPXKVMDBFBHHB-UHFFFAOYSA-N 1 0 597.579 6.304 50 30 KKEARO COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(OCC#N)cc2)[C@@]2(c3ccccc3NC2=O)[C@H]2c3ccccc3C=CN21 ZINC000103527122 571361732 /nfs/dbraw/zinc/36/17/32/571361732.db2.gz AGJPJWCLXWTMGS-XWSGIVAFSA-N 1 0 581.628 5.579 50 30 KKEARO O=C(N1CC[N@@H+]2CCC[C@@H]2C1)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000229869546 572163330 /nfs/dbraw/zinc/16/33/30/572163330.db2.gz UPARLCATMBKQTO-ZOFUNIGCSA-N 1 0 604.257 5.166 50 30 KKEARO COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@@H]5CCC(=O)[C@@]5(C)CC[C@H]41)N(C)CC3)OCO2 ZINC000229999766 572177776 /nfs/dbraw/zinc/17/77/76/572177776.db2.gz ZRQMXWHSXXGXDP-AOTSAELSSA-N 1 0 527.661 5.461 50 30 biogenic KKEARO Cc1ccc(CCn2c3ccccc3c3c2CC[N@+](C)(CC(=O)c2ccc(Br)cc2)C3)cn1 ZINC000252441205 572260908 /nfs/dbraw/zinc/26/09/08/572260908.db2.gz KHCHFGOIHAGRSC-YTTGMZPUSA-N 1 0 503.464 5.736 50 30 KKEARO Cc1ccc(CCn2c3ccccc3c3c2CC[N@@+](C)(CC(=O)c2ccc(Br)cc2)C3)cn1 ZINC000252441204 572260911 /nfs/dbraw/zinc/26/09/11/572260911.db2.gz KHCHFGOIHAGRSC-JGCGQSQUSA-N 1 0 503.464 5.736 50 30 KKEARO O=C(Oc1c(Br)cc(Br)cc1C=Nc1ccc(N2CC[NH2+]CC2)cc1)c1ccccc1I ZINC000252631072 572271467 /nfs/dbraw/zinc/27/14/67/572271467.db2.gz VHNQXHPZVGVUAL-UHFFFAOYSA-N 1 0 669.155 6.196 50 30 KKEARO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)N3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000253372886 572282097 /nfs/dbraw/zinc/28/20/97/572282097.db2.gz HBEHZRFOSIHRIT-HXLKRRFRSA-N 1 0 587.075 6.887 50 30 KKEARO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)N3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000253372723 572282215 /nfs/dbraw/zinc/28/22/15/572282215.db2.gz GIZBBBVZUSIZLB-JXFTZBDYSA-N 1 0 553.618 5.628 50 30 KKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CC[C@@H](c5ccc(F)cc5)[C@@H](COc5ccc6c(c5)OCO6)C4)[C@H]3C[C@@H]12 ZINC000253387654 572282637 /nfs/dbraw/zinc/28/26/37/572282637.db2.gz PFHSYTOKTREZFF-VVLQBWLUSA-N 1 0 561.694 6.353 50 30 KKEARO C=CCO[C@H](c1ccnc2ccccc21)[C@@H]1C[C@@H]2CC[N@@+]1(Cc1c3ccccc3cc3ccccc31)C[C@@H]2C=C ZINC000253589368 572300563 /nfs/dbraw/zinc/30/05/63/572300563.db2.gz FMZHUVRPDSGQIP-AYOWJNMSSA-N 1 0 525.716 8.396 50 30 KKEARO COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)[N@H+](C)C[C@@H]2C)cc1 ZINC000257360795 572322183 /nfs/dbraw/zinc/32/21/83/572322183.db2.gz HYHFNIUSIBDVRR-FPCXQRHZSA-N 1 0 619.891 6.496 50 30 KKEARO C/C=C1/C[N@@+]2(CC(=O)c3c(C)n(C)c4ccc(OC)cc43)CC[C@]34c5cccc(O)c5NC3=C(C=O)[C@H]1C[C@@H]42 ZINC000524731377 1069833446 /nfs/dbraw/zinc/83/34/46/1069833446.db2.gz VHFUANAAGQBPFC-FMPZFIASSA-O 1 0 524.641 5.419 50 30 KKEARO CCN1c2cc(C#N)ccc2N(c2ccccc2)/C1=C\C=C\C=C\c1n(-c2ccccc2)c2ccc(C#N)cc2[n+]1CC ZINC000685944352 1070941925 /nfs/dbraw/zinc/94/19/25/1070941925.db2.gz DWHMZDFSLYIFHK-UHFFFAOYSA-N 1 0 559.697 7.770 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000000703217 551530946 /nfs/dbraw/zinc/53/09/46/551530946.db2.gz YGQUCWINLRGZHC-ONOMSOESSA-N 1 0 550.696 5.364 50 30 KKEARO CCC[C@H]1CO[C@](Cn2c[n+](CC(=O)c3ccc(Cl)cc3Cl)cn2)(c2ccc(Cl)cc2Cl)O1 ZINC000001823506 551709350 /nfs/dbraw/zinc/70/93/50/551709350.db2.gz YHNQOTAYEIHJIW-SBUREZEXSA-N 1 0 530.259 5.736 50 30 KKEARO O=C1c2ccccc2C(=O)C([n+]2ccc(CCCc3ccccc3)cc2)=C1NS(=O)(=O)c1ccc(Br)cc1 ZINC000001874476 551721146 /nfs/dbraw/zinc/72/11/46/551721146.db2.gz QOWNAWCBMPQRSB-UHFFFAOYSA-O 1 0 588.503 5.138 50 30 KKEARO CC[N+](CC)(CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1)CC(=O)c1cccs1 ZINC000003167439 552298335 /nfs/dbraw/zinc/29/83/35/552298335.db2.gz YDQIOQBBNHWYSV-UHFFFAOYSA-N 1 0 507.616 6.683 50 30 KKEARO O=C(Cn1cc[n+](CCCNP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)c1)c1ccccc1 ZINC000003168477 552298624 /nfs/dbraw/zinc/29/86/24/552298624.db2.gz SAWBDBBXHHXRTL-UHFFFAOYSA-N 1 0 510.554 5.944 50 30 KKEARO CC(C)OP(=O)(OC(C)C)[C@@H](C(C)C)N(C)C(=[NH2+])NC1=NC(C(F)(F)F)(C(F)(F)F)N=C(C(C(F)(F)F)C(F)(F)F)O1 ZINC000008445377 553054148 /nfs/dbraw/zinc/05/41/48/553054148.db2.gz IZJWLHBRJGIBGU-ZDUSSCGKSA-N 1 0 661.425 6.605 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000008695312 553121386 /nfs/dbraw/zinc/12/13/86/553121386.db2.gz GVAIPHZQXJZLHX-MUUNZHRXSA-N 1 0 569.584 7.443 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000008695313 553121418 /nfs/dbraw/zinc/12/14/18/553121418.db2.gz GVAIPHZQXJZLHX-NDEPHWFRSA-N 1 0 569.584 7.443 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000008695320 553121428 /nfs/dbraw/zinc/12/14/28/553121428.db2.gz JMYQMMOGIDOCCD-HHHXNRCGSA-N 1 0 587.555 6.337 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000008738469 553130779 /nfs/dbraw/zinc/13/07/79/553130779.db2.gz CFZYCUVHRRIMDV-HHHXNRCGSA-N 1 0 529.593 5.012 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Br)c1 ZINC000008774780 553142342 /nfs/dbraw/zinc/14/23/42/553142342.db2.gz LOKVWCOZLYIMDB-AREMUKBSSA-N 1 0 557.529 6.328 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009007946 553198332 /nfs/dbraw/zinc/19/83/32/553198332.db2.gz QGSXFHYKDPCGRN-UUALVTFQSA-N 1 0 506.643 5.192 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Br)cc2)cc1C ZINC000009008114 553198474 /nfs/dbraw/zinc/19/84/74/553198474.db2.gz YHQHXGRGXFYFPV-DEOSSOPVSA-N 1 0 529.475 5.466 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Br)cc2)ccc1OCC(C)C ZINC000009044829 553203305 /nfs/dbraw/zinc/20/33/05/553203305.db2.gz BCXCDUKHVDLUSZ-DEOSSOPVSA-N 1 0 529.475 5.322 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000009046148 553203716 /nfs/dbraw/zinc/20/37/16/553203716.db2.gz OMYTVXQYRZJJJG-CJJGVWJISA-N 1 0 527.105 6.190 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)ccc1OCC(C)C ZINC000009123671 553212274 /nfs/dbraw/zinc/21/22/74/553212274.db2.gz BCXCDUKHVDLUSZ-XMMPIXPASA-N 1 0 529.475 5.322 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000009177023 553216386 /nfs/dbraw/zinc/21/63/86/553216386.db2.gz DAEWUFPAPPTWTM-VWLOTQADSA-N 1 0 533.496 6.401 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Br)c2)ccc1OCC(C)C ZINC000009270985 553230581 /nfs/dbraw/zinc/23/05/81/553230581.db2.gz YDZXAQGOQLULMY-DEOSSOPVSA-N 1 0 529.475 5.322 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 ZINC000009312478 553240374 /nfs/dbraw/zinc/24/03/74/553240374.db2.gz XHYDSTCFOPPTQR-XKHRQMKWSA-N 1 0 520.670 5.198 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009354471 553246002 /nfs/dbraw/zinc/24/60/02/553246002.db2.gz JYIFDXNJARNUPN-WMRKGWLDSA-N 1 0 520.670 5.343 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(O)c(OCC)c2)cc1C ZINC000009373692 553250529 /nfs/dbraw/zinc/25/05/29/553250529.db2.gz IJUWLSWJNUGJTR-HHHXNRCGSA-N 1 0 524.658 5.198 50 30 KKEARO Cc1ccc(S(=O)(=O)N[C@@H]2c3cccc4cccc(c34)[C@@H]2Sc2nncn2[NH+]=C2CCCC2)cc1 ZINC000009428630 553260579 /nfs/dbraw/zinc/26/05/79/553260579.db2.gz HBWBAACCGRNOOS-RPBOFIJWSA-N 1 0 503.653 5.384 50 30 KKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cccn2-c2nccs2)CC1 ZINC000012279474 553356080 /nfs/dbraw/zinc/35/60/80/553356080.db2.gz ZOPMXNQJJDQOPE-UHFFFAOYSA-N 1 0 511.120 6.037 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000015415775 553533325 /nfs/dbraw/zinc/53/33/25/553533325.db2.gz MOVYTPGJXFJXDD-RUZDIDTESA-N 1 0 501.042 6.350 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000016713782 553575397 /nfs/dbraw/zinc/57/53/97/553575397.db2.gz BFYZIEYIIFVLCY-LJAQVGFWSA-N 1 0 528.649 5.962 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016730916 553576885 /nfs/dbraw/zinc/57/68/85/553576885.db2.gz YOBASLXBHWFRFH-HHHXNRCGSA-N 1 0 524.658 5.193 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000016731042 553576942 /nfs/dbraw/zinc/57/69/42/553576942.db2.gz UNTBMMAGDSHPQP-GDLZYMKVSA-N 1 0 528.649 6.188 50 30 KKEARO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000016734036 553578278 /nfs/dbraw/zinc/57/82/78/553578278.db2.gz MHCXUWHWPGYULV-WTYVLRPYSA-N 1 0 512.606 5.332 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016734088 553578315 /nfs/dbraw/zinc/57/83/15/553578315.db2.gz WIMRTDFJDIUKND-RBTNQOKQSA-N 1 0 520.670 5.499 50 30 KKEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000070687694 553607286 /nfs/dbraw/zinc/60/72/86/553607286.db2.gz HRHAUIBJENZANL-ZVRTZNHISA-N 1 0 535.128 5.572 50 30 biogenic KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020219844 553615827 /nfs/dbraw/zinc/61/58/27/553615827.db2.gz PMMBKPPLCGQTCX-RUZDIDTESA-N 1 0 504.627 5.659 50 30 KKEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c(C#N)c(-c3cccs3)c2C1 ZINC000019852696 553624097 /nfs/dbraw/zinc/62/40/97/553624097.db2.gz XSVKVQZZHSGQPW-UHFFFAOYSA-N 1 0 505.694 5.212 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020266202 553630331 /nfs/dbraw/zinc/63/03/31/553630331.db2.gz HHPVSRBBYHNLGG-AREMUKBSSA-N 1 0 506.643 5.066 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020266920 553630384 /nfs/dbraw/zinc/63/03/84/553630384.db2.gz DLHDQEAKHRZPCT-QHCPKHFHSA-N 1 0 519.425 5.075 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020324612 553638559 /nfs/dbraw/zinc/63/85/59/553638559.db2.gz SCAKBABEYSDZKR-KPURRNSFSA-N 1 0 534.697 5.889 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 ZINC000020357444 553642256 /nfs/dbraw/zinc/64/22/56/553642256.db2.gz KGRAIYFOPDDGTL-RBTNQOKQSA-N 1 0 520.670 5.355 50 30 KKEARO CC(C)C[NH+](CC(C)C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21 ZINC000020439330 553649177 /nfs/dbraw/zinc/64/91/77/553649177.db2.gz UZNKLDYQNHGJJC-IGQYLQMFSA-N 1 0 511.504 6.275 50 30 KKEARO CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019995675 553652963 /nfs/dbraw/zinc/65/29/63/553652963.db2.gz ASOCDOMLANQTHN-AREMUKBSSA-N 1 0 518.665 5.065 50 30 KKEARO CC(C)c1cc(N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)n2c3ccccc3nc2c1C#N ZINC000020461155 553655774 /nfs/dbraw/zinc/65/57/74/553655774.db2.gz KAYDTUQTQNKXHW-WJOKGBTCSA-N 1 0 520.080 7.048 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)ccc1OC(C)C ZINC000020029354 553664071 /nfs/dbraw/zinc/66/40/71/553664071.db2.gz CLJQLOIEYOWRCG-LJAQVGFWSA-N 1 0 528.649 6.105 50 30 KKEARO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](C[NH+]3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)C(=O)O[C@@H]1C2 ZINC000082051580 553673577 /nfs/dbraw/zinc/67/35/77/553673577.db2.gz NAISDVHSXBZVDO-SADZFNFLSA-N 1 0 515.694 5.162 50 30 biogenic KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020064843 553675534 /nfs/dbraw/zinc/67/55/34/553675534.db2.gz WTSPYYYZHUSJLG-VWLOTQADSA-N 1 0 533.496 6.257 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020065793 553675740 /nfs/dbraw/zinc/67/57/40/553675740.db2.gz YBFFRRCJWNVIEY-LJAQVGFWSA-N 1 0 528.649 5.503 50 30 KKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020080171 553678068 /nfs/dbraw/zinc/67/80/68/553678068.db2.gz JIIKPYZBYRTLIR-SSEXGKCCSA-N 1 0 526.677 6.057 50 30 KKEARO C=CC[N@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000085893509 553690642 /nfs/dbraw/zinc/69/06/42/553690642.db2.gz COVBJJPHWQNPOR-QIKYYPRYSA-N 1 0 509.687 5.422 50 30 biogenic KKEARO C=CC[N@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000085893506 553690679 /nfs/dbraw/zinc/69/06/79/553690679.db2.gz COVBJJPHWQNPOR-CBZTZNMZSA-N 1 0 509.687 5.422 50 30 biogenic KKEARO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000094303099 553695302 /nfs/dbraw/zinc/69/53/02/553695302.db2.gz HPLNQCPCUACXLM-PGUFJCEWSA-N 1 0 813.446 8.455 50 30 in-vivo KKEARO CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)cc21 ZINC000095564895 553704621 /nfs/dbraw/zinc/70/46/21/553704621.db2.gz DDINXHAORAAYAD-UHFFFAOYSA-N 1 0 660.727 8.675 50 30 world KKEARO [NH2+]=C(Cc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1)NOC(=O)c1cc(Cl)cc(Cl)c1 ZINC000095703736 553709019 /nfs/dbraw/zinc/70/90/19/553709019.db2.gz BRVJDVLANXELIL-UHFFFAOYSA-N 1 0 532.733 6.311 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000024080676 553788419 /nfs/dbraw/zinc/78/84/19/553788419.db2.gz DOGWBUSRLPSMBW-GDLZYMKVSA-N 1 0 528.649 6.106 50 30 KKEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000024081184 553788748 /nfs/dbraw/zinc/78/87/48/553788748.db2.gz SKACISXSJOBTPT-HHHXNRCGSA-N 1 0 506.643 5.269 50 30 KKEARO N#Cc1cccc(C[NH+]2CCC(N(Cc3cccnc3)C(=O)Nc3ccccc3-c3ccccc3)CC2)c1 ZINC000024873653 553792410 /nfs/dbraw/zinc/79/24/10/553792410.db2.gz UIIRFZUAAAFHFB-UHFFFAOYSA-N 1 0 501.634 6.319 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000025181098 553805008 /nfs/dbraw/zinc/80/50/08/553805008.db2.gz FTQBNXXLMKZVTP-MHZLTWQESA-N 1 0 508.659 5.662 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000025181021 553805051 /nfs/dbraw/zinc/80/50/51/553805051.db2.gz GVFNDOHZUPABIH-HHHXNRCGSA-N 1 0 508.659 5.574 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000025181204 553805224 /nfs/dbraw/zinc/80/52/24/553805224.db2.gz APOSJELJUQNMRX-MHZLTWQESA-N 1 0 520.670 5.652 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OCC)cc1 ZINC000025181654 553805509 /nfs/dbraw/zinc/80/55/09/553805509.db2.gz VYKYLJRMHKTBDU-MUUNZHRXSA-N 1 0 522.686 5.965 50 30 KKEARO N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000097951043 553806797 /nfs/dbraw/zinc/80/67/97/553806797.db2.gz UPPPONIAIMJMNP-NDEPHWFRSA-N 1 0 544.703 5.597 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097966767 553910389 /nfs/dbraw/zinc/91/03/89/553910389.db2.gz HDDYYJJOXRNFNW-MUUNZHRXSA-N 1 0 543.620 5.402 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097966772 553910430 /nfs/dbraw/zinc/91/04/30/553910430.db2.gz NRWVIAGJXNHWAE-YKGWIAGDSA-N 1 0 564.723 5.898 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000097966813 553910695 /nfs/dbraw/zinc/91/06/95/553910695.db2.gz OTLAWWYCMISDMG-KCWXNJEJSA-N 1 0 550.696 5.508 50 30 KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097967008 553912718 /nfs/dbraw/zinc/91/27/18/553912718.db2.gz QVELKKQAOUYNCZ-KCWXNJEJSA-N 1 0 550.696 5.508 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1Cl ZINC000097967083 553913964 /nfs/dbraw/zinc/91/39/64/553913964.db2.gz SVTFKZDHZCSPKJ-HHHXNRCGSA-N 1 0 553.486 6.411 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)ccc1OCc1ccccc1 ZINC000097967181 553914758 /nfs/dbraw/zinc/91/47/58/553914758.db2.gz IUXOETNYSHBMNB-YTTGMZPUSA-N 1 0 562.666 6.506 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000097968397 553932011 /nfs/dbraw/zinc/93/20/11/553932011.db2.gz DYDOAZDLAJVSPX-WJOKGBTCSA-N 1 0 586.685 5.356 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Br)cc2)cc1C ZINC000097968474 553932795 /nfs/dbraw/zinc/93/27/95/553932795.db2.gz SYLMTKYCZYZGCU-VWLOTQADSA-N 1 0 543.502 5.857 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000097968998 553935511 /nfs/dbraw/zinc/93/55/11/553935511.db2.gz HWMFZFKWZUAYTD-SSEXGKCCSA-N 1 0 558.675 5.511 50 30 KKEARO COc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000097969059 553936220 /nfs/dbraw/zinc/93/62/20/553936220.db2.gz PDHXOLMCWYYZFT-LJAQVGFWSA-N 1 0 574.674 5.130 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097969526 553941828 /nfs/dbraw/zinc/94/18/28/553941828.db2.gz OPHSBNJCPRDREJ-SLGOVJDISA-N 1 0 578.750 6.288 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000097969543 553942334 /nfs/dbraw/zinc/94/23/34/553942334.db2.gz VPRQUHJBCUYYGR-RBBQXQBVSA-N 1 0 598.740 6.298 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000097970404 553953644 /nfs/dbraw/zinc/95/36/44/553953644.db2.gz MIIJUHFTIFTBKB-JIYROHSKSA-N 1 0 584.713 5.908 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCCC(C)C ZINC000097970429 553954122 /nfs/dbraw/zinc/95/41/22/553954122.db2.gz QVOSGLHTZXXRQD-IPBJYNAHSA-N 1 0 578.750 6.144 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1O ZINC000097970737 553957781 /nfs/dbraw/zinc/95/77/81/553957781.db2.gz WHUXPKYFSGGUGO-SSEXGKCCSA-N 1 0 558.675 5.598 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000097970934 553959509 /nfs/dbraw/zinc/95/95/09/553959509.db2.gz VEEBWDPLQTUWSE-JPQMRUPTSA-N 1 0 584.713 5.908 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000097970928 553959617 /nfs/dbraw/zinc/95/96/17/553959617.db2.gz WNXOQSIFNYBERH-SLGOVJDISA-N 1 0 554.687 5.899 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000097971027 553960543 /nfs/dbraw/zinc/96/05/43/553960543.db2.gz YXUGHIYQJISXMF-MUUNZHRXSA-N 1 0 567.513 6.801 50 30 KKEARO N#Cc1c(Nc2nc3ccccc3nc2N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000097984698 554017884 /nfs/dbraw/zinc/01/78/84/554017884.db2.gz JKHBAEYTNMOLOQ-UHFFFAOYSA-N 1 0 638.775 9.084 50 30 KKEARO CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000097986426 554024072 /nfs/dbraw/zinc/02/40/72/554024072.db2.gz FIBLNXMZMDQSLZ-UHFFFAOYSA-N 1 0 557.698 6.075 50 30 KKEARO C[NH+](C)[C@H](CNc1oc(-c2ccc(OCc3ccccc3Cl)cc2)nc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000035671315 554062314 /nfs/dbraw/zinc/06/23/14/554062314.db2.gz JLVLDGYFPUHDJU-MUUNZHRXSA-N 1 0 529.084 7.458 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000098046383 554138225 /nfs/dbraw/zinc/13/82/25/554138225.db2.gz QXBNRMQBJDDAMC-PMERELPUSA-N 1 0 542.676 6.578 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000098046382 554138249 /nfs/dbraw/zinc/13/82/49/554138249.db2.gz QXBNRMQBJDDAMC-SSEXGKCCSA-N 1 0 542.676 6.578 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1 ZINC000098046390 554138267 /nfs/dbraw/zinc/13/82/67/554138267.db2.gz QAAHRXMMSKOFDE-SSEXGKCCSA-N 1 0 566.739 6.219 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000098046428 554138873 /nfs/dbraw/zinc/13/88/73/554138873.db2.gz DBYGSMQFAPQSBM-MGBGTMOVSA-N 1 0 600.756 6.763 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OCCOc2ccccc2C)cc1 ZINC000098047210 554147932 /nfs/dbraw/zinc/14/79/32/554147932.db2.gz RXRQCRURCOIVGN-PMERELPUSA-N 1 0 542.676 5.681 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000098047754 554155380 /nfs/dbraw/zinc/15/53/80/554155380.db2.gz QGFVFNOMZGGJLE-UMSFTDKQSA-N 1 0 614.783 7.072 50 30 KKEARO COc1cccc(NC(=S)C(C(=O)c2cc(C)n(-c3ccccc3F)c2C)[n+]2ccc(N(C)C)cc2)c1 ZINC000015953186 561753656 /nfs/dbraw/zinc/75/36/56/561753656.db2.gz SPXAEOGJFGONQC-UHFFFAOYSA-O 1 0 517.650 5.646 50 30 KKEARO CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000098050308 554173545 /nfs/dbraw/zinc/17/35/45/554173545.db2.gz GUZOUOZSGFIKKW-UHFFFAOYSA-N 1 0 543.759 8.046 50 30 KKEARO COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CC[NH+](C)CC4)c(OC)cc32)cc(Cl)c1Cl ZINC000098208784 554177164 /nfs/dbraw/zinc/17/71/64/554177164.db2.gz PQVSLWANEOVWPO-UHFFFAOYSA-N 1 0 530.456 5.190 50 30 in-vitro KKEARO CCCCCCCCCC(=O)N(CC[NH+](C)C)[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000036184713 554200285 /nfs/dbraw/zinc/20/02/85/554200285.db2.gz WGBOXIHUWKAPDU-QHCPKHFHSA-N 1 0 508.682 6.117 50 30 KKEARO CCCCCCCCCC(=O)N(CC[NH+](C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000036184714 554200300 /nfs/dbraw/zinc/20/03/00/554200300.db2.gz WGBOXIHUWKAPDU-HSZRJFAPSA-N 1 0 508.682 6.117 50 30 KKEARO C=C1CC[C@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H]([NH2+][C@@H](C)c1ccccc1)C1=CCOC1=O ZINC000059102055 554378505 /nfs/dbraw/zinc/37/85/05/554378505.db2.gz JULIWOLIFLDVRD-OHTUVZBGSA-N 1 0 537.697 5.463 50 30 biogenic KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1O ZINC000100673203 554442198 /nfs/dbraw/zinc/44/21/98/554442198.db2.gz OIFLBNJOGCAXKT-SSEXGKCCSA-N 1 0 558.675 5.598 50 30 KKEARO CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+]([C@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000100736027 554461356 /nfs/dbraw/zinc/46/13/56/554461356.db2.gz UKPMASWXOVSXOJ-PSXMRANNSA-N 1 0 604.242 9.136 50 30 KKEARO Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=CCc1cccc([N+](=O)[O-])c1)N=NC(N)=[NH2+] ZINC000101131019 554650302 /nfs/dbraw/zinc/65/03/02/554650302.db2.gz FUURQMWEYWTUPR-UJPQBABJSA-N 1 0 548.632 5.780 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000101338242 554734864 /nfs/dbraw/zinc/73/48/64/554734864.db2.gz YBDFVAGTYWLQJH-MGBGTMOVSA-N 1 0 584.757 7.063 50 30 KKEARO COc1ccc([C@@H]2C/C(=N/CCc3ccc(OC)c(OC)c3)[C@](C)(O)C[N@@H+]2CCc2ccc(OC)c(OC)c2)cc1 ZINC000101392371 554756003 /nfs/dbraw/zinc/75/60/03/554756003.db2.gz ISFHCXVPJVRMQY-CZKXBAMNSA-N 1 0 562.707 5.154 50 30 KKEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000102170040 554891500 /nfs/dbraw/zinc/89/15/00/554891500.db2.gz BCENWSRQUXAOLB-ZHHPLPSFSA-N 1 0 505.442 5.402 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000102488570 554938860 /nfs/dbraw/zinc/93/88/60/554938860.db2.gz RCMVUFYOELLUKK-FCLPXNLHSA-N 1 0 564.723 5.741 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102494614 554940002 /nfs/dbraw/zinc/94/00/02/554940002.db2.gz OGQCYXFHHYIUDB-MIOXIQPJSA-N 1 0 528.649 5.346 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102494696 554940209 /nfs/dbraw/zinc/94/02/09/554940209.db2.gz SNDNYGFXULUPKD-MIOXIQPJSA-N 1 0 544.648 5.052 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102518255 554949006 /nfs/dbraw/zinc/94/90/06/554949006.db2.gz IWTASJNLLDFNIK-TXTDGAROSA-N 1 0 567.513 6.644 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OCC)c(OC)c2)cc1C ZINC000102526455 554952139 /nfs/dbraw/zinc/95/21/39/554952139.db2.gz DOJTYAULDQRZPV-TXTDGAROSA-N 1 0 538.685 5.345 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102527310 554952541 /nfs/dbraw/zinc/95/25/41/554952541.db2.gz HVDMRBKJEGQOAC-UUALVTFQSA-N 1 0 553.486 6.254 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102530330 554953559 /nfs/dbraw/zinc/95/35/59/554953559.db2.gz NWMXWKGSCLIUFA-UUALVTFQSA-N 1 0 506.687 5.845 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000102536159 554955692 /nfs/dbraw/zinc/95/56/92/554955692.db2.gz FXJGZBCPRHVGCB-SBXHHDGASA-N 1 0 529.475 5.310 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 ZINC000102647999 554993847 /nfs/dbraw/zinc/99/38/47/554993847.db2.gz LAWTZRNFKCHIIB-HXUDZCJASA-N 1 0 534.697 5.589 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102864784 555094502 /nfs/dbraw/zinc/09/45/02/555094502.db2.gz JSHZJHDSWBXRCE-RWTZSVALSA-N 1 0 590.720 7.130 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102875698 555105824 /nfs/dbraw/zinc/10/58/24/555105824.db2.gz BSPOVRIHIHCGKY-RPUIFAKWSA-N 1 0 517.453 5.470 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000102876592 555106217 /nfs/dbraw/zinc/10/62/17/555106217.db2.gz QYWRDNGJQHVUHB-QMMFTLRZSA-N 1 0 542.676 6.340 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102877529 555106848 /nfs/dbraw/zinc/10/68/48/555106848.db2.gz JRNIUJCTILMGIO-QMMFTLRZSA-N 1 0 588.701 5.363 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000102880632 555109455 /nfs/dbraw/zinc/10/94/55/555109455.db2.gz ADGCNDXXNJYEPB-MXGWOCHPSA-N 1 0 578.750 6.131 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000102882952 555111380 /nfs/dbraw/zinc/11/13/80/555111380.db2.gz QNEPBZKDRPXMKR-IEQRBHHQSA-N 1 0 598.740 6.141 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102884282 555113203 /nfs/dbraw/zinc/11/32/03/555113203.db2.gz FAWWBBLLEPDWHS-WGGXKBPPSA-N 1 0 542.632 5.404 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102892912 555129616 /nfs/dbraw/zinc/12/96/16/555129616.db2.gz LLDJISRUVQJMTB-TVKWNQJWSA-N 1 0 540.660 5.956 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000102899465 555139108 /nfs/dbraw/zinc/13/91/08/555139108.db2.gz VSWUGZXIXJREBI-MIOXIQPJSA-N 1 0 566.695 5.189 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102930323 555156775 /nfs/dbraw/zinc/15/67/75/555156775.db2.gz OPGLNEIYZJWFGQ-AHPONGEQSA-N 1 0 554.731 6.635 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1 ZINC000102931196 555158677 /nfs/dbraw/zinc/15/86/77/555158677.db2.gz OVXNLSXNLFGAPG-QMMFTLRZSA-N 1 0 540.704 6.245 50 30 KKEARO CCCCCCCCCCCC(=O)N(CCCCCC[NH3+])[C@@H](C)c1nc2ccccc2c(=O)n1CCOC ZINC000102999704 555199517 /nfs/dbraw/zinc/19/95/17/555199517.db2.gz USICFPNWMVDLLJ-SANMLTNESA-N 1 0 528.782 6.373 50 30 KKEARO CCc1c(C)nc(-c2cccc(C(F)(F)F)c2)nc1N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000103191094 555333350 /nfs/dbraw/zinc/33/33/50/555333350.db2.gz BWTRLXAGGVPCLV-UHFFFAOYSA-N 1 0 590.490 7.033 50 30 KKEARO O=C(N1CC[N@@H+]2CCC[C@@H]2C1)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000103549721 555442750 /nfs/dbraw/zinc/44/27/50/555442750.db2.gz UPARLCATMBKQTO-POZPLHJXSA-N 1 0 604.257 5.166 50 30 KKEARO CCCCCCC[NH+](CCCCCCC)CN1c2ccccc2C(=Nc2ccc3c(c2)oc2ccccc23)C1=O ZINC000252617294 572268925 /nfs/dbraw/zinc/26/89/25/572268925.db2.gz KPVRGYOPAPZBTJ-UHFFFAOYSA-N 1 0 537.748 9.254 50 30 KKEARO COc1c2c(cc3c1[C@H](C#C[C@]1(O)C[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@]4(C)C1)N(C)CC3)OCO2 ZINC000253531160 572298772 /nfs/dbraw/zinc/29/87/72/572298772.db2.gz MCUPXNVFHLLYNR-VMOXQTMFSA-N 1 0 531.693 5.219 50 30 KKEARO COc1ccc([C@]2(CCNC(=O)CON=C3C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1 ZINC000253533334 572299302 /nfs/dbraw/zinc/29/93/02/572299302.db2.gz HYHFNIUSIBDVRR-LKXIFOSMSA-N 1 0 619.891 6.496 50 30 KKEARO C[C@@H]1C[C@@](CCNC(=O)CON=C2C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@@H](C)C[N@@H+]1C ZINC000253533255 572299335 /nfs/dbraw/zinc/29/93/35/572299335.db2.gz DUWJWUDMHJCAJI-ZWHYHJNASA-N 1 0 589.865 6.487 50 30 KKEARO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533872 572299651 /nfs/dbraw/zinc/29/96/51/572299651.db2.gz SWIPWMRPXBNGGV-ZWNSFEPWSA-N 1 0 643.913 6.499 50 30 KKEARO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292116 1070955517 /nfs/dbraw/zinc/95/55/17/1070955517.db2.gz VEIQGRGIBARXFE-KHLUAOTOSA-N 1 0 558.659 6.295 50 30 KKEARO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101291971 1070955561 /nfs/dbraw/zinc/95/55/61/1070955561.db2.gz DIFAPERMQLQMLH-HATVSKDLSA-N 1 0 570.620 6.372 50 30 KKEARO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc(OC)c3)N3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000101292058 1070955757 /nfs/dbraw/zinc/95/57/57/1070955757.db2.gz TWASYXLAYVVVEI-RPWYQEBTSA-N 1 0 582.656 6.242 50 30 KKEARO COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CC[NH+](C)CC4)c(OC)cc32)c1Cl ZINC000257354925 1071235099 /nfs/dbraw/zinc/23/50/99/1071235099.db2.gz FQJJFZPWUDJHKM-UHFFFAOYSA-N 1 0 530.456 5.190 50 30 KKEARO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(Nc2ccccc2SC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)C[C@H]1C ZINC000604404594 1071270419 /nfs/dbraw/zinc/27/04/19/1071270419.db2.gz FLVXFZVPQFNJME-WACTXLRBSA-N 1 0 597.177 6.633 50 30 KKEARO CC[N@@H+]1CCC[C@@H]1CN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)SC1=Nc1ccc(OC)cc1 ZINC000254296045 1072845234 /nfs/dbraw/zinc/84/52/34/1072845234.db2.gz XBTAQGWXKUEPFQ-MQEYJEAISA-N 1 0 527.690 6.363 50 30 KKEARO CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1 ZINC000008214574 552984452 /nfs/dbraw/zinc/98/44/52/552984452.db2.gz GUTXTARXLVFHDK-UHFFFAOYSA-N 1 0 530.124 8.117 50 30 world KKEARO C[NH+](C)CCOc1ccccc1/C=N\N1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000008386062 552991552 /nfs/dbraw/zinc/99/15/52/552991552.db2.gz OKSZYIOFSXRHJB-YWHIUUFKSA-N 1 0 521.130 5.681 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000008695309 553121169 /nfs/dbraw/zinc/12/11/69/553121169.db2.gz OTUZTUKPYDBBQX-VWLOTQADSA-N 1 0 606.399 7.082 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccs1 ZINC000008695333 553121336 /nfs/dbraw/zinc/12/13/36/553121336.db2.gz NBMKFKDMULANJK-QHCPKHFHSA-N 1 0 533.532 6.381 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1 ZINC000008817204 553152525 /nfs/dbraw/zinc/15/25/25/553152525.db2.gz JCULDSRVKFIILM-MHZLTWQESA-N 1 0 529.593 5.012 50 30 KKEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cnn1-c1ccccc1 ZINC000008817399 553152607 /nfs/dbraw/zinc/15/26/07/553152607.db2.gz XMMOLXFKQIPVGP-HSZRJFAPSA-N 1 0 513.425 5.018 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(Cl)cc1 ZINC000009046748 553204281 /nfs/dbraw/zinc/20/42/81/553204281.db2.gz XLRHLBKFZWSVQR-SANMLTNESA-N 1 0 505.014 5.367 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009065210 553205724 /nfs/dbraw/zinc/20/57/24/553205724.db2.gz PJPNYKGQEKNGEQ-CZNAVJSXSA-N 1 0 518.654 5.893 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(F)cc1 ZINC000009122168 553212044 /nfs/dbraw/zinc/21/20/44/553212044.db2.gz DGUNORLKOJDWLM-DFXXOVSGSA-N 1 0 516.613 5.477 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009123651 553212285 /nfs/dbraw/zinc/21/22/85/553212285.db2.gz APDUUDKCSLSJID-MHZLTWQESA-N 1 0 506.687 5.857 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000009123668 553212364 /nfs/dbraw/zinc/21/23/64/553212364.db2.gz QWMACSNRFOZTCR-RUZDIDTESA-N 1 0 509.603 5.002 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000009178015 553216577 /nfs/dbraw/zinc/21/65/77/553216577.db2.gz IMYHBFFPAWDBHJ-HHHXNRCGSA-N 1 0 506.687 6.001 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000009178009 553216619 /nfs/dbraw/zinc/21/66/19/553216619.db2.gz IMYHBFFPAWDBHJ-MHZLTWQESA-N 1 0 506.687 6.001 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000009271669 553231355 /nfs/dbraw/zinc/23/13/55/553231355.db2.gz OTHIOFGYFKKNRE-HHHXNRCGSA-N 1 0 524.658 5.111 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1 ZINC000009301917 553236207 /nfs/dbraw/zinc/23/62/07/553236207.db2.gz BWKNQUILICCDQP-LJAQVGFWSA-N 1 0 526.677 6.011 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 ZINC000009312479 553240471 /nfs/dbraw/zinc/24/04/71/553240471.db2.gz XHYDSTCFOPPTQR-JEPDFCTISA-N 1 0 520.670 5.198 50 30 KKEARO Cc1cc([C@H](C#N)c2nc3ccccc3o2)nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000012558515 553393745 /nfs/dbraw/zinc/39/37/45/553393745.db2.gz CNYLHLZSQFLKHJ-VWLOTQADSA-N 1 0 500.606 5.493 50 30 KKEARO O=C(C[N+]1(CCCNP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)CCOCC1)c1ccccc1 ZINC000013306228 553458451 /nfs/dbraw/zinc/45/84/51/553458451.db2.gz GGJXZRVMLATRMS-UHFFFAOYSA-N 1 0 529.597 6.002 50 30 KKEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1F ZINC000016729146 553575557 /nfs/dbraw/zinc/57/55/57/553575557.db2.gz JYKCOCNPIIVTJD-AREMUKBSSA-N 1 0 504.558 5.157 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000016731045 553577052 /nfs/dbraw/zinc/57/70/52/553577052.db2.gz UNTBMMAGDSHPQP-LJAQVGFWSA-N 1 0 528.649 6.188 50 30 KKEARO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000016734040 553578269 /nfs/dbraw/zinc/57/82/69/553578269.db2.gz MHCXUWHWPGYULV-NGOKVRLYSA-N 1 0 512.606 5.332 50 30 KKEARO CCCCCCCCCCCC/[NH+]=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@@H]3C=CC(=O)O3)CC[C@]12O ZINC000070669811 553598805 /nfs/dbraw/zinc/59/88/05/553598805.db2.gz FQJYFXFWPUOPTA-CZFHMBGBSA-N 1 0 571.843 6.689 50 30 biogenic KKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CC[C@H](c5ccc(F)cc5)[C@H](COc5ccc6c(c5)OCO6)C4)[C@H]3C[C@@H]12 ZINC000070687320 553606695 /nfs/dbraw/zinc/60/66/95/553606695.db2.gz PFHSYTOKTREZFF-HYKNWDOASA-N 1 0 561.694 6.353 50 30 biogenic KKEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+]([C@@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000019202482 553612842 /nfs/dbraw/zinc/61/28/42/553612842.db2.gz LLJXFFJGMGLGNS-PMERELPUSA-N 1 0 520.080 6.795 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020219392 553615162 /nfs/dbraw/zinc/61/51/62/553615162.db2.gz RFKDNCWKKKWHEM-SANMLTNESA-N 1 0 518.654 6.049 50 30 KKEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020219751 553615465 /nfs/dbraw/zinc/61/54/65/553615465.db2.gz YXSWOLVSHHWVHE-MHZLTWQESA-N 1 0 506.643 5.349 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000020230004 553617075 /nfs/dbraw/zinc/61/70/75/553617075.db2.gz IALRLIFEVOLVPA-NDEPHWFRSA-N 1 0 533.068 6.148 50 30 KKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](Cc3cccc4ccccc43)CC2)c1CCC(C)C ZINC000019807933 553617752 /nfs/dbraw/zinc/61/77/52/553617752.db2.gz IMQUKLSZAVITPB-UHFFFAOYSA-N 1 0 501.678 6.732 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020233052 553618748 /nfs/dbraw/zinc/61/87/48/553618748.db2.gz WDNJGOGOTQGZDH-LJAQVGFWSA-N 1 0 528.649 5.503 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020234390 553620208 /nfs/dbraw/zinc/62/02/08/553620208.db2.gz MXVVJBLGCBAXHE-DEOSSOPVSA-N 1 0 501.023 5.058 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OCC)c(OCC)c2)cc1 ZINC000020264506 553629893 /nfs/dbraw/zinc/62/98/93/553629893.db2.gz JDAAODUKJMKNBA-HHHXNRCGSA-N 1 0 524.658 5.193 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020267195 553630326 /nfs/dbraw/zinc/63/03/26/553630326.db2.gz OJNUUNSKJLGLFI-GYCJOSAFSA-N 1 0 517.453 5.627 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000020266922 553630391 /nfs/dbraw/zinc/63/03/91/553630391.db2.gz DLHDQEAKHRZPCT-HSZRJFAPSA-N 1 0 519.425 5.075 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000019938462 553637851 /nfs/dbraw/zinc/63/78/51/553637851.db2.gz MYWUOWDPVOUNCK-DCFHFQCYSA-N 1 0 506.643 5.109 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(Br)cc1 ZINC000020331715 553639724 /nfs/dbraw/zinc/63/97/24/553639724.db2.gz HLXFEQNOBONSRS-MZNJEOGPSA-N 1 0 527.459 5.083 50 30 KKEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000020391306 553645125 /nfs/dbraw/zinc/64/51/25/553645125.db2.gz UGBBVOKKASXUFE-AREMUKBSSA-N 1 0 505.014 5.449 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1F ZINC000072188432 553645696 /nfs/dbraw/zinc/64/56/96/553645696.db2.gz VBRPVCCTTFDZOL-RUZDIDTESA-N 1 0 545.493 6.459 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020438415 553648931 /nfs/dbraw/zinc/64/89/31/553648931.db2.gz BJVOPXZIQDVXLG-PIKZIKFNSA-N 1 0 520.670 5.499 50 30 KKEARO CCCC[NH+](CCCC)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21 ZINC000020439322 553649225 /nfs/dbraw/zinc/64/92/25/553649225.db2.gz XEMPBZUWBDNOMF-XOJXFWDVSA-N 1 0 511.504 6.563 50 30 KKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](Cc3ccccc3)CC2)c1Cc1ccccc1Cl ZINC000020463417 553656836 /nfs/dbraw/zinc/65/68/36/553656836.db2.gz NLNITVNIMDBZJF-UHFFFAOYSA-N 1 0 506.053 6.234 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020082468 553681873 /nfs/dbraw/zinc/68/18/73/553681873.db2.gz BHYNVULDPJZXOS-VWLOTQADSA-N 1 0 533.496 6.257 50 30 KKEARO CCCCCCCCCCCCNC(=[NH2+])NC(=S)NC(=S)NCCCCCCCCCCCC ZINC000095660890 553706770 /nfs/dbraw/zinc/70/67/70/553706770.db2.gz VHQQIJLLNKWOST-UHFFFAOYSA-N 1 0 513.906 7.691 50 30 KKEARO CCCCCCCCCC(=O)OCCN1CC[NH+]([C@H]2Cc3ccccc3Sc3ccc(OC)cc32)CC1 ZINC000022789165 553750254 /nfs/dbraw/zinc/75/02/54/553750254.db2.gz JSFYWUNIAAXWNL-NDEPHWFRSA-N 1 0 524.771 6.745 50 30 KKEARO CCCCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000097946305 553778213 /nfs/dbraw/zinc/77/82/13/553778213.db2.gz OUVHVQXKMKBSMB-ROMGYVFFSA-N 1 0 575.804 5.578 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Br)c1 ZINC000025181116 553805061 /nfs/dbraw/zinc/80/50/61/553805061.db2.gz NWFDWLIGZMQOBN-VWLOTQADSA-N 1 0 527.503 6.320 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OCC)cc1 ZINC000025181391 553805213 /nfs/dbraw/zinc/80/52/13/553805213.db2.gz RVRGABHLMKWYJW-HHHXNRCGSA-N 1 0 527.105 6.609 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000025181152 553805323 /nfs/dbraw/zinc/80/53/23/553805323.db2.gz OGAXFVOMDCVZMN-LJAQVGFWSA-N 1 0 518.742 7.163 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000025181610 553805502 /nfs/dbraw/zinc/80/55/02/553805502.db2.gz ZAJMGDMTJIBDOF-MHZLTWQESA-N 1 0 524.658 5.280 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000025181584 553805505 /nfs/dbraw/zinc/80/55/05/553805505.db2.gz SKDHHWVQGUMTKB-GDLZYMKVSA-N 1 0 520.714 6.689 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F ZINC000025183040 553805808 /nfs/dbraw/zinc/80/58/08/553805808.db2.gz NKTDMOHADUITNW-RUZDIDTESA-N 1 0 501.042 6.350 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1 ZINC000097951635 553810290 /nfs/dbraw/zinc/81/02/90/553810290.db2.gz JISQAUMSNSVPNM-PMERELPUSA-N 1 0 540.704 6.402 50 30 KKEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000097951730 553810845 /nfs/dbraw/zinc/81/08/45/553810845.db2.gz VOOTVXCEJTWUNX-GDLZYMKVSA-N 1 0 544.648 5.121 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000097952267 553814453 /nfs/dbraw/zinc/81/44/53/553814453.db2.gz AXQKZNBRLBSADJ-GDLZYMKVSA-N 1 0 544.648 5.208 50 30 KKEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000097952579 553816984 /nfs/dbraw/zinc/81/69/84/553816984.db2.gz FWKVIIWRDWCVHX-GDLZYMKVSA-N 1 0 544.648 5.121 50 30 KKEARO COc1cc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCc1ccccc1 ZINC000026532744 553819161 /nfs/dbraw/zinc/81/91/61/553819161.db2.gz AJROBCFLHOZOOV-MUUNZHRXSA-N 1 0 532.612 5.252 50 30 KKEARO Cc1cc(C)c(N=C(Nc2cccc(S(=O)(=O)N3CCCCC3)c2)Nc2c(C)cc(C)cc2C)c(C)c1 ZINC000026779951 553821229 /nfs/dbraw/zinc/82/12/29/553821229.db2.gz INQGWPLDTKAKGZ-UHFFFAOYSA-N 1 0 518.727 6.923 50 30 KKEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097955592 553831574 /nfs/dbraw/zinc/83/15/74/553831574.db2.gz OATDYXIBWQJPMA-KCWXNJEJSA-N 1 0 548.680 5.284 50 30 KKEARO C=CCOc1ccccc1C[NH2+][C@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(Cc2cccc(Cl)c2)C1 ZINC000032507769 553868688 /nfs/dbraw/zinc/86/86/88/553868688.db2.gz ALEYUWBUASJBSD-XCZPVHLTSA-N 1 0 522.064 5.136 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccc(Br)c1 ZINC000097967053 553913422 /nfs/dbraw/zinc/91/34/22/553913422.db2.gz KZBZYCNYVIPBJF-HHHXNRCGSA-N 1 0 563.492 5.867 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000097967158 553914513 /nfs/dbraw/zinc/91/45/13/553914513.db2.gz UUFRUFLVUUZJNP-SLGOVJDISA-N 1 0 554.687 5.899 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000097967496 553919510 /nfs/dbraw/zinc/91/95/10/553919510.db2.gz YLEOSTLISCVSJW-LJAQVGFWSA-N 1 0 566.695 5.202 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000097968398 553931918 /nfs/dbraw/zinc/93/19/18/553931918.db2.gz DYDOAZDLAJVSPX-HKBQPEDESA-N 1 0 586.685 5.356 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000097969017 553935759 /nfs/dbraw/zinc/93/57/59/553935759.db2.gz RXHWHNDZUNTURO-ONOMSOESSA-N 1 0 550.696 5.508 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000097969080 553936681 /nfs/dbraw/zinc/93/66/81/553936681.db2.gz LZDVFOFVWURADC-SMSORMJASA-N 1 0 564.723 5.754 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000097970121 553950066 /nfs/dbraw/zinc/95/00/66/553950066.db2.gz YGEQLMLBMKDIEO-HKBQPEDESA-N 1 0 586.685 5.356 50 30 KKEARO O=C(Nc1ccc(Cc2cc[n+](CC(=O)c3ccc(Br)cc3)cc2)cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000098023314 554120782 /nfs/dbraw/zinc/12/07/82/554120782.db2.gz ULQNANPQAZXXHV-UHFFFAOYSA-O 1 0 570.294 7.161 50 30 KKEARO CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CN1CCC(C(N)=O)([NH+]3CCCCC3)CC1)[C@@H]2c1ccc(Cl)c(Cl)c1 ZINC000098042800 554122348 /nfs/dbraw/zinc/12/23/48/554122348.db2.gz VVFDMRBZKKBTRI-WJOKGBTCSA-N 1 0 638.640 5.942 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000098046392 554138357 /nfs/dbraw/zinc/13/83/57/554138357.db2.gz DMOHURZWPJZWEX-JGCGQSQUSA-N 1 0 570.730 6.755 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000098046396 554138634 /nfs/dbraw/zinc/13/86/34/554138634.db2.gz XTBXKNFALNOEBL-SSEXGKCCSA-N 1 0 550.740 6.745 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000098046419 554138654 /nfs/dbraw/zinc/13/86/54/554138654.db2.gz VLHICEPXXCEYRZ-BHVANESWSA-N 1 0 669.218 7.817 50 30 KKEARO COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCc1ccccc1 ZINC000098046585 554141025 /nfs/dbraw/zinc/14/10/25/554141025.db2.gz ARFGUICVEDKKHM-GDLZYMKVSA-N 1 0 540.616 5.550 50 30 KKEARO O=C1C[C@@H](SC(=NCc2ccc(Cl)cc2)Nc2ccccc2)C(=O)N1c1ccc(Br)cc1 ZINC000100063227 554199267 /nfs/dbraw/zinc/19/92/67/554199267.db2.gz LDJPPDHTSQGPSG-OAQYLSRUSA-N 1 0 528.859 5.945 50 30 KKEARO Cc1cc(N2CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000054290385 554349471 /nfs/dbraw/zinc/34/94/71/554349471.db2.gz XHQYUSKIEMEAJC-UHFFFAOYSA-N 1 0 501.634 5.596 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000101338273 554734761 /nfs/dbraw/zinc/73/47/61/554734761.db2.gz GRSZNASISIKERH-YTTGMZPUSA-N 1 0 570.730 6.755 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(C)cc3)cc2)[C@H]1c1cccc(OC)c1 ZINC000101338226 554734822 /nfs/dbraw/zinc/73/48/22/554734822.db2.gz CQIYQYAXOBCWKU-SSEXGKCCSA-N 1 0 542.676 5.893 50 30 KKEARO CC[NH+](CC)[C@H](CNc1oc(-c2ccc(OCc3ccccc3Cl)cc2)nc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000101360394 554742233 /nfs/dbraw/zinc/74/22/33/554742233.db2.gz RQCFDRJJNIVBQZ-SSEXGKCCSA-N 1 0 557.138 8.238 50 30 KKEARO CC[NH+](CC)[C@@H](CNc1oc(-c2ccc(OCc3ccccc3Cl)cc2)nc1C#N)c1ccc(C(C)C)cc1 ZINC000101360721 554742508 /nfs/dbraw/zinc/74/25/08/554742508.db2.gz DMSVGBWWDWJQOV-PMERELPUSA-N 1 0 543.111 8.064 50 30 KKEARO N#CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN21 ZINC000101367013 554744003 /nfs/dbraw/zinc/74/40/03/554744003.db2.gz GNFYDEMOWDFGEM-UOWMXVQPSA-N 1 0 595.611 5.299 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OCC(C)C ZINC000102175135 554891740 /nfs/dbraw/zinc/89/17/40/554891740.db2.gz PSVPMYHBOMDWAZ-NXLSWJSLSA-N 1 0 519.469 5.710 50 30 KKEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000102369017 554915948 /nfs/dbraw/zinc/91/59/48/554915948.db2.gz YZBASRXFNLRIFC-UUALVTFQSA-N 1 0 500.595 5.249 50 30 KKEARO N#C[C@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000102415347 554924977 /nfs/dbraw/zinc/92/49/77/554924977.db2.gz PTSOMGATIKQABH-PMERELPUSA-N 1 0 566.709 5.507 50 30 KKEARO CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000102486743 554938526 /nfs/dbraw/zinc/93/85/26/554938526.db2.gz GNYDGDLTTYILLT-WZEFDDPJSA-N 1 0 520.670 5.343 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000102511748 554946516 /nfs/dbraw/zinc/94/65/16/554946516.db2.gz ABTFSOFGNZBGBL-VEZPTTSMSA-N 1 0 558.675 5.355 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(Cl)cc1 ZINC000102517423 554948515 /nfs/dbraw/zinc/94/85/15/554948515.db2.gz TUXRZLBTWMJTOF-CZNAVJSXSA-N 1 0 505.014 5.211 50 30 KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000102518720 554948980 /nfs/dbraw/zinc/94/89/80/554948980.db2.gz QCVTVDZJZPABSB-YJMWBXFMSA-N 1 0 550.696 5.351 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000102527455 554952582 /nfs/dbraw/zinc/95/25/82/554952582.db2.gz WVFCFHYPMBELKA-WGGXKBPPSA-N 1 0 544.648 5.052 50 30 KKEARO CC(=O)Oc1ccccc1C(=O)C(/C=C/c1sc2ccccc2[n+]1C)=C/C=C1/Sc2ccccc2N1C ZINC000102579699 554972025 /nfs/dbraw/zinc/97/20/25/554972025.db2.gz PIMKVSIEIFEFQU-UHFFFAOYSA-N 1 0 525.675 6.557 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCCC(C)C ZINC000102655265 554998042 /nfs/dbraw/zinc/99/80/42/554998042.db2.gz DXCCMDCTRJHYEF-ZHJYXLETSA-N 1 0 550.696 5.207 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C)cc1 ZINC000102703164 555013279 /nfs/dbraw/zinc/01/32/79/555013279.db2.gz AXVQULRASRQVEB-WGGXKBPPSA-N 1 0 512.650 5.646 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(OC)c1 ZINC000102720503 555019930 /nfs/dbraw/zinc/01/99/30/555019930.db2.gz JKQNJIPIXUAZQH-WGGXKBPPSA-N 1 0 528.649 5.346 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000102724475 555021061 /nfs/dbraw/zinc/02/10/61/555021061.db2.gz DVNZLDICCDBMPD-VEZPTTSMSA-N 1 0 526.677 6.071 50 30 KKEARO COc1ccccc1-c1nc(C[N+](C)(CC(=O)Nc2ccc(C)cc2)Cc2csc(-c3ccccc3OC)n2)cs1 ZINC000102733742 555024360 /nfs/dbraw/zinc/02/43/60/555024360.db2.gz CUWDQLQIVPVHCL-UHFFFAOYSA-O 1 0 585.775 7.045 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(O)c1 ZINC000102734243 555024671 /nfs/dbraw/zinc/02/46/71/555024671.db2.gz AFQHMOOJMZYCEH-TXTDGAROSA-N 1 0 514.622 5.043 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000102880098 555108952 /nfs/dbraw/zinc/10/89/52/555108952.db2.gz LMWPWTLBAUAACI-UUALVTFQSA-N 1 0 519.041 5.601 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102880903 555109576 /nfs/dbraw/zinc/10/95/76/555109576.db2.gz OLJXOCUODGTXSF-UUALVTFQSA-N 1 0 508.659 5.416 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102882139 555110434 /nfs/dbraw/zinc/11/04/34/555110434.db2.gz WKUIIWODISIDBP-QMMFTLRZSA-N 1 0 588.701 5.363 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000102882954 555111265 /nfs/dbraw/zinc/11/12/65/555111265.db2.gz QNEPBZKDRPXMKR-WSIKSEJKSA-N 1 0 598.740 6.141 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102884283 555113236 /nfs/dbraw/zinc/11/32/36/555113236.db2.gz FAWWBBLLEPDWHS-MIOXIQPJSA-N 1 0 542.632 5.404 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccc(Cl)cc3)cc2)c1 ZINC000102897413 555137861 /nfs/dbraw/zinc/13/78/61/555137861.db2.gz BVXVLYVOJNSRDD-CZNAVJSXSA-N 1 0 505.014 5.211 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc(Br)c1 ZINC000102927593 555152442 /nfs/dbraw/zinc/15/24/42/555152442.db2.gz PBBDBPZCGHJQIO-ZHHPLPSFSA-N 1 0 541.442 5.358 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102927850 555152684 /nfs/dbraw/zinc/15/26/84/555152684.db2.gz KIJCFVMQMWDDQQ-DFXXOVSGSA-N 1 0 543.620 5.246 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(Br)cc1 ZINC000102930158 555156503 /nfs/dbraw/zinc/15/65/03/555156503.db2.gz IPEIFJGGJORQRN-CZNAVJSXSA-N 1 0 549.465 5.320 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102930906 555158021 /nfs/dbraw/zinc/15/80/21/555158021.db2.gz QVCNREHNDZGBBM-KFLIVHAJSA-N 1 0 562.666 6.350 50 30 KKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102931110 555158337 /nfs/dbraw/zinc/15/83/37/555158337.db2.gz WCTYNZAERYWKGW-MIOXIQPJSA-N 1 0 512.650 5.510 50 30 KKEARO CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000102933324 555160538 /nfs/dbraw/zinc/16/05/38/555160538.db2.gz CGUSSGNRMNYUGO-WMRKGWLDSA-N 1 0 520.670 5.343 50 30 KKEARO N#Cc1cccc(NC(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)c(C(=O)NC3CCCCC3)c2)c1 ZINC000103024105 555214524 /nfs/dbraw/zinc/21/45/24/555214524.db2.gz QFEHMNXDCPZTIK-UHFFFAOYSA-N 1 0 536.680 5.587 50 30 KKEARO Cc1nn(-c2cccc(F)c2)c(N2CC[NH+](C(C)C)CC2)c1CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C ZINC000103205146 555338945 /nfs/dbraw/zinc/33/89/45/555338945.db2.gz AJPCGQXPLBRKRT-UHFFFAOYSA-N 1 0 613.622 6.939 50 30 KKEARO CC(C)N(C[C@@H]1C[N@H+](Cc2cccc(C(F)(F)F)c2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000103435298 555417702 /nfs/dbraw/zinc/41/77/02/555417702.db2.gz YHXNOUXVXYQOQJ-WNCULLNHSA-N 1 0 566.561 7.630 50 30 KKEARO COC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCC[NH2+]1 ZINC000103616604 555456628 /nfs/dbraw/zinc/45/66/28/555456628.db2.gz RYJLVSIPISGUEB-QGZVFWFLSA-N 1 0 539.360 7.404 50 30 KKEARO COc1ccc(-c2c3c4cc(OC)c(OC)cc4ccn3c(C)[n+]2CC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000104170354 571376012 /nfs/dbraw/zinc/37/60/12/571376012.db2.gz XEZAYLHKJFUBJX-UHFFFAOYSA-N 1 0 542.568 5.181 50 30 KKEARO CCOC(=O)c1c2c(sc1NC(=O)[C@H](C#N)c1nc3ccccc3nc1N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)CCCC2 ZINC000150476900 571511033 /nfs/dbraw/zinc/51/10/33/571511033.db2.gz FLPDOWVDTMXPFT-GDLZYMKVSA-N 1 0 670.839 6.904 50 30 KKEARO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2ccc(C)cc2)C[C@@H]1C ZINC000169680893 571557183 /nfs/dbraw/zinc/55/71/83/571557183.db2.gz WAHSUWCBRVZLHN-VVFBEHOQSA-N 1 0 523.787 6.204 50 30 KKEARO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN21 ZINC000229980058 572176615 /nfs/dbraw/zinc/17/66/15/572176615.db2.gz VEJSMGTXERMBJZ-SOOJPDKZSA-N 1 0 586.047 6.224 50 30 KKEARO CC(C)N(C[C@@H]1C[N@H+](Cc2cccc(C(F)(F)F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000248033295 572252866 /nfs/dbraw/zinc/25/28/66/572252866.db2.gz YHXNOUXVXYQOQJ-HOFKKMOUSA-N 1 0 566.561 7.630 50 30 KKEARO C[NH+](C)CCOc1cccc(C=NN2CCN([C@@H]3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)c1 ZINC000252615399 572268551 /nfs/dbraw/zinc/26/85/51/572268551.db2.gz JRWQSZYMLRVPHY-HHHXNRCGSA-N 1 0 521.130 5.681 50 30 KKEARO C[C@@H]1C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@@H+]1C ZINC000253504789 572296746 /nfs/dbraw/zinc/29/67/46/572296746.db2.gz DUWJWUDMHJCAJI-HRTUZWMSSA-N 1 0 589.865 6.487 50 30 KKEARO C[C@@H]1C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@H]4[C@@]3(C)CC2)(c2ccccc2)[C@@H](C)C[N@@H+]1C ZINC000253504798 572296764 /nfs/dbraw/zinc/29/67/64/572296764.db2.gz DUWJWUDMHJCAJI-VMRCNRFDSA-N 1 0 589.865 6.487 50 30 KKEARO CC[C@@H]1C[N@+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1OC(C)=O ZINC000257347120 572320680 /nfs/dbraw/zinc/32/06/80/572320680.db2.gz UROPHYXGAVFTRG-XJARHFHBSA-N 1 0 553.720 5.279 50 30 KKEARO COc1ccc(C(=O)C[N@@+]2(C)CCc3c4ccc5cc(OC)c(OC)cc5c4c(OC)c(OC)c3C2)cc1 ZINC000824646396 717192008 /nfs/dbraw/zinc/19/20/08/717192008.db2.gz RYOCRYOBIMEABV-YTTGMZPUSA-N 1 0 516.614 5.422 50 30 KKEARO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC000824596113 1071283539 /nfs/dbraw/zinc/28/35/39/1071283539.db2.gz MLENNGHSIKYQRU-HONJXVLYSA-N 1 0 683.198 5.361 50 30 KKEARO C(=NN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1 ZINC000245267804 1072830766 /nfs/dbraw/zinc/83/07/66/1072830766.db2.gz MKEZJGOLZRLQFL-YYUYQLJMSA-N 1 0 518.705 5.843 50 30 KKEARO CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C[N+](C)(C)C)OC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc21 ZINC001501015220 1072920663 /nfs/dbraw/zinc/92/06/63/1072920663.db2.gz DTKFNXTYJHMTOP-UETYIDDPSA-N 1 0 674.904 8.302 50 30 KKEARO CCC[C@@H]1CO[C@@](Cn2c[n+](CC(=O)c3ccc(Cl)cc3Cl)cn2)(c2ccc(Cl)cc2Cl)O1 ZINC000001823509 551709390 /nfs/dbraw/zinc/70/93/90/551709390.db2.gz YHNQOTAYEIHJIW-UZUQRXQVSA-N 1 0 530.259 5.736 50 30 KKEARO Cc1c(CCOC(=O)C2C3CC4CC(C3)CC2C4)sc[n+]1CC(=O)c1ccc(Br)cc1 ZINC000002947111 552228237 /nfs/dbraw/zinc/22/82/37/552228237.db2.gz BRSQDNDGWKZEHK-UHFFFAOYSA-N 1 0 503.482 5.147 50 30 KKEARO C=CCN(C(=O)CSc1nc2c3ccccc3sc2c(=O)n1CC[NH+](CC)CC)c1ccccc1 ZINC000002961788 552233807 /nfs/dbraw/zinc/23/38/07/552233807.db2.gz DMCSIGZFIGEEOE-UHFFFAOYSA-N 1 0 506.697 5.264 50 30 KKEARO O=C(C[N+]1(CCCNP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)CCOCC1)c1cccs1 ZINC000003168380 552298605 /nfs/dbraw/zinc/29/86/05/552298605.db2.gz QQUVRYORUOHGCU-UHFFFAOYSA-N 1 0 535.626 6.063 50 30 KKEARO O=C(C[N+]1(CCCP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)CCOCC1)c1cccs1 ZINC000003200761 552304077 /nfs/dbraw/zinc/30/40/77/552304077.db2.gz NKBJVNJYTWGRHN-UHFFFAOYSA-N 1 0 520.611 6.558 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000008383607 552987111 /nfs/dbraw/zinc/98/71/11/552987111.db2.gz JNPOEWHETXFYER-UGDMGKLASA-N 1 0 570.686 5.518 50 30 KKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CCN(c3ccccc3)CC2)c1CC[NH+]1CCN(c2ccccc2)CC1 ZINC000008426348 553018145 /nfs/dbraw/zinc/01/81/45/553018145.db2.gz BAXVYSOVBQVGAG-UHFFFAOYSA-N 1 0 555.730 5.359 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000008695315 553121351 /nfs/dbraw/zinc/12/13/51/553121351.db2.gz CRDJFLDQCXPCJS-NDEPHWFRSA-N 1 0 583.611 7.617 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000008695321 553121354 /nfs/dbraw/zinc/12/13/54/553121354.db2.gz JMYQMMOGIDOCCD-MHZLTWQESA-N 1 0 587.555 6.337 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000008738468 553130721 /nfs/dbraw/zinc/13/07/21/553130721.db2.gz CFZYCUVHRRIMDV-MHZLTWQESA-N 1 0 529.593 5.012 50 30 KKEARO COc1cccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000008738098 553130824 /nfs/dbraw/zinc/13/08/24/553130824.db2.gz AZVWCUBXCFLDEC-MUUNZHRXSA-N 1 0 514.622 5.113 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(F)cc1 ZINC000008919396 553188761 /nfs/dbraw/zinc/18/87/61/553188761.db2.gz WWVYXVRCLFBQRL-MHZLTWQESA-N 1 0 502.586 5.243 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000009123670 553212282 /nfs/dbraw/zinc/21/22/82/553212282.db2.gz DZEJHMKMVQBTDK-XMMPIXPASA-N 1 0 519.469 6.011 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(Cl)cc2)cc1Cl ZINC000009184962 553216982 /nfs/dbraw/zinc/21/69/82/553216982.db2.gz MINWKBFIEMUYFY-ZHHPLPSFSA-N 1 0 505.442 5.546 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000009240893 553226241 /nfs/dbraw/zinc/22/62/41/553226241.db2.gz MVKJIAFWNISSOO-NPJIAGGLSA-N 1 0 533.496 6.100 50 30 KKEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000009244163 553227011 /nfs/dbraw/zinc/22/70/11/553227011.db2.gz ICBAARIKSIAFQI-MHZLTWQESA-N 1 0 500.595 5.406 50 30 KKEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000009244164 553227130 /nfs/dbraw/zinc/22/71/30/553227130.db2.gz ICBAARIKSIAFQI-HHHXNRCGSA-N 1 0 500.595 5.406 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009273197 553232146 /nfs/dbraw/zinc/23/21/46/553232146.db2.gz IUBSRQSDOBMVOM-NPJIAGGLSA-N 1 0 513.078 5.800 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000009273589 553232154 /nfs/dbraw/zinc/23/21/54/553232154.db2.gz QMXNBGFLFIRKMW-NPJIAGGLSA-N 1 0 515.050 5.291 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(O)cc1 ZINC000009312299 553240314 /nfs/dbraw/zinc/24/03/14/553240314.db2.gz CQZQRICXUAOGMF-DFXXOVSGSA-N 1 0 514.622 5.043 50 30 KKEARO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000009312953 553240713 /nfs/dbraw/zinc/24/07/13/553240713.db2.gz PAVMNULEVWRBCP-KCWXNJEJSA-N 1 0 526.633 5.119 50 30 KKEARO CCOC(=O)c1c2c(sc1NC(C)=O)C(Sc1ccccc1)=C(/C=N\CCC[NH+](CC)CC)CC2 ZINC000013152462 553456908 /nfs/dbraw/zinc/45/69/08/553456908.db2.gz BQMGPIIJXGVJCJ-VEILYXNESA-N 1 0 513.729 6.136 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000015415772 553533334 /nfs/dbraw/zinc/53/33/34/553533334.db2.gz MOVYTPGJXFJXDD-VWLOTQADSA-N 1 0 501.042 6.350 50 30 KKEARO CCCn1c[n+](C(C(=O)c2ccc(OC)c(OC)c2)C(=S)Nc2cccc(Cl)c2C)c2ccccc21 ZINC000015978439 553547961 /nfs/dbraw/zinc/54/79/61/553547961.db2.gz OHOXLEXSRAMVIB-UHFFFAOYSA-O 1 0 523.078 6.369 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000016729891 553575881 /nfs/dbraw/zinc/57/58/81/553575881.db2.gz CCWNEHZQSZHZRW-NDEPHWFRSA-N 1 0 538.685 5.583 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OCCC)cc2)cc1 ZINC000016729912 553576086 /nfs/dbraw/zinc/57/60/86/553576086.db2.gz XOMWEPMBSZTNJH-MHZLTWQESA-N 1 0 508.659 5.574 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OCCCC)cc2)cc1 ZINC000016729997 553576349 /nfs/dbraw/zinc/57/63/49/553576349.db2.gz YWBCEBLQJRSXHI-GDLZYMKVSA-N 1 0 536.713 6.355 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016730913 553576947 /nfs/dbraw/zinc/57/69/47/553576947.db2.gz YOBASLXBHWFRFH-MHZLTWQESA-N 1 0 524.658 5.193 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000020149636 553594706 /nfs/dbraw/zinc/59/47/06/553594706.db2.gz UYOZMRWDYOUBIP-SANMLTNESA-N 1 0 513.078 6.172 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(OC)cc1 ZINC000020193072 553606242 /nfs/dbraw/zinc/60/62/42/553606242.db2.gz JLVHLDZROHDKPM-GDLZYMKVSA-N 1 0 528.649 5.503 50 30 KKEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH+]3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2 ZINC000070687394 553606682 /nfs/dbraw/zinc/60/66/82/553606682.db2.gz YFSJFJGUSDZTSP-IUTHBXNNSA-N 1 0 535.128 5.574 50 30 biogenic KKEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000070687390 553606728 /nfs/dbraw/zinc/60/67/28/553606728.db2.gz YFSJFJGUSDZTSP-ZDEOWBEWSA-N 1 0 535.128 5.574 50 30 biogenic KKEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000070687698 553607253 /nfs/dbraw/zinc/60/72/53/553607253.db2.gz HRHAUIBJENZANL-CPMHLSNSSA-N 1 0 535.128 5.572 50 30 biogenic KKEARO C/C(=N\OCc1nc2c3c4c(sc3ncn2n1)C(C)(C)[NH2+]C(C)(C)C4)c1ccc(Br)cc1 ZINC000019771363 553616356 /nfs/dbraw/zinc/61/63/56/553616356.db2.gz FOTFKFKRWWYBAK-XODNFHPESA-N 1 0 513.465 5.202 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020231754 553617665 /nfs/dbraw/zinc/61/76/65/553617665.db2.gz PSOCYRXNZMDQQM-HSZRJFAPSA-N 1 0 515.448 5.156 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020231751 553617738 /nfs/dbraw/zinc/61/77/38/553617738.db2.gz PSOCYRXNZMDQQM-QHCPKHFHSA-N 1 0 515.448 5.156 50 30 KKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020232821 553618574 /nfs/dbraw/zinc/61/85/74/553618574.db2.gz JFGPXLGWIJFBKS-PMERELPUSA-N 1 0 526.677 6.057 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020234395 553620219 /nfs/dbraw/zinc/62/02/19/553620219.db2.gz MXVVJBLGCBAXHE-XMMPIXPASA-N 1 0 501.023 5.058 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020263401 553629417 /nfs/dbraw/zinc/62/94/17/553629417.db2.gz KIMNRGKJQMGGCI-QHCPKHFHSA-N 1 0 515.448 5.158 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000020290273 553634935 /nfs/dbraw/zinc/63/49/35/553634935.db2.gz XNBYBBZLBZLBOC-WTYVLRPYSA-N 1 0 536.669 5.118 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1C ZINC000019938383 553637703 /nfs/dbraw/zinc/63/77/03/553637703.db2.gz IZFJOIFYFYTPMJ-GDLZYMKVSA-N 1 0 526.633 5.279 50 30 KKEARO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020330223 553639395 /nfs/dbraw/zinc/63/93/95/553639395.db2.gz WKNKLHZJDCXWRT-PZGXJGMVSA-N 1 0 534.697 5.889 50 30 KKEARO CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020357928 553642527 /nfs/dbraw/zinc/64/25/27/553642527.db2.gz IKYQLONPKGFANT-DCFHFQCYSA-N 1 0 506.643 5.109 50 30 KKEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000020057887 553671408 /nfs/dbraw/zinc/67/14/08/553671408.db2.gz SGSDZMYHBJYNEL-SSEXGKCCSA-N 1 0 520.080 6.795 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cccs1 ZINC000020101149 553686773 /nfs/dbraw/zinc/68/67/73/553686773.db2.gz YXRJCSYGRQZYFT-SANMLTNESA-N 1 0 504.652 5.556 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(C)cc1 ZINC000020100742 553686843 /nfs/dbraw/zinc/68/68/43/553686843.db2.gz ASKCRNXQCRFQOH-LJAQVGFWSA-N 1 0 512.650 5.803 50 30 KKEARO [NH2+]=C(Cc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1)NOC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000095703735 553709014 /nfs/dbraw/zinc/70/90/14/553709014.db2.gz AGIYVCDDVGZAFR-UHFFFAOYSA-N 1 0 547.839 5.903 50 30 KKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1Cc1ccccc1Cl ZINC000096021537 553717420 /nfs/dbraw/zinc/71/74/20/553717420.db2.gz SYVZTCSKZMLCCV-UHFFFAOYSA-N 1 0 582.151 7.823 50 30 KKEARO N#Cc1cccc([C@@H](CC(=O)NCC[NH+]2CCCC2)c2cn(Cc3ccc(F)cc3)c3ccccc23)c1Cl ZINC000096292494 553746499 /nfs/dbraw/zinc/74/64/99/553746499.db2.gz DIRSWRVKCMHOQR-HHHXNRCGSA-N 1 0 529.059 6.088 50 30 KKEARO CCOc1ccc(/N=C2/c3ccccc3N(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000022945530 553768445 /nfs/dbraw/zinc/76/84/45/553768445.db2.gz QPMINANCYFBMAT-JCUPVDEDSA-N 1 0 530.672 5.917 50 30 KKEARO O=C(Nc1ccc2[nH]cc(CC[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1)C(F)(F)C(F)F ZINC000023432878 553775989 /nfs/dbraw/zinc/77/59/89/553775989.db2.gz FTZOSXWQMVXULS-UHFFFAOYSA-N 1 0 516.461 5.390 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000024081421 553789097 /nfs/dbraw/zinc/78/90/97/553789097.db2.gz BYCZJOZITKBBHL-XMMPIXPASA-N 1 0 527.459 5.242 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000024117255 553789140 /nfs/dbraw/zinc/78/91/40/553789140.db2.gz YMGUFNWILYJWNI-MUUNZHRXSA-N 1 0 512.606 5.492 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000024117250 553789190 /nfs/dbraw/zinc/78/91/90/553789190.db2.gz YMGUFNWILYJWNI-NDEPHWFRSA-N 1 0 512.606 5.492 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000025181108 553805010 /nfs/dbraw/zinc/80/50/10/553805010.db2.gz FTQBNXXLMKZVTP-HHHXNRCGSA-N 1 0 508.659 5.662 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000025181237 553805294 /nfs/dbraw/zinc/80/52/94/553805294.db2.gz WJBNVWUBCAECIE-NDEPHWFRSA-N 1 0 522.686 5.970 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000025181825 553805521 /nfs/dbraw/zinc/80/55/21/553805521.db2.gz IDJLOKURJUJNPS-MHZLTWQESA-N 1 0 526.649 5.714 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000025181852 553805533 /nfs/dbraw/zinc/80/55/33/553805533.db2.gz VFEKLUDYGDIBCI-AREMUKBSSA-N 1 0 524.633 5.483 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000097953019 553818917 /nfs/dbraw/zinc/81/89/17/553818917.db2.gz YXTICQBOAYROHJ-PMERELPUSA-N 1 0 542.676 6.352 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccc(OC)c1 ZINC000026532423 553819199 /nfs/dbraw/zinc/81/91/99/553819199.db2.gz QNWYUTSFSBQLBM-LJAQVGFWSA-N 1 0 528.649 5.584 50 30 KKEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000097953136 553819465 /nfs/dbraw/zinc/81/94/65/553819465.db2.gz XGABKDZZYUTXIU-GDLZYMKVSA-N 1 0 544.648 5.121 50 30 KKEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097955595 553831486 /nfs/dbraw/zinc/83/14/86/553831486.db2.gz OATDYXIBWQJPMA-PBBNMVCDSA-N 1 0 548.680 5.284 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000097955661 553832560 /nfs/dbraw/zinc/83/25/60/553832560.db2.gz RCUJZJVTECOIJK-RCRUUEGKSA-N 1 0 540.660 6.113 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097966773 553910424 /nfs/dbraw/zinc/91/04/24/553910424.db2.gz NRWVIAGJXNHWAE-RCRUUEGKSA-N 1 0 564.723 5.898 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000097966823 553910718 /nfs/dbraw/zinc/91/07/18/553910718.db2.gz PPRAINZCUFFVNY-PBBNMVCDSA-N 1 0 550.696 5.508 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000097966820 553910772 /nfs/dbraw/zinc/91/07/72/553910772.db2.gz PPRAINZCUFFVNY-KCWXNJEJSA-N 1 0 550.696 5.508 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000097966855 553911225 /nfs/dbraw/zinc/91/12/25/553911225.db2.gz AJSHHHNNAGKZHE-SSEXGKCCSA-N 1 0 542.676 5.893 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000097966951 553912279 /nfs/dbraw/zinc/91/22/79/553912279.db2.gz ZIEXDHHBHIUBOP-SSEXGKCCSA-N 1 0 558.675 5.511 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000097967157 553914324 /nfs/dbraw/zinc/91/43/24/553914324.db2.gz UUFRUFLVUUZJNP-FWUCURJTSA-N 1 0 554.687 5.899 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Br)c2)ccc1OCc1ccccc1 ZINC000097967140 553914395 /nfs/dbraw/zinc/91/43/95/553914395.db2.gz XLVLIFCDRNNMHA-MHZLTWQESA-N 1 0 563.492 5.867 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000097969018 553935870 /nfs/dbraw/zinc/93/58/70/553935870.db2.gz RXHWHNDZUNTURO-PBBNMVCDSA-N 1 0 550.696 5.508 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000097969105 553936646 /nfs/dbraw/zinc/93/66/46/553936646.db2.gz VTRUJDYLMVBSNK-GDLZYMKVSA-N 1 0 544.648 5.121 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000097969463 553941000 /nfs/dbraw/zinc/94/10/00/553941000.db2.gz OLRSOERJFFSIBI-PMERELPUSA-N 1 0 588.701 5.520 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000097969535 553941932 /nfs/dbraw/zinc/94/19/32/553941932.db2.gz YSHFYHIGSOXAGZ-PMERELPUSA-N 1 0 588.701 5.520 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Br)cc1 ZINC000097969540 553942199 /nfs/dbraw/zinc/94/21/99/553942199.db2.gz NFOFENVBBACMQG-RUZDIDTESA-N 1 0 543.502 5.712 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCc1ccccc1 ZINC000097969880 553946458 /nfs/dbraw/zinc/94/64/58/553946458.db2.gz LYMOCUONLKHSBT-WKRVVKTRSA-N 1 0 570.686 5.518 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCCC(C)C ZINC000097970427 553953739 /nfs/dbraw/zinc/95/37/39/553953739.db2.gz QVOSGLHTZXXRQD-FWUCURJTSA-N 1 0 578.750 6.144 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000097970929 553959553 /nfs/dbraw/zinc/95/95/53/553959553.db2.gz WNXOQSIFNYBERH-IPBJYNAHSA-N 1 0 554.687 5.899 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000097970951 553959958 /nfs/dbraw/zinc/95/99/58/553959958.db2.gz XJYLMCJNTDSATE-NDEPHWFRSA-N 1 0 543.620 5.402 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000097971003 553960167 /nfs/dbraw/zinc/96/01/67/553960167.db2.gz HWZARRMZZVNSDZ-JGCGQSQUSA-N 1 0 562.666 6.506 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000097971000 553960300 /nfs/dbraw/zinc/96/03/00/553960300.db2.gz QXWYIWSXXXSXJZ-YKGWIAGDSA-N 1 0 564.723 5.898 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000097971002 553960321 /nfs/dbraw/zinc/96/03/21/553960321.db2.gz HWZARRMZZVNSDZ-YTTGMZPUSA-N 1 0 562.666 6.506 50 30 KKEARO C=CCOc1cccc2c1cc(C(=O)NC1CC[NH+](Cc3ccccc3)CC1)n2Cc1c(F)cccc1F ZINC000035927859 554101435 /nfs/dbraw/zinc/10/14/35/554101435.db2.gz OTYDMCNLHZXMGF-UHFFFAOYSA-N 1 0 515.604 5.927 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000098046429 554138888 /nfs/dbraw/zinc/13/88/88/554138888.db2.gz DBYGSMQFAPQSBM-XIFFEERXSA-N 1 0 600.756 6.763 50 30 KKEARO Cc1ccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3cccc(Oc4ccccc4)c3)cc2)cc1 ZINC000098047850 554157077 /nfs/dbraw/zinc/15/70/77/554157077.db2.gz DGNQGIJPHPDWCJ-YTTGMZPUSA-N 1 0 562.666 6.506 50 30 KKEARO O=C1C[C@H](SC(=NCc2ccc(Cl)cc2)Nc2ccccc2)C(=O)N1c1ccc(Br)cc1 ZINC000100063229 554199255 /nfs/dbraw/zinc/19/92/55/554199255.db2.gz LDJPPDHTSQGPSG-NRFANRHFSA-N 1 0 528.859 5.945 50 30 KKEARO O=C1C[C@H](SC(=NCc2ccc3c(c2)OCO3)Nc2ccccc2)C(=O)N1c1ccc(OC(F)(F)F)cc1 ZINC000100090348 554210698 /nfs/dbraw/zinc/21/06/98/554210698.db2.gz UTDSJHSCOFBLQR-QFIPXVFZSA-N 1 0 543.523 5.157 50 30 KKEARO CCOC(=O)c1c2c(sc1NC(C)=O)C(Sc1ccccc1)=C(/C=N/CCC[NH+](CC)CC)CC2 ZINC000100209040 554248597 /nfs/dbraw/zinc/24/85/97/554248597.db2.gz BQMGPIIJXGVJCJ-MTDXEUNCSA-N 1 0 513.729 6.136 50 30 KKEARO O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000043191299 554297746 /nfs/dbraw/zinc/29/77/46/554297746.db2.gz IGIZNBQUEQFVNL-UHFFFAOYSA-O 1 0 504.488 5.751 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(Br)cc1 ZINC000053319105 554335988 /nfs/dbraw/zinc/33/59/88/554335988.db2.gz KRCRHMSBJBMQRV-QFIPXVFZSA-N 1 0 527.415 5.124 50 30 KKEARO CCCCCCCCCCCCC(=O)N(C[C@H](C)/C(Nc1ccccc1)=[NH+]/c1ccccc1)c1ccccc1 ZINC000059608868 554411665 /nfs/dbraw/zinc/41/16/65/554411665.db2.gz KYIBCWITQMUASL-PMERELPUSA-N 1 0 525.781 9.809 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1O ZINC000100673205 554442160 /nfs/dbraw/zinc/44/21/60/554442160.db2.gz OIFLBNJOGCAXKT-PMERELPUSA-N 1 0 558.675 5.598 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000100737001 554461333 /nfs/dbraw/zinc/46/13/33/554461333.db2.gz ZQAAXDLLOHXGDX-PMERELPUSA-N 1 0 540.660 6.272 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000101338274 554734757 /nfs/dbraw/zinc/73/47/57/554734757.db2.gz YTQAIRKEJNIVOO-MGBGTMOVSA-N 1 0 584.757 7.145 50 30 KKEARO N#CCOc1ccccc1C(=O)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN21 ZINC000101373825 554745538 /nfs/dbraw/zinc/74/55/38/554745538.db2.gz SRROSFRNULPCOD-CXNUKBDRSA-N 1 0 569.592 5.710 50 30 KKEARO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccc(Cl)c(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101671238 554824675 /nfs/dbraw/zinc/82/46/75/554824675.db2.gz FQVKUEBUIQEIRS-BANVDVKSSA-N 1 0 554.046 5.228 50 30 KKEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102169723 554891272 /nfs/dbraw/zinc/89/12/72/554891272.db2.gz WFWHPHATXCOFMM-AYWGPLOBSA-N 1 0 505.442 5.402 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Br)c2)ccc1OCC(C)C ZINC000102175417 554891853 /nfs/dbraw/zinc/89/18/53/554891853.db2.gz MLRSETGDZFJSLE-SBXHHDGASA-N 1 0 529.475 5.166 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)ccc1OCC(C)C ZINC000102175236 554891899 /nfs/dbraw/zinc/89/18/99/554891899.db2.gz CYIYAOCDOFKHNY-UUALVTFQSA-N 1 0 506.687 5.701 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C ZINC000102175480 554892205 /nfs/dbraw/zinc/89/22/05/554892205.db2.gz SRDOJJOERRCHGH-VEZPTTSMSA-N 1 0 542.676 6.196 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000102495712 554940616 /nfs/dbraw/zinc/94/06/16/554940616.db2.gz NFIQPPWQBRDXMC-YJMWBXFMSA-N 1 0 550.696 5.351 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102507011 554944855 /nfs/dbraw/zinc/94/48/55/554944855.db2.gz AJRIINFKTVJCCX-TXTDGAROSA-N 1 0 514.622 5.559 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000102533070 554954749 /nfs/dbraw/zinc/95/47/49/554954749.db2.gz WTSIGUXJVOXUBX-VVOYAKFZSA-N 1 0 534.697 5.733 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Br)c2)ccc1OCc1ccccc1 ZINC000102533992 554955045 /nfs/dbraw/zinc/95/50/45/554955045.db2.gz OXLXPOADXUAESZ-ONQGDUAMSA-N 1 0 563.492 5.710 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)ccc1OCc1ccccc1 ZINC000102538917 554956502 /nfs/dbraw/zinc/95/65/02/554956502.db2.gz JTUARUKFNABEPC-KFLIVHAJSA-N 1 0 562.666 6.350 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000102543428 554958143 /nfs/dbraw/zinc/95/81/43/554958143.db2.gz YPCDBFQIZQSHBU-UUALVTFQSA-N 1 0 506.687 5.845 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000102554609 554963730 /nfs/dbraw/zinc/96/37/30/554963730.db2.gz PRIIEJPNHYFOCU-MIOXIQPJSA-N 1 0 566.695 5.045 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000102646368 554992429 /nfs/dbraw/zinc/99/24/29/554992429.db2.gz QCVTVDZJZPABSB-ZHJYXLETSA-N 1 0 550.696 5.351 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccs1 ZINC000102711766 555016779 /nfs/dbraw/zinc/01/67/79/555016779.db2.gz DDJCNNLGWLYEDB-CJJGVWJISA-N 1 0 504.652 5.399 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000102724469 555021083 /nfs/dbraw/zinc/02/10/83/555021083.db2.gz DVNZLDICCDBMPD-QMMFTLRZSA-N 1 0 526.677 6.071 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000102733640 555024391 /nfs/dbraw/zinc/02/43/91/555024391.db2.gz PKJRHRMBHCDJDU-WGGXKBPPSA-N 1 0 544.648 5.052 50 30 KKEARO CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000102858581 555089326 /nfs/dbraw/zinc/08/93/26/555089326.db2.gz FHQXPMQBJZUPRA-XIFSCCLJSA-N 1 0 534.697 5.733 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000102864569 555094277 /nfs/dbraw/zinc/09/42/77/555094277.db2.gz AZGAEMNPECCJSS-TVKWNQJWSA-N 1 0 564.723 5.597 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCCC(C)C ZINC000102879291 555108491 /nfs/dbraw/zinc/10/84/91/555108491.db2.gz IPGDKDCXHZIEOB-FCLPXNLHSA-N 1 0 564.723 5.597 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000102880620 555109465 /nfs/dbraw/zinc/10/94/65/555109465.db2.gz HWIVJZAKSPXJMJ-ZORLYMSLSA-N 1 0 572.702 5.745 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000102887592 555119552 /nfs/dbraw/zinc/11/95/52/555119552.db2.gz WILBKSAMCSNTGS-QMMFTLRZSA-N 1 0 556.659 5.190 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000102887589 555119558 /nfs/dbraw/zinc/11/95/58/555119558.db2.gz WILBKSAMCSNTGS-VEZPTTSMSA-N 1 0 556.659 5.190 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCCC(C)C ZINC000102889571 555123759 /nfs/dbraw/zinc/12/37/59/555123759.db2.gz QFDHYYAYWYASKG-VEZPTTSMSA-N 1 0 580.722 5.435 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000102925683 555149959 /nfs/dbraw/zinc/14/99/59/555149959.db2.gz SDIMZLRYNBVNSA-FCLPXNLHSA-N 1 0 540.660 5.353 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000102926981 555151719 /nfs/dbraw/zinc/15/17/19/555151719.db2.gz JOKRTNGYCLXDHA-YVFJIHQOSA-N 1 0 554.687 5.743 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Br)c2)cc1C ZINC000102931869 555159453 /nfs/dbraw/zinc/15/94/53/555159453.db2.gz RMOKQKJGBQYNBJ-SBXHHDGASA-N 1 0 529.475 5.310 50 30 KKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102933423 555160464 /nfs/dbraw/zinc/16/04/64/555160464.db2.gz UGGQCHUUFZWWNH-MIOXIQPJSA-N 1 0 512.650 5.510 50 30 KKEARO CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000102933320 555160545 /nfs/dbraw/zinc/16/05/45/555160545.db2.gz CGUSSGNRMNYUGO-XKHRQMKWSA-N 1 0 520.670 5.343 50 30 KKEARO CCCCCCCCC(=O)N(CCCOC)Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1 ZINC000102995806 555195216 /nfs/dbraw/zinc/19/52/16/555195216.db2.gz PCTSHAMLYXKQHH-UHFFFAOYSA-N 1 0 515.718 5.187 50 30 KKEARO CCCCCCCCCCCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)[C@H](C)CC ZINC000102999543 555199229 /nfs/dbraw/zinc/19/92/29/555199229.db2.gz JRRUKYCSPLAZQJ-MUUNZHRXSA-N 1 0 537.837 7.371 50 30 KKEARO CCCCCCCCCCCC(=O)N1CCCN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)CC1 ZINC000102999875 555199792 /nfs/dbraw/zinc/19/97/92/555199792.db2.gz AYVSAFKWORKBFJ-XIFFEERXSA-N 1 0 551.841 7.068 50 30 KKEARO CCCCCCCCCCCCCC(=O)N(CC[NH+]1CCCC1)CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1 ZINC000103000650 555200527 /nfs/dbraw/zinc/20/05/27/555200527.db2.gz ZVMGVBYVKNGIDN-UHFFFAOYSA-N 1 0 585.874 8.042 50 30 KKEARO C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3C)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000103660515 555461594 /nfs/dbraw/zinc/46/15/94/555461594.db2.gz STZYTFJPGGDRJD-GMVYAVPVSA-N 1 0 517.776 5.251 50 30 world KKEARO Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(CC(=O)c3ccc(Cl)cc3Cl)CC[C@@H]1N2C(=O)c1ccc(F)cc1 ZINC000245263608 562881549 /nfs/dbraw/zinc/88/15/49/562881549.db2.gz AZYVKUFRFDZGKF-GAGUDIQESA-N 1 0 512.432 6.287 50 30 KKEARO Cc1ccc2c(c1)[C@@H]1C[N@+](C)(CC(=O)c3ccc(Cl)cc3Cl)CC[C@@H]1N2C(=O)c1ccc(F)cc1 ZINC000245263607 562881564 /nfs/dbraw/zinc/88/15/64/562881564.db2.gz AZYVKUFRFDZGKF-FJJYDILVSA-N 1 0 512.432 6.287 50 30 KKEARO CCCCCCCCCCOC(=O)Cn1c[n+](CC(=O)OCCCCCCCCCC)c2ccccc21 ZINC000107118722 571419660 /nfs/dbraw/zinc/41/96/60/571419660.db2.gz QBZQQVQAMCLGSS-UHFFFAOYSA-N 1 0 515.759 7.297 50 30 KKEARO COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(C)=O)nc3=O)C[C@H]2OP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000150342956 571458787 /nfs/dbraw/zinc/45/87/87/571458787.db2.gz MECWEBCHRKVTNV-QQIWIMIASA-N 1 0 771.852 7.176 50 30 KKEARO Cc1cccc(/N=C2/c3ccccc3N(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)c1C ZINC000226758531 572140693 /nfs/dbraw/zinc/14/06/93/572140693.db2.gz JKTQAVUSQFBZIY-JCUPVDEDSA-N 1 0 514.673 6.136 50 30 KKEARO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OCC#N)N3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000230001782 572177721 /nfs/dbraw/zinc/17/77/21/572177721.db2.gz ACOPNLVBXTWJQM-XMFJDCMESA-N 1 0 581.628 5.579 50 30 KKEARO CCCCCCCCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@H]2c2ccc(OC)cc2)C[C@H]1C ZINC000245327919 572234441 /nfs/dbraw/zinc/23/44/41/572234441.db2.gz LLAKSFSLKQISBF-WVXBCFDCSA-N 1 0 525.759 5.514 50 30 KKEARO C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@H](C1=CCOC1=O)[NH+]1CCN(c2ccccc2F)CC1 ZINC000250604808 572259127 /nfs/dbraw/zinc/25/91/27/572259127.db2.gz ANBNJZPPIQCICX-JMOLZWJPSA-N 1 0 596.740 5.073 50 30 KKEARO COc1ccc(C=Nc2cccc(C3=[NH+]N(c4ccccc4)[C@H](c4ccc(Br)cc4)C3)c2)cc1 ZINC000252677869 572281281 /nfs/dbraw/zinc/28/12/81/572281281.db2.gz AIKLOCPDGOFHGR-LJAQVGFWSA-N 1 0 510.435 7.564 50 30 KKEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH+]3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2 ZINC000252695329 572281893 /nfs/dbraw/zinc/28/18/93/572281893.db2.gz YFSJFJGUSDZTSP-WMXKERROSA-N 1 0 535.128 5.574 50 30 KKEARO CN(C)c1ccc2c(c1)C(C)(C)c1cc3c(cc1=C2)CCC[N+]=3CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21 ZINC000257373345 572322369 /nfs/dbraw/zinc/32/23/69/572322369.db2.gz XENOFQSJLSZEPN-CHRJYYARSA-O 1 0 702.002 5.232 50 30 in-vitro KKEARO CCN1c2cc(C#N)ccc2N(c2ccccc2)/C1=C\C=C(\C=C\c1n(-c2ccccc2)c2ccc(C#N)cc2[n+]1CC)c1ccccc1 ZINC000685944461 1070941968 /nfs/dbraw/zinc/94/19/68/1070941968.db2.gz OPXHBASPPOCWJJ-UHFFFAOYSA-N 1 0 635.795 9.298 50 30 KKEARO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC000824596118 1071283868 /nfs/dbraw/zinc/28/38/68/1071283868.db2.gz MLENNGHSIKYQRU-IXURGBRSSA-N 1 0 683.198 5.361 50 30 KKEARO CCC[C@@H]1CO[C@](Cn2c[n+](CC(=O)c3ccc(Cl)cc3Cl)cn2)(c2ccc(Cl)cc2Cl)O1 ZINC000001823507 551709379 /nfs/dbraw/zinc/70/93/79/551709379.db2.gz YHNQOTAYEIHJIW-HXOBKFHXSA-N 1 0 530.259 5.736 50 30 KKEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(OCc3ccc(C#N)cc3)C(=O)N2CC[NH+](C)C)c1 ZINC000003334962 552360815 /nfs/dbraw/zinc/36/08/15/552360815.db2.gz GYLJTBHZPNYWEG-SSEXGKCCSA-N 1 0 537.660 5.454 50 30 KKEARO COc1cccc(NC(=S)C(C(=O)c2cc(C)n(-c3ccccc3)c2C)[n+]2ccc(C(C)(C)C)cc2)c1 ZINC000003369867 552375005 /nfs/dbraw/zinc/37/50/05/552375005.db2.gz GJXULBSEKGDIPP-UHFFFAOYSA-O 1 0 512.699 6.739 50 30 KKEARO C[NH+](C)CCOc1cccc(/C=N\N2CCN([C@@H]3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)c1 ZINC000008386059 552991579 /nfs/dbraw/zinc/99/15/79/552991579.db2.gz JRWQSZYMLRVPHY-KAMITORLSA-N 1 0 521.130 5.681 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(CC)cc1 ZINC000008695311 553121324 /nfs/dbraw/zinc/12/13/24/553121324.db2.gz IZDIXFYTYMKGEU-MHZLTWQESA-N 1 0 555.557 6.882 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000008695314 553121340 /nfs/dbraw/zinc/12/13/40/553121340.db2.gz CRDJFLDQCXPCJS-MUUNZHRXSA-N 1 0 583.611 7.617 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Br)c1 ZINC000008774785 553142309 /nfs/dbraw/zinc/14/23/09/553142309.db2.gz LOKVWCOZLYIMDB-SANMLTNESA-N 1 0 557.529 6.328 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)cc1C ZINC000008816826 553152051 /nfs/dbraw/zinc/15/20/51/553152051.db2.gz KQEIQBAZGKNQKI-QHCPKHFHSA-N 1 0 515.448 5.076 50 30 KKEARO O=C(C[n+]1ccc(CCSc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000008817704 553152839 /nfs/dbraw/zinc/15/28/39/553152839.db2.gz RSGSFQFSDBVLRI-UHFFFAOYSA-N 1 0 513.683 6.568 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(F)cc1 ZINC000008919400 553188739 /nfs/dbraw/zinc/18/87/39/553188739.db2.gz WWVYXVRCLFBQRL-HHHXNRCGSA-N 1 0 502.586 5.243 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000008985926 553196403 /nfs/dbraw/zinc/19/64/03/553196403.db2.gz PKQSAHSPGZDXHS-CZNAVJSXSA-N 1 0 513.078 6.016 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccc(Br)c1 ZINC000008987384 553196562 /nfs/dbraw/zinc/19/65/62/553196562.db2.gz UKLNPICEFYUIKF-XMMPIXPASA-N 1 0 529.475 5.322 50 30 KKEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009065355 553205888 /nfs/dbraw/zinc/20/58/88/553205888.db2.gz CMVSYURTQPSMFZ-ONQGDUAMSA-N 1 0 506.643 5.192 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000009067537 553206411 /nfs/dbraw/zinc/20/64/11/553206411.db2.gz YHQHXGRGXFYFPV-XMMPIXPASA-N 1 0 529.475 5.466 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccs1 ZINC000009068515 553206602 /nfs/dbraw/zinc/20/66/02/553206602.db2.gz QGHIXJLMQFQVRN-CZNAVJSXSA-N 1 0 504.652 5.399 50 30 KKEARO COc1ccc(/C=N/c2cccc(C3=[NH+]N(c4ccccc4)[C@@H](c4ccc(Br)cc4)C3)c2)cc1 ZINC000009183422 553216608 /nfs/dbraw/zinc/21/66/08/553216608.db2.gz AIKLOCPDGOFHGR-NQFKHPPRSA-N 1 0 510.435 7.564 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OCC(C)C ZINC000009271278 553230701 /nfs/dbraw/zinc/23/07/01/553230701.db2.gz FSYUJGKKTNCOQO-XMMPIXPASA-N 1 0 519.469 5.867 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OCC)c(OC)c2)cc1C ZINC000009301979 553236193 /nfs/dbraw/zinc/23/61/93/553236193.db2.gz MRZZGKUJIWVJJF-HHHXNRCGSA-N 1 0 524.658 5.111 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1 ZINC000009339485 553243440 /nfs/dbraw/zinc/24/34/40/553243440.db2.gz BWKNQUILICCDQP-GDLZYMKVSA-N 1 0 526.677 6.011 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009354469 553246022 /nfs/dbraw/zinc/24/60/22/553246022.db2.gz JYIFDXNJARNUPN-XKHRQMKWSA-N 1 0 520.670 5.343 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(F)cc1 ZINC000009437199 553264806 /nfs/dbraw/zinc/26/48/06/553264806.db2.gz BOADGFWGUNIZNX-ONQGDUAMSA-N 1 0 502.586 5.168 50 30 KKEARO CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000013685428 553485086 /nfs/dbraw/zinc/48/50/86/553485086.db2.gz KOKHMMWSJBZRGK-RUZDIDTESA-N 1 0 505.622 5.100 50 30 KKEARO N#Cc1ccc(N2C(=S)C3(CCCCC3)[C@H]([NH+]3CCCCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 ZINC000015861783 553537835 /nfs/dbraw/zinc/53/78/35/553537835.db2.gz BYVKAZHPMTXSQB-YMIGHSEASA-N 1 0 500.756 6.878 50 30 KKEARO Cc1cc(C)c(/N=C2\[C@@H]([NH+]3CCCCC3)C3(CCCCC3)C(=S)N2c2cccc(C(F)(F)F)c2)c(C)c1 ZINC000015861777 553537844 /nfs/dbraw/zinc/53/78/44/553537844.db2.gz ROEANYSMJLBQAO-USBPOQAUSA-N 1 0 527.700 8.313 50 30 KKEARO CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1[NH+]1CCCCC1 ZINC000015861679 553537851 /nfs/dbraw/zinc/53/78/51/553537851.db2.gz ITUFTNDCJGEIMD-DHLMGKHISA-N 1 0 503.678 7.101 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000016713780 553575331 /nfs/dbraw/zinc/57/53/31/553575331.db2.gz BFYZIEYIIFVLCY-GDLZYMKVSA-N 1 0 528.649 5.962 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000016713800 553575443 /nfs/dbraw/zinc/57/54/43/553575443.db2.gz FUIZQMMOFKCRBN-HSZRJFAPSA-N 1 0 505.442 5.477 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000016731056 553577075 /nfs/dbraw/zinc/57/70/75/553577075.db2.gz HBKOLHHTCNABNW-MUUNZHRXSA-N 1 0 538.685 5.583 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000016734098 553578247 /nfs/dbraw/zinc/57/82/47/553578247.db2.gz GLEHLYVGHAVGQI-MMTVBGGISA-N 1 0 536.669 5.118 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000016741556 553579768 /nfs/dbraw/zinc/57/97/68/553579768.db2.gz TXQLQLYXLZHTHP-MUUNZHRXSA-N 1 0 528.605 5.170 50 30 KKEARO COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)C[NH2+]CCc3c[nH]c4ccc(F)cc34)c3ccccc23)cc1 ZINC000016957681 553585408 /nfs/dbraw/zinc/58/54/08/553585408.db2.gz GBKLCYGBVNXGEY-BPWUHNBSSA-N 1 0 511.597 5.360 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020132143 553591952 /nfs/dbraw/zinc/59/19/52/553591952.db2.gz VUCVLBVBXCSNNB-RUZDIDTESA-N 1 0 515.050 5.448 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020132139 553591987 /nfs/dbraw/zinc/59/19/87/553591987.db2.gz VUCVLBVBXCSNNB-VWLOTQADSA-N 1 0 515.050 5.448 50 30 KKEARO CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020149637 553594630 /nfs/dbraw/zinc/59/46/30/553594630.db2.gz QVZHEOBJYCUSCB-UHFFFAOYSA-N 1 0 513.689 6.922 50 30 KKEARO CCCCCCCCOC(=O)c1c2cc(OC(C)=O)c(Br)cc2n(C)c1CSC(N)=[NH2+] ZINC000017595959 553598771 /nfs/dbraw/zinc/59/87/71/553598771.db2.gz VZWKDYHNAFXALD-UHFFFAOYSA-N 1 0 512.470 5.510 50 30 KKEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH+]3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C(=O)O[C@@H]1C2 ZINC000070687826 553607548 /nfs/dbraw/zinc/60/75/48/553607548.db2.gz XYVTWDNTBKSHPD-KIFYEBFYSA-N 1 0 536.663 5.199 50 30 biogenic KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020219843 553615831 /nfs/dbraw/zinc/61/58/31/553615831.db2.gz PMMBKPPLCGQTCX-VWLOTQADSA-N 1 0 504.627 5.659 50 30 KKEARO N#Cc1c2c(c(N3CC[NH+]([C@H](c4ccccc4)c4ccccc4Cl)CC3)n3c4ccccc4nc13)CCC2 ZINC000019790532 553616408 /nfs/dbraw/zinc/61/64/08/553616408.db2.gz HTWLRSACBJZYOY-SSEXGKCCSA-N 1 0 518.064 6.413 50 30 KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020233057 553618836 /nfs/dbraw/zinc/61/88/36/553618836.db2.gz WDNJGOGOTQGZDH-GDLZYMKVSA-N 1 0 528.649 5.503 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 ZINC000020266822 553630401 /nfs/dbraw/zinc/63/04/01/553630401.db2.gz NGDOGQKMAPRWSX-KPURRNSFSA-N 1 0 534.697 5.745 50 30 KKEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020291539 553635311 /nfs/dbraw/zinc/63/53/11/553635311.db2.gz DCUHVDZAFWAEPF-NFQMXDRXSA-N 1 0 506.643 5.109 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OCCC(C)C)c1 ZINC000020292782 553635748 /nfs/dbraw/zinc/63/57/48/553635748.db2.gz KRJUYDIEEAMLDE-MUUNZHRXSA-N 1 0 536.669 5.193 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(Br)cc1 ZINC000020331700 553639701 /nfs/dbraw/zinc/63/97/01/553639701.db2.gz HLXFEQNOBONSRS-XDHUDOTRSA-N 1 0 527.459 5.083 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 ZINC000020357445 553642273 /nfs/dbraw/zinc/64/22/73/553642273.db2.gz KGRAIYFOPDDGTL-PIKZIKFNSA-N 1 0 520.670 5.355 50 30 KKEARO CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020357935 553642685 /nfs/dbraw/zinc/64/26/85/553642685.db2.gz IKYQLONPKGFANT-NFQMXDRXSA-N 1 0 506.643 5.109 50 30 KKEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000020391302 553645088 /nfs/dbraw/zinc/64/50/88/553645088.db2.gz UGBBVOKKASXUFE-SANMLTNESA-N 1 0 505.014 5.449 50 30 KKEARO CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019995671 553652914 /nfs/dbraw/zinc/65/29/14/553652914.db2.gz ASOCDOMLANQTHN-SANMLTNESA-N 1 0 518.665 5.065 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000020518395 553668645 /nfs/dbraw/zinc/66/86/45/553668645.db2.gz YNNHJFSZFGATNL-PIIWDFAUSA-N 1 0 536.669 5.118 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(O)cc1 ZINC000020081313 553680291 /nfs/dbraw/zinc/68/02/91/553680291.db2.gz ZPYXQXVUVNTNMW-MUUNZHRXSA-N 1 0 514.622 5.200 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020101185 553687111 /nfs/dbraw/zinc/68/71/11/553687111.db2.gz HNXMXTSQQVVODE-MUUNZHRXSA-N 1 0 520.714 6.247 50 30 KKEARO C=CC[N@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000085893475 553690390 /nfs/dbraw/zinc/69/03/90/553690390.db2.gz AGIALSQRFZTBOP-RAWUVJNISA-N 1 0 551.768 6.592 50 30 biogenic KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000024081226 553788767 /nfs/dbraw/zinc/78/87/67/553788767.db2.gz QBFFQUUAXRCCBJ-XMMPIXPASA-N 1 0 529.475 5.466 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000025181012 553805003 /nfs/dbraw/zinc/80/50/03/553805003.db2.gz GVFNDOHZUPABIH-MHZLTWQESA-N 1 0 508.659 5.574 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000025181072 553805031 /nfs/dbraw/zinc/80/50/31/553805031.db2.gz IELMGSJKKCWHJY-AREMUKBSSA-N 1 0 506.643 5.344 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1Cl ZINC000025182025 553805512 /nfs/dbraw/zinc/80/55/12/553805512.db2.gz ZDZOAFJCNKIBDV-VWLOTQADSA-N 1 0 501.042 6.350 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000025181592 553805529 /nfs/dbraw/zinc/80/55/29/553805529.db2.gz PSILKNCZPADEPU-NDEPHWFRSA-N 1 0 538.685 5.583 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000025182017 553805537 /nfs/dbraw/zinc/80/55/37/553805537.db2.gz LIAXJLCUCXFRAU-RUZDIDTESA-N 1 0 501.042 6.350 50 30 KKEARO COc1ccccc1N[P+](Nc1ccccc1OC)(Nc1ccccc1OC)Nc1ccccc1OC ZINC000025502247 553809551 /nfs/dbraw/zinc/80/95/51/553809551.db2.gz ZFHYUXBWHUCOJU-UHFFFAOYSA-N 1 0 519.562 7.147 50 30 KKEARO CC[NH+](CC)[C@H](CNc1oc(-c2ccc(OCc3ccccc3Cl)cc2)nc1C#N)c1ccccc1 ZINC000032624488 553870524 /nfs/dbraw/zinc/87/05/24/553870524.db2.gz CWCAVSSJSUPOLO-HHHXNRCGSA-N 1 0 501.030 6.941 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000097966822 553910674 /nfs/dbraw/zinc/91/06/74/553910674.db2.gz PPRAINZCUFFVNY-ONOMSOESSA-N 1 0 550.696 5.508 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000097966821 553910818 /nfs/dbraw/zinc/91/08/18/553910818.db2.gz PPRAINZCUFFVNY-LGGPFLRQSA-N 1 0 550.696 5.508 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000097966870 553911084 /nfs/dbraw/zinc/91/10/84/553911084.db2.gz ATFYGAYHRBZQQA-MUUNZHRXSA-N 1 0 543.620 5.402 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000097966884 553911561 /nfs/dbraw/zinc/91/15/61/553911561.db2.gz IHDSABODTUKACD-WJOKGBTCSA-N 1 0 572.702 5.901 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cccc(Br)c1 ZINC000097966916 553911963 /nfs/dbraw/zinc/91/19/63/553911963.db2.gz KBLOTZLXUJBOEP-NDEPHWFRSA-N 1 0 577.519 6.257 50 30 KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097967010 553912641 /nfs/dbraw/zinc/91/26/41/553912641.db2.gz QVELKKQAOUYNCZ-ONOMSOESSA-N 1 0 550.696 5.508 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000097967021 553913132 /nfs/dbraw/zinc/91/31/32/553913132.db2.gz ZJXVTXBFNRFXJP-RCRUUEGKSA-N 1 0 564.723 5.898 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2Cl)ccc1OCc1ccccc1 ZINC000097967149 553914526 /nfs/dbraw/zinc/91/45/26/553914526.db2.gz FMPYXSXIGCXCKC-HHHXNRCGSA-N 1 0 553.486 6.411 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCCC(C)C ZINC000097967761 553922681 /nfs/dbraw/zinc/92/26/81/553922681.db2.gz GHIHHQINBWGUKF-LGGPFLRQSA-N 1 0 550.696 5.364 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccc(Br)c2)cc1C ZINC000097969028 553935901 /nfs/dbraw/zinc/93/59/01/553935901.db2.gz XMMLLUUBWCFKML-VWLOTQADSA-N 1 0 543.502 5.857 50 30 KKEARO COc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000097969060 553936229 /nfs/dbraw/zinc/93/62/29/553936229.db2.gz PDHXOLMCWYYZFT-GDLZYMKVSA-N 1 0 574.674 5.130 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097969049 553936260 /nfs/dbraw/zinc/93/62/60/553936260.db2.gz CMTSRNOJPBJOCC-MUUNZHRXSA-N 1 0 543.620 5.402 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000097969106 553936559 /nfs/dbraw/zinc/93/65/59/553936559.db2.gz VTRUJDYLMVBSNK-LJAQVGFWSA-N 1 0 544.648 5.121 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C ZINC000097969447 553941189 /nfs/dbraw/zinc/94/11/89/553941189.db2.gz PIJFHDBTAVUWHL-HHHXNRCGSA-N 1 0 554.684 5.120 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCc1ccccc1 ZINC000097969881 553946303 /nfs/dbraw/zinc/94/63/03/553946303.db2.gz LYMOCUONLKHSBT-UGDMGKLASA-N 1 0 570.686 5.518 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000097969898 553946467 /nfs/dbraw/zinc/94/64/67/553946467.db2.gz SQENIDDDYHXZSL-SSEXGKCCSA-N 1 0 556.659 5.347 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000097971001 553960330 /nfs/dbraw/zinc/96/03/30/553960330.db2.gz QXWYIWSXXXSXJZ-RCRUUEGKSA-N 1 0 564.723 5.898 50 30 KKEARO Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)C(C(=O)c1ccc(OC(F)F)cc1OC(F)F)[n+]1ccc(C(C)(C)C)cc1 ZINC000097981942 553998273 /nfs/dbraw/zinc/99/82/73/553998273.db2.gz SJFCTSZBWGZQRI-UHFFFAOYSA-O 1 0 642.717 6.084 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000098046393 554138231 /nfs/dbraw/zinc/13/82/31/554138231.db2.gz DMOHURZWPJZWEX-YTTGMZPUSA-N 1 0 570.730 6.755 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000098046380 554138277 /nfs/dbraw/zinc/13/82/77/554138277.db2.gz WAYGONYCHIUNJS-GDLZYMKVSA-N 1 0 552.712 5.973 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1 ZINC000098046385 554138343 /nfs/dbraw/zinc/13/83/43/554138343.db2.gz WPAQWDPFTPTFCU-YTTGMZPUSA-N 1 0 586.729 6.373 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000098046416 554138631 /nfs/dbraw/zinc/13/86/31/554138631.db2.gz YWVTZMXUOIJXAI-PGUFJCEWSA-N 1 0 622.737 7.294 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000098046437 554138910 /nfs/dbraw/zinc/13/89/10/554138910.db2.gz LRMBCLFKSRGGLW-PMERELPUSA-N 1 0 542.676 5.975 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1Cl ZINC000098047698 554154957 /nfs/dbraw/zinc/15/49/57/554154957.db2.gz WRRRKIDFCRLSLW-LJAQVGFWSA-N 1 0 563.094 6.238 50 30 KKEARO Cc1ccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3cccc(Oc4ccccc4)c3)cc2)cc1 ZINC000098047849 554157041 /nfs/dbraw/zinc/15/70/41/554157041.db2.gz DGNQGIJPHPDWCJ-JGCGQSQUSA-N 1 0 562.666 6.506 50 30 KKEARO O=C1C[C@H](SC(=NCc2ccc(Cl)cc2)Nc2ccccc2)C(=O)N1c1cccc(Br)c1 ZINC000100063225 554199264 /nfs/dbraw/zinc/19/92/64/554199264.db2.gz QBSBSCDEDXUALE-NRFANRHFSA-N 1 0 528.859 5.945 50 30 KKEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC ZINC000036301885 554211998 /nfs/dbraw/zinc/21/19/98/554211998.db2.gz AZVMHFPGFGBOLN-QHCPKHFHSA-N 1 0 500.039 5.411 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(Br)cc1 ZINC000053319106 554335830 /nfs/dbraw/zinc/33/58/30/554335830.db2.gz KRCRHMSBJBMQRV-JOCHJYFZSA-N 1 0 527.415 5.124 50 30 KKEARO CC(C)(C)c1cc[n+](C(C(=O)c2ccc(OC(F)F)cc2OC(F)F)C(=S)NCc2ccc3c(c2)OCO3)cc1 ZINC000053388844 554348370 /nfs/dbraw/zinc/34/83/70/554348370.db2.gz QUYBAOSUAJVSNO-UHFFFAOYSA-O 1 0 579.592 5.932 50 30 KKEARO N#Cc1c2c(c(N3CC[NH+](CCOC(c4ccccc4)c4ccccc4)CC3)n3c4ccccc4nc13)CCC2 ZINC000054290389 554349425 /nfs/dbraw/zinc/34/94/25/554349425.db2.gz NZSIVEQRYFXJQG-UHFFFAOYSA-N 1 0 527.672 5.776 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(Br)c1 ZINC000059090985 554374422 /nfs/dbraw/zinc/37/44/22/554374422.db2.gz SYXKPZCOPUIERN-AREMUKBSSA-N 1 0 541.530 6.628 50 30 KKEARO CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CN1CCCC1=O)C[N+]1(C)CCCCC1 ZINC000100796576 554473943 /nfs/dbraw/zinc/47/39/43/554473943.db2.gz PGARKKYAQUMKCE-LJAQVGFWSA-N 1 0 507.824 7.413 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000101338270 554734799 /nfs/dbraw/zinc/73/47/99/554734799.db2.gz GRSZNASISIKERH-JGCGQSQUSA-N 1 0 570.730 6.755 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000101338222 554734873 /nfs/dbraw/zinc/73/48/73/554734873.db2.gz OEFXPVLVIYXNEQ-PSXMRANNSA-N 1 0 634.773 7.163 50 30 KKEARO CC(C)CN(C[C@@H]1C[N@H+](Cc2cccc(C(F)(F)F)c2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000102096934 554879703 /nfs/dbraw/zinc/87/97/03/554879703.db2.gz IUNKPUUJZYOVBE-RBJSKKJNSA-N 1 0 580.588 7.877 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102169192 554890874 /nfs/dbraw/zinc/89/08/74/554890874.db2.gz IABJSEVDOSJNIF-QMMFTLRZSA-N 1 0 542.676 6.196 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Br)cc2)ccc1OCC(C)C ZINC000102175185 554891617 /nfs/dbraw/zinc/89/16/17/554891617.db2.gz FVJDTSBCCYHANL-NXLSWJSLSA-N 1 0 529.475 5.166 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102498372 554941573 /nfs/dbraw/zinc/94/15/73/554941573.db2.gz QNBXSOUWAQOUPZ-VEZPTTSMSA-N 1 0 542.676 5.736 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccc(Br)c1 ZINC000102525119 554951630 /nfs/dbraw/zinc/95/16/30/554951630.db2.gz MJFKREJTFGCNFB-UUALVTFQSA-N 1 0 563.492 5.710 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)ccc1OCc1ccccc1 ZINC000102527210 554952526 /nfs/dbraw/zinc/95/25/26/554952526.db2.gz MOOBWTUHHYDUEU-UUALVTFQSA-N 1 0 502.586 5.087 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 ZINC000102527004 554952585 /nfs/dbraw/zinc/95/25/85/554952585.db2.gz LAWTZRNFKCHIIB-VVOYAKFZSA-N 1 0 534.697 5.589 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Br)cc2)cc1C ZINC000102536149 554955696 /nfs/dbraw/zinc/95/56/96/554955696.db2.gz FXJGZBCPRHVGCB-NXLSWJSLSA-N 1 0 529.475 5.310 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000102536141 554955717 /nfs/dbraw/zinc/95/57/17/554955717.db2.gz RPLYWORLYARGHG-BBHPREIXSA-N 1 0 554.687 5.743 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102537705 554956217 /nfs/dbraw/zinc/95/62/17/554956217.db2.gz JJQGPGPLFHDUDI-UUALVTFQSA-N 1 0 553.486 6.254 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000102554601 554963749 /nfs/dbraw/zinc/96/37/49/554963749.db2.gz PRIIEJPNHYFOCU-WGGXKBPPSA-N 1 0 566.695 5.045 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000102622009 554987450 /nfs/dbraw/zinc/98/74/50/554987450.db2.gz HQPVGNPEQLIKFA-LJAQVGFWSA-N 1 0 544.648 5.203 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000102644179 554991412 /nfs/dbraw/zinc/99/14/12/554991412.db2.gz RCMVUFYOELLUKK-TVKWNQJWSA-N 1 0 564.723 5.741 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(OC)cc1 ZINC000102725457 555021294 /nfs/dbraw/zinc/02/12/94/555021294.db2.gz DJFWCXFWWWDTIN-WGGXKBPPSA-N 1 0 528.649 5.346 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000102859198 555089710 /nfs/dbraw/zinc/08/97/10/555089710.db2.gz XQPGXINKRUBLAM-ZHJYXLETSA-N 1 0 550.696 5.351 50 30 KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000102863947 555093569 /nfs/dbraw/zinc/09/35/69/555093569.db2.gz DPHYKWVCLCFREI-NPJIAGGLSA-N 1 0 515.050 5.291 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102864787 555094465 /nfs/dbraw/zinc/09/44/65/555094465.db2.gz JSHZJHDSWBXRCE-JHRPXHEESA-N 1 0 590.720 7.130 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000102872248 555102843 /nfs/dbraw/zinc/10/28/43/555102843.db2.gz CIGKVBGIEOQLDS-VEZPTTSMSA-N 1 0 580.722 5.579 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102875447 555105467 /nfs/dbraw/zinc/10/54/67/555105467.db2.gz QIZDWMHXOQUGKY-QMMFTLRZSA-N 1 0 542.676 5.736 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCCC(C)C ZINC000102879292 555108365 /nfs/dbraw/zinc/10/83/65/555108365.db2.gz IPGDKDCXHZIEOB-TVKWNQJWSA-N 1 0 564.723 5.597 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102880899 555109488 /nfs/dbraw/zinc/10/94/88/555109488.db2.gz OLJXOCUODGTXSF-ONQGDUAMSA-N 1 0 508.659 5.416 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000102880634 555109527 /nfs/dbraw/zinc/10/95/27/555109527.db2.gz ADGCNDXXNJYEPB-OHIHJGSSSA-N 1 0 578.750 6.131 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCCC(C)C ZINC000102889574 555123747 /nfs/dbraw/zinc/12/37/47/555123747.db2.gz QFDHYYAYWYASKG-QMMFTLRZSA-N 1 0 580.722 5.435 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000102893623 555131434 /nfs/dbraw/zinc/13/14/34/555131434.db2.gz HRJILUSBJGYUSW-VIDUVWHZSA-N 1 0 584.713 5.751 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000102895080 555133745 /nfs/dbraw/zinc/13/37/45/555133745.db2.gz ULALLQIZAFPFDL-VEZPTTSMSA-N 1 0 556.659 5.190 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000102927012 555151701 /nfs/dbraw/zinc/15/17/01/555151701.db2.gz BDSXDCVUVNEPRY-ZCCBWQDPSA-N 1 0 584.713 5.751 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1 ZINC000102931197 555158626 /nfs/dbraw/zinc/15/86/26/555158626.db2.gz OVXNLSXNLFGAPG-VEZPTTSMSA-N 1 0 540.704 6.245 50 30 KKEARO CCCCCCCCC(=O)N(CCCOC)Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1 ZINC000102995820 555195159 /nfs/dbraw/zinc/19/51/59/555195159.db2.gz PEJKMGPIKHLLSF-UHFFFAOYSA-N 1 0 511.755 5.438 50 30 KKEARO CCCCCCCCS(=O)(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000103013456 555207876 /nfs/dbraw/zinc/20/78/76/555207876.db2.gz DNRIEEFASLTSNN-NDEPHWFRSA-N 1 0 549.778 5.059 50 30 KKEARO Cc1ccc2c(c1)[C@@H]1C[N@+](C)(CC(=O)Nc3ccccc3Cl)CC[C@H]1N2C(=O)c1ccccc1Cl ZINC000239338886 562881239 /nfs/dbraw/zinc/88/12/39/562881239.db2.gz LJKFYGXKWRCRGW-WOOLHHSCSA-O 1 0 509.457 5.903 50 30 KKEARO Cc1ccc2c(c1)[C@@H]1C[N@+](C)(CC(=O)Nc3ccccc3Cl)CC[C@@H]1N2C(=O)c1ccccc1Cl ZINC000239338885 562881249 /nfs/dbraw/zinc/88/12/49/562881249.db2.gz LJKFYGXKWRCRGW-OQVBUGTNSA-O 1 0 509.457 5.903 50 30 KKEARO N#CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)N3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103527753 571361780 /nfs/dbraw/zinc/36/17/80/571361780.db2.gz JMIJXPJYAZSMMS-NLCLVCPQSA-N 1 0 586.047 6.224 50 30 KKEARO C[C@H](Cc1ccccc1)n1n[o+]c(N=C([O-])Nc2ccc(Br)cc2Br)c1Br ZINC000136224820 571449192 /nfs/dbraw/zinc/44/91/92/571449192.db2.gz ZHZKJGOLLYYBKZ-LLVKDONJSA-O 1 0 560.064 5.711 50 30 KKEARO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2ccccc2C)C[C@@H]1C ZINC000169680766 571556954 /nfs/dbraw/zinc/55/69/54/571556954.db2.gz KELPGJRNJIWNQE-VVFBEHOQSA-N 1 0 523.787 6.204 50 30 KKEARO O=C(/C=C\c1ccc(Cl)cc1)c1c(-c2ccccc2)nc2n(CC[NH+]3CCCCC3)c3ccccc3n12 ZINC000334163546 572154782 /nfs/dbraw/zinc/15/47/82/572154782.db2.gz WMNGEFDRRJWTEA-SDXDJHTJSA-N 1 0 509.053 6.991 50 30 KKEARO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)C[C@H]1C ZINC000245325597 572231921 /nfs/dbraw/zinc/23/19/21/572231921.db2.gz BGSCYCIUWSYCGQ-AYWVHJORSA-N 1 0 509.760 5.896 50 30 KKEARO C[NH+](C)CCOc1ccccc1C=NN1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000252623128 572269845 /nfs/dbraw/zinc/26/98/45/572269845.db2.gz OKSZYIOFSXRHJB-AREMUKBSSA-N 1 0 521.130 5.681 50 30 KKEARO C[C@@H]1C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@@H+]1C ZINC000253504795 572296752 /nfs/dbraw/zinc/29/67/52/572296752.db2.gz DUWJWUDMHJCAJI-IRLBGZBMSA-N 1 0 589.865 6.487 50 30 KKEARO C/C=C1/C[N@+]2(CC(=O)c3c(C)n(C)c4ccc(OC)cc43)CC[C@]34c5cccc(O)c5NC3=C(C=O)[C@H]1C[C@@H]42 ZINC000524731378 1069832970 /nfs/dbraw/zinc/83/29/70/1069832970.db2.gz VHFUANAAGQBPFC-UXIHCBLVSA-O 1 0 524.641 5.419 50 30 KKEARO COc1ccc([NH+]=C2/C(=C/C=C3/N(C)c4ccccc4C3(C)C)CCC/C2=C\C=C2/N(C)c3ccccc3C2(C)C)cc1 ZINC000685944262 1070939930 /nfs/dbraw/zinc/93/99/30/1070939930.db2.gz HPXUNJFQQLJWQO-WMKAOQSKSA-N 1 0 569.793 9.427 50 30 KKEARO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000101291954 1070955726 /nfs/dbraw/zinc/95/57/26/1070955726.db2.gz AFGOANOJBNJNCP-RPWYQEBTSA-N 1 0 566.657 6.542 50 30 KKEARO C(=NN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1 ZINC000254826327 1072882201 /nfs/dbraw/zinc/88/22/01/1072882201.db2.gz MKEZJGOLZRLQFL-SVOBIRCNSA-N 1 0 518.705 5.843 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000000703219 551531042 /nfs/dbraw/zinc/53/10/42/551531042.db2.gz YGQUCWINLRGZHC-KCWXNJEJSA-N 1 0 550.696 5.364 50 30 KKEARO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c[n+](CC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c2ccccc21 ZINC000006142304 552543572 /nfs/dbraw/zinc/54/35/72/552543572.db2.gz CLZVNQOVXJMEBJ-UDGTXWIHSA-N 1 0 511.727 5.937 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000008383610 552987122 /nfs/dbraw/zinc/98/71/22/552987122.db2.gz JNPOEWHETXFYER-JPZYQRIQSA-N 1 0 570.686 5.518 50 30 KKEARO C[NH+](C)CCOc1ccccc1/C=N\N1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000008386064 552991588 /nfs/dbraw/zinc/99/15/88/552991588.db2.gz OKSZYIOFSXRHJB-WBUIZVSVSA-N 1 0 521.130 5.681 50 30 KKEARO CCOC(=O)c1c2cc(Oc3nccc(Nc4ccc(C)cc4)c3C#N)ccc2n(-c2ccc(OC)cc2)c1C[NH+](C)C ZINC000008453879 553067149 /nfs/dbraw/zinc/06/71/49/553067149.db2.gz IMFIIIIAIRCIJL-UHFFFAOYSA-N 1 0 575.669 6.988 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(CC)cc1 ZINC000008695310 553121186 /nfs/dbraw/zinc/12/11/86/553121186.db2.gz IZDIXFYTYMKGEU-HHHXNRCGSA-N 1 0 555.557 6.882 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(O)cc1 ZINC000008695341 553121366 /nfs/dbraw/zinc/12/13/66/553121366.db2.gz KOFYESNFFWECGR-VWLOTQADSA-N 1 0 543.502 6.025 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Br)cc1 ZINC000008695350 553121405 /nfs/dbraw/zinc/12/14/05/553121405.db2.gz WFQLCSIOWSDKDR-RUZDIDTESA-N 1 0 545.493 6.459 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OCC)c(OCC)c2)cc1 ZINC000009046503 553203975 /nfs/dbraw/zinc/20/39/75/553203975.db2.gz KCIFWSWYVUNFFN-ONQGDUAMSA-N 1 0 524.658 5.036 50 30 KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009046698 553204221 /nfs/dbraw/zinc/20/42/21/553204221.db2.gz FSNPJMQJBYIMLL-UUALVTFQSA-N 1 0 508.659 5.416 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)ccc1OCC(C)C ZINC000009067998 553206652 /nfs/dbraw/zinc/20/66/52/553206652.db2.gz AFKJEEFKSAJYSM-MHZLTWQESA-N 1 0 506.687 5.857 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OCC)cc2)cc1C ZINC000009122119 553212107 /nfs/dbraw/zinc/21/21/07/553212107.db2.gz RHEPLZKMZNMZKV-MHZLTWQESA-N 1 0 508.659 5.493 50 30 KKEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009239788 553225887 /nfs/dbraw/zinc/22/58/87/553225887.db2.gz CMVSYURTQPSMFZ-UUALVTFQSA-N 1 0 506.643 5.192 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OCC(C)C ZINC000009271277 553230798 /nfs/dbraw/zinc/23/07/98/553230798.db2.gz FSYUJGKKTNCOQO-DEOSSOPVSA-N 1 0 519.469 5.867 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009312698 553240516 /nfs/dbraw/zinc/24/05/16/553240516.db2.gz CTPRRNKUOMKQCR-MNEKTFPPSA-N 1 0 504.671 5.461 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009354468 553246003 /nfs/dbraw/zinc/24/60/03/553246003.db2.gz JYIFDXNJARNUPN-WZEFDDPJSA-N 1 0 520.670 5.343 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccc(Cl)cc3)cc2)c1 ZINC000009460810 553266902 /nfs/dbraw/zinc/26/69/02/553266902.db2.gz VTYUUAYYGPBBMT-SANMLTNESA-N 1 0 505.014 5.367 50 30 KKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cc(OC)c(OC)c(OC)c2)CC1 ZINC000012456354 553367076 /nfs/dbraw/zinc/36/70/76/553367076.db2.gz SURVRQKYWPWYHG-UHFFFAOYSA-N 1 0 529.106 5.815 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000016713802 553575420 /nfs/dbraw/zinc/57/54/20/553575420.db2.gz FUIZQMMOFKCRBN-QHCPKHFHSA-N 1 0 505.442 5.477 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000016729924 553576044 /nfs/dbraw/zinc/57/60/44/553576044.db2.gz RKHNGRMALDRGSV-LJAQVGFWSA-N 1 0 536.713 6.355 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016731019 553576950 /nfs/dbraw/zinc/57/69/50/553576950.db2.gz TVEHBOBGQAUHIK-SANMLTNESA-N 1 0 512.622 5.323 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000016734101 553578231 /nfs/dbraw/zinc/57/82/31/553578231.db2.gz GLEHLYVGHAVGQI-WTYVLRPYSA-N 1 0 536.669 5.118 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000016741555 553579699 /nfs/dbraw/zinc/57/96/99/553579699.db2.gz TXQLQLYXLZHTHP-NDEPHWFRSA-N 1 0 528.605 5.170 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000016742167 553580153 /nfs/dbraw/zinc/58/01/53/553580153.db2.gz RPMLSVQTDRRVFP-MUUNZHRXSA-N 1 0 510.590 6.145 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000020131690 553591622 /nfs/dbraw/zinc/59/16/22/553591622.db2.gz YREKAOYBOVZLBA-VWLOTQADSA-N 1 0 531.049 5.066 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1O ZINC000020131474 553591681 /nfs/dbraw/zinc/59/16/81/553591681.db2.gz PQOMCGNAQRDPCK-HHHXNRCGSA-N 1 0 524.658 5.054 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccccc2OC)cc1Cl ZINC000020133848 553592569 /nfs/dbraw/zinc/59/25/69/553592569.db2.gz HCGZCJVEKOZKAR-XMMPIXPASA-N 1 0 501.023 5.058 50 30 KKEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000070687871 553607612 /nfs/dbraw/zinc/60/76/12/553607612.db2.gz RVDHJNLNSAIWPS-MJNMVDHYSA-N 1 0 536.663 5.197 50 30 biogenic KKEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020219752 553615449 /nfs/dbraw/zinc/61/54/49/553615449.db2.gz YXSWOLVSHHWVHE-HHHXNRCGSA-N 1 0 506.643 5.349 50 30 KKEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCC(C(O)(c5ccccc5)c5ccccc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000070699595 553616522 /nfs/dbraw/zinc/61/65/22/553616522.db2.gz KEAJPYUYLCEFRT-AUKSFGQDSA-N 1 0 515.694 5.160 50 30 biogenic KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(OC)c1 ZINC000020229655 553616770 /nfs/dbraw/zinc/61/67/70/553616770.db2.gz POUWTWAAQRIHCM-GDLZYMKVSA-N 1 0 528.649 5.503 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020230021 553617037 /nfs/dbraw/zinc/61/70/37/553617037.db2.gz DGCDUWGLDUSSBH-XMMPIXPASA-N 1 0 501.023 5.058 50 30 KKEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000019852668 553624037 /nfs/dbraw/zinc/62/40/37/553624037.db2.gz BHZFGTAPTFJDMP-UHFFFAOYSA-N 1 0 504.559 5.299 50 30 aggregator KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000020264217 553629797 /nfs/dbraw/zinc/62/97/97/553629797.db2.gz ZXHVSTNXLHPFOC-RUZDIDTESA-N 1 0 515.050 5.448 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020265517 553630101 /nfs/dbraw/zinc/63/01/01/553630101.db2.gz QZEOSOAVXFHAAY-VWLOTQADSA-N 1 0 513.078 5.956 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020266908 553630323 /nfs/dbraw/zinc/63/03/23/553630323.db2.gz GGUAVEDDYJJZDK-NDEPHWFRSA-N 1 0 536.669 5.337 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020266198 553630360 /nfs/dbraw/zinc/63/03/60/553630360.db2.gz HHPVSRBBYHNLGG-SANMLTNESA-N 1 0 506.643 5.066 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000020267192 553630388 /nfs/dbraw/zinc/63/03/88/553630388.db2.gz OJNUUNSKJLGLFI-UPCLLVRISA-N 1 0 517.453 5.627 50 30 KKEARO CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020289320 553634299 /nfs/dbraw/zinc/63/42/99/553634299.db2.gz HHAMDAWXMWDMLY-NDEPHWFRSA-N 1 0 536.669 5.337 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000020324998 553638803 /nfs/dbraw/zinc/63/88/03/553638803.db2.gz UCGZOXBXFICVOI-MMTVBGGISA-N 1 0 536.669 5.118 50 30 KKEARO CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020327549 553639087 /nfs/dbraw/zinc/63/90/87/553639087.db2.gz CATWOPCUCUZJAU-PIKZIKFNSA-N 1 0 520.670 5.499 50 30 KKEARO CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020327556 553639159 /nfs/dbraw/zinc/63/91/59/553639159.db2.gz CATWOPCUCUZJAU-LYZGTLIUSA-N 1 0 520.670 5.499 50 30 KKEARO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020330232 553639450 /nfs/dbraw/zinc/63/94/50/553639450.db2.gz WKNKLHZJDCXWRT-KPURRNSFSA-N 1 0 534.697 5.889 50 30 KKEARO CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020357933 553642642 /nfs/dbraw/zinc/64/26/42/553642642.db2.gz IKYQLONPKGFANT-HRFSGMKKSA-N 1 0 506.643 5.109 50 30 KKEARO CC(C)C[NH+](CC(C)C)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21 ZINC000020439334 553649138 /nfs/dbraw/zinc/64/91/38/553649138.db2.gz UZNKLDYQNHGJJC-MYILAFDMSA-N 1 0 511.504 6.275 50 30 KKEARO CC(C)c1cc(N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)n2c3ccccc3nc2c1C#N ZINC000020461153 553655789 /nfs/dbraw/zinc/65/57/89/553655789.db2.gz KAYDTUQTQNKXHW-HKBQPEDESA-N 1 0 520.080 7.048 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000020518391 553668820 /nfs/dbraw/zinc/66/88/20/553668820.db2.gz YNNHJFSZFGATNL-WTYVLRPYSA-N 1 0 536.669 5.118 50 30 KKEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000020057886 553671404 /nfs/dbraw/zinc/67/14/04/553671404.db2.gz SGSDZMYHBJYNEL-PMERELPUSA-N 1 0 520.080 6.795 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020065795 553675693 /nfs/dbraw/zinc/67/56/93/553675693.db2.gz YBFFRRCJWNVIEY-GDLZYMKVSA-N 1 0 528.649 5.503 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000020100745 553686801 /nfs/dbraw/zinc/68/68/01/553686801.db2.gz ASKCRNXQCRFQOH-GDLZYMKVSA-N 1 0 512.650 5.803 50 30 KKEARO C=CC[N@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000085893471 553690368 /nfs/dbraw/zinc/69/03/68/553690368.db2.gz AGIALSQRFZTBOP-XZLGBSMGSA-N 1 0 551.768 6.592 50 30 biogenic KKEARO [NH2+]=C(Cc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1)NOC(=O)Nc1ccc(SC(F)(F)F)cc1 ZINC000095703734 553709038 /nfs/dbraw/zinc/70/90/38/553709038.db2.gz JACBNYSBSYCBQY-UHFFFAOYSA-N 1 0 578.922 7.008 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000021487006 553710162 /nfs/dbraw/zinc/71/01/62/553710162.db2.gz CTEZODNOAZTCFO-NDEPHWFRSA-N 1 0 514.622 5.716 50 30 KKEARO CCOc1cc(/C=N/N2CCN([C@@H]3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)ccc1OCC[NH+](C)C ZINC000097944323 553769118 /nfs/dbraw/zinc/76/91/18/553769118.db2.gz AMRCWBAVGJPADL-IMDKMEDLSA-N 1 0 565.183 6.079 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000025180986 553804996 /nfs/dbraw/zinc/80/49/96/553804996.db2.gz WBJWNGAWBJFYNC-RUZDIDTESA-N 1 0 527.503 6.320 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1OC ZINC000025181038 553805049 /nfs/dbraw/zinc/80/50/49/553805049.db2.gz DVQUSXRLFUFBCO-HHHXNRCGSA-N 1 0 508.659 5.574 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cc(OC)ccc1OC ZINC000025181049 553805063 /nfs/dbraw/zinc/80/50/63/553805063.db2.gz CWQZWIRRHDZYKN-MHZLTWQESA-N 1 0 508.659 5.574 50 30 KKEARO N#C[C@@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000097951042 553806783 /nfs/dbraw/zinc/80/67/83/553806783.db2.gz UPPPONIAIMJMNP-MUUNZHRXSA-N 1 0 544.703 5.597 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000097951571 553809957 /nfs/dbraw/zinc/80/99/57/553809957.db2.gz ZHSREQFAHLSAKM-LJAQVGFWSA-N 1 0 544.648 5.208 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000097951588 553809972 /nfs/dbraw/zinc/80/99/72/553809972.db2.gz CFSOZMPAPLQMLT-SSEXGKCCSA-N 1 0 542.676 6.496 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000097951722 553810899 /nfs/dbraw/zinc/81/08/99/553810899.db2.gz OXPVWAUNZUSFAL-SSEXGKCCSA-N 1 0 540.704 6.402 50 30 KKEARO COc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000097953137 553819549 /nfs/dbraw/zinc/81/95/49/553819549.db2.gz XGABKDZZYUTXIU-LJAQVGFWSA-N 1 0 544.648 5.121 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000097954038 553821000 /nfs/dbraw/zinc/82/10/00/553821000.db2.gz PSQLVCJZVIULCP-RCRUUEGKSA-N 1 0 540.660 5.509 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000097955658 553832347 /nfs/dbraw/zinc/83/23/47/553832347.db2.gz RCUJZJVTECOIJK-SMSORMJASA-N 1 0 540.660 6.113 50 30 KKEARO COc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000097966933 553911968 /nfs/dbraw/zinc/91/19/68/553911968.db2.gz YTYTUWTXAFFOTO-GDLZYMKVSA-N 1 0 574.674 5.130 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)ccc1OCc1ccccc1 ZINC000097967025 553913094 /nfs/dbraw/zinc/91/30/94/553913094.db2.gz HXQYBGIACPNNMD-XIFFEERXSA-N 1 0 576.693 6.896 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)c(OC)c1 ZINC000097967055 553913523 /nfs/dbraw/zinc/91/35/23/553913523.db2.gz FGKSBUBNSJPCBJ-GDLZYMKVSA-N 1 0 544.648 5.208 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000097967112 553913831 /nfs/dbraw/zinc/91/38/31/553913831.db2.gz CYOZLAVJWUDNRQ-HKBQPEDESA-N 1 0 556.703 6.742 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000097967159 553914503 /nfs/dbraw/zinc/91/45/03/553914503.db2.gz UUFRUFLVUUZJNP-IPBJYNAHSA-N 1 0 554.687 5.899 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCCC(C)C ZINC000097967627 553920992 /nfs/dbraw/zinc/92/09/92/553920992.db2.gz CZWMMBMJSQAATB-LJAQVGFWSA-N 1 0 566.695 5.202 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCCC(C)C ZINC000097967763 553922816 /nfs/dbraw/zinc/92/28/16/553922816.db2.gz GHIHHQINBWGUKF-PBBNMVCDSA-N 1 0 550.696 5.364 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097969050 553936251 /nfs/dbraw/zinc/93/62/51/553936251.db2.gz CMTSRNOJPBJOCC-NDEPHWFRSA-N 1 0 543.620 5.402 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000097969083 553936545 /nfs/dbraw/zinc/93/65/45/553936545.db2.gz LZDVFOFVWURADC-RCRUUEGKSA-N 1 0 564.723 5.754 50 30 KKEARO COc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000097969505 553941615 /nfs/dbraw/zinc/94/16/15/553941615.db2.gz MSSADAXNOLJCJI-GDLZYMKVSA-N 1 0 574.674 5.130 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCCC(C)C ZINC000097969510 553941822 /nfs/dbraw/zinc/94/18/22/553941822.db2.gz MSUIHJLXHPCUHQ-YKGWIAGDSA-N 1 0 564.723 5.754 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)ccc1OCc1ccccc1 ZINC000097969849 553945883 /nfs/dbraw/zinc/94/58/83/553945883.db2.gz ZNQCJUQMDVAOIW-DFXYEROKSA-N 1 0 556.659 5.128 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)ccc1OCc1ccccc1 ZINC000097969847 553945974 /nfs/dbraw/zinc/94/59/74/553945974.db2.gz ZNQCJUQMDVAOIW-JRPXNJEYSA-N 1 0 556.659 5.128 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000097970998 553960292 /nfs/dbraw/zinc/96/02/92/553960292.db2.gz QXWYIWSXXXSXJZ-SMSORMJASA-N 1 0 564.723 5.898 50 30 KKEARO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@@H](c1cccs1)[NH+]1CCCCC1 ZINC000035671620 554062661 /nfs/dbraw/zinc/06/26/61/554062661.db2.gz DVSJSWYUWIKLTP-VWLOTQADSA-N 1 0 519.070 7.146 50 30 KKEARO C=CCC[C@@H](O)C[N@@H+](CCCC)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1 ZINC000035842632 554081380 /nfs/dbraw/zinc/08/13/80/554081380.db2.gz INVIRZAIWDXPGK-GDLZYMKVSA-N 1 0 517.758 6.466 50 30 KKEARO CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CN1CCC(C(N)=O)([NH+]3CCCCC3)CC1)[C@H]2c1ccc(Cl)c(Cl)c1 ZINC000098042799 554122387 /nfs/dbraw/zinc/12/23/87/554122387.db2.gz VVFDMRBZKKBTRI-HKBQPEDESA-N 1 0 638.640 5.942 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000098046432 554138913 /nfs/dbraw/zinc/13/89/13/554138913.db2.gz MFYSAKDEXWZGGQ-PGUFJCEWSA-N 1 0 604.747 7.155 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000098046436 554138999 /nfs/dbraw/zinc/13/89/99/554138999.db2.gz LRMBCLFKSRGGLW-SSEXGKCCSA-N 1 0 542.676 5.975 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000098047111 554146681 /nfs/dbraw/zinc/14/66/81/554146681.db2.gz JPKNXHUPDSHHCG-SSEXGKCCSA-N 1 0 542.676 6.496 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OCCOc2ccccc2C)cc1 ZINC000098047209 554147995 /nfs/dbraw/zinc/14/79/95/554147995.db2.gz RXRQCRURCOIVGN-SSEXGKCCSA-N 1 0 542.676 5.681 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1Cl ZINC000098047696 554154396 /nfs/dbraw/zinc/15/43/96/554154396.db2.gz HRVBIXNPFPELPY-MHZLTWQESA-N 1 0 535.040 5.458 50 30 KKEARO CC(C)(C)c1cc(C=c2c(=O)c(=CC3C=C(C(C)(C)C)SC(C(C)(C)C)=C3)c2=O)cc(C(C)(C)C)[s+]1 ZINC000038324530 554274631 /nfs/dbraw/zinc/27/46/31/554274631.db2.gz FLWPQQRHMRSNPD-UHFFFAOYSA-O 1 0 523.828 9.936 50 30 KKEARO O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000043191308 554297814 /nfs/dbraw/zinc/29/78/14/554297814.db2.gz XCZXFTZTHBEMRU-UHFFFAOYSA-O 1 0 504.488 5.751 50 30 KKEARO CN(C1=[NH+]/C(=N\Cc2ccccc2)C2(CCCCC2)N1C)C1(C(=S)NCc2ccccc2)CCCCC1 ZINC000048696917 554322768 /nfs/dbraw/zinc/32/27/68/554322768.db2.gz IXIDHODPTSRWJN-MXNGAVTRSA-N 1 0 515.771 6.341 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(Br)cc1 ZINC000053291432 554331467 /nfs/dbraw/zinc/33/14/67/554331467.db2.gz BRMDQHPXIGWMEZ-QHCPKHFHSA-N 1 0 541.442 5.514 50 30 KKEARO CCCCCCCCCCCCCCCCCC[N@H+](C)Cc1c(C)c2cc3c4c(c2oc1=O)CCCN4CCC3 ZINC000100781413 554472502 /nfs/dbraw/zinc/47/25/02/554472502.db2.gz AUUIYSGJPGAJRH-UHFFFAOYSA-N 1 0 550.872 9.494 50 30 biogenic KKEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000101297459 554712454 /nfs/dbraw/zinc/71/24/54/554712454.db2.gz MJCYBSMFQWUOLZ-MIOXIQPJSA-N 1 0 526.633 5.122 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(C)cc3)cc2)[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000101338255 554734837 /nfs/dbraw/zinc/73/48/37/554734837.db2.gz NLWRTPASGBQYIA-DHUJRADRSA-N 1 0 628.810 7.318 50 30 KKEARO CCc1ccc([C@@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)[NH+]2CCCCC2)cc1 ZINC000101360715 554742211 /nfs/dbraw/zinc/74/22/11/554742211.db2.gz FAVCTVBGNVRGBJ-SSEXGKCCSA-N 1 0 541.095 7.647 50 30 KKEARO CC(C)(C)c1ccc([C@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)[NH+]2CCCC2)cc1 ZINC000101360448 554742248 /nfs/dbraw/zinc/74/22/48/554742248.db2.gz XEIORFOULVOWAL-PMERELPUSA-N 1 0 555.122 7.992 50 30 KKEARO CC(C)c1ccc([C@@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)[NH+]2CCCCC2)cc1 ZINC000101360794 554742466 /nfs/dbraw/zinc/74/24/66/554742466.db2.gz MIRARXJTOYOLTK-WJOKGBTCSA-N 1 0 555.122 8.208 50 30 KKEARO COc1ccc(CC/N=C2/C[C@@H](c3ccccc3)[N@H+](CCc3ccc(OC)c(OC)c3)C[C@@]2(C)O)cc1OC ZINC000101392366 554755952 /nfs/dbraw/zinc/75/59/52/554755952.db2.gz TYHNYIKMAKFKGA-KRJFJURLSA-N 1 0 532.681 5.145 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102168892 554890940 /nfs/dbraw/zinc/89/09/40/554890940.db2.gz QCINIONBMLTQJK-UUALVTFQSA-N 1 0 506.687 5.701 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000102495723 554940592 /nfs/dbraw/zinc/94/05/92/554940592.db2.gz NFIQPPWQBRDXMC-MNOIWJKESA-N 1 0 550.696 5.351 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(F)cc1 ZINC000102499628 554942171 /nfs/dbraw/zinc/94/21/71/554942171.db2.gz KGCPWXYAVWYENG-DFXXOVSGSA-N 1 0 516.613 5.477 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000102502441 554943726 /nfs/dbraw/zinc/94/37/26/554943726.db2.gz RVEBPKCFPBDZOP-AHPONGEQSA-N 1 0 572.702 5.745 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000102543420 554958045 /nfs/dbraw/zinc/95/80/45/554958045.db2.gz YPCDBFQIZQSHBU-ONQGDUAMSA-N 1 0 506.687 5.845 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1O ZINC000102543859 554958428 /nfs/dbraw/zinc/95/84/28/554958428.db2.gz UDWBAGJJVUCZLA-VEZPTTSMSA-N 1 0 558.675 5.442 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCCC(C)C ZINC000102562608 554968680 /nfs/dbraw/zinc/96/86/80/554968680.db2.gz DXCCMDCTRJHYEF-MNOIWJKESA-N 1 0 550.696 5.207 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000102624762 554987994 /nfs/dbraw/zinc/98/79/94/554987994.db2.gz IDQQOLOULDLLQP-ZORLYMSLSA-N 1 0 586.685 5.199 50 30 KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000102646366 554992438 /nfs/dbraw/zinc/99/24/38/554992438.db2.gz QCVTVDZJZPABSB-VTVSLZSGSA-N 1 0 550.696 5.351 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCCC(C)C ZINC000102655262 554998051 /nfs/dbraw/zinc/99/80/51/554998051.db2.gz DXCCMDCTRJHYEF-VTVSLZSGSA-N 1 0 550.696 5.207 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(N(C)C)cc3)cc2)c1 ZINC000102693134 555009158 /nfs/dbraw/zinc/00/91/58/555009158.db2.gz NCAATMMQNWLDHR-WGGXKBPPSA-N 1 0 527.665 5.013 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccs1 ZINC000102711768 555016838 /nfs/dbraw/zinc/01/68/38/555016838.db2.gz DDJCNNLGWLYEDB-CZNAVJSXSA-N 1 0 504.652 5.399 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccccc3F)cc2)c1 ZINC000102721704 555020498 /nfs/dbraw/zinc/02/04/98/555020498.db2.gz OSYBVVMLYBFPEP-ONQGDUAMSA-N 1 0 502.586 5.087 50 30 KKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102722721 555020732 /nfs/dbraw/zinc/02/07/32/555020732.db2.gz FPNVPYRNFMOTNS-VEZPTTSMSA-N 1 0 526.677 5.900 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000102859193 555089813 /nfs/dbraw/zinc/08/98/13/555089813.db2.gz XQPGXINKRUBLAM-VTVSLZSGSA-N 1 0 550.696 5.351 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)ccc1OCc1ccccc1 ZINC000102866471 555095773 /nfs/dbraw/zinc/09/57/73/555095773.db2.gz IRFXXINMGHTIPN-AUNXFTLJSA-N 1 0 618.730 6.510 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCCC(C)C)c1 ZINC000102869477 555098803 /nfs/dbraw/zinc/09/88/03/555098803.db2.gz CAVJSWUDMBLEAW-TXTDGAROSA-N 1 0 536.669 5.036 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102875442 555105551 /nfs/dbraw/zinc/10/55/51/555105551.db2.gz QIZDWMHXOQUGKY-VEZPTTSMSA-N 1 0 542.676 5.736 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCCC(C)C ZINC000102879289 555108522 /nfs/dbraw/zinc/10/85/22/555108522.db2.gz IPGDKDCXHZIEOB-QOISPNJLSA-N 1 0 564.723 5.597 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Cl)cc1 ZINC000102880095 555108918 /nfs/dbraw/zinc/10/89/18/555108918.db2.gz LMWPWTLBAUAACI-ONQGDUAMSA-N 1 0 519.041 5.601 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000102925689 555149966 /nfs/dbraw/zinc/14/99/66/555149966.db2.gz SDIMZLRYNBVNSA-YELMDPSYSA-N 1 0 540.660 5.353 50 30 KKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102931107 555158275 /nfs/dbraw/zinc/15/82/75/555158275.db2.gz WCTYNZAERYWKGW-WGGXKBPPSA-N 1 0 512.650 5.510 50 30 KKEARO CCCCCCCCC(=O)N(CC[NH+]1CCCC1)CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C ZINC000102995729 555195200 /nfs/dbraw/zinc/19/52/00/555195200.db2.gz TUPAJMHCFDBFKY-UHFFFAOYSA-N 1 0 585.855 6.320 50 30 KKEARO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2ccc(C)cc2)C[C@H]1C ZINC000102996146 555195712 /nfs/dbraw/zinc/19/57/12/555195712.db2.gz WAHSUWCBRVZLHN-NJHZRGNWSA-N 1 0 523.787 6.204 50 30 KKEARO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)C[C@@H]1C ZINC000102996154 555195787 /nfs/dbraw/zinc/19/57/87/555195787.db2.gz BGSCYCIUWSYCGQ-NGQVCNFZSA-N 1 0 509.760 5.896 50 30 KKEARO CCCCCCCCCCCC(=O)N(CC[NH+]1CCCC1)CC(=O)N(Cc1sccc1C)Cc1ccc(F)cc1 ZINC000102999645 555199464 /nfs/dbraw/zinc/19/94/64/555199464.db2.gz BUPMZYSZLDNJFT-UHFFFAOYSA-N 1 0 571.847 7.570 50 30 KKEARO CCCCCCCCS(=O)(=O)N(CC[NH+]1CCCC1)CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1 ZINC000103013354 555207768 /nfs/dbraw/zinc/20/77/68/555207768.db2.gz RNHXRISUZLTDQE-UHFFFAOYSA-N 1 0 551.794 5.504 50 30 KKEARO C=CCOc1ccc(C(O)=C2[C@@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000101307814 571361288 /nfs/dbraw/zinc/36/12/88/571361288.db2.gz VKCOTEQNVXYKJP-ZULBXXEESA-N 1 0 532.640 5.965 50 30 KKEARO COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OCC#N)N3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103528379 571361804 /nfs/dbraw/zinc/36/18/04/571361804.db2.gz ACOPNLVBXTWJQM-HATVSKDLSA-N 1 0 581.628 5.579 50 30 KKEARO COc1cc(Br)c(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000104170429 571375977 /nfs/dbraw/zinc/37/59/77/571375977.db2.gz LMIWJSDADIEWTQ-UHFFFAOYSA-N 1 0 582.427 5.306 50 30 KKEARO COc1ccc([C@H]2C/C(=N/CCc3ccc(OC)c(OC)c3)[C@@](C)(O)C[N@@H+]2CCc2ccc(OC)c(OC)c2)cc1 ZINC000111092218 571432030 /nfs/dbraw/zinc/43/20/30/571432030.db2.gz ISFHCXVPJVRMQY-AQOMXRNBSA-N 1 0 562.707 5.154 50 30 KKEARO Cc1cc2nc3c4ccccc4n(CC(=O)NCCCCCCCCNC(=O)C[n+]4cc5c6cc(C)c(C)cc6[nH]c5c5ccccc54)cc-3c2cc1C ZINC000334157443 572152457 /nfs/dbraw/zinc/15/24/57/572152457.db2.gz BENWVMIOSXULPB-UHFFFAOYSA-O 1 0 717.938 8.876 50 30 KKEARO O=[N+](Nc1ccc(/N=C\c2ccccc2)cc1)c1ccc(N=Nc2ccc(/N=C/c3ccccc3)cc2)cc1 ZINC000368083714 572155694 /nfs/dbraw/zinc/15/56/94/572155694.db2.gz NJLUIZVWVPEKMH-IRMRKFIHSA-N 1 0 509.593 9.041 50 30 KKEARO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CC(=O)c2ccc(Cl)cc2)cc1OC ZINC000245225944 572202986 /nfs/dbraw/zinc/20/29/86/572202986.db2.gz AUAAOODRGZRAIL-WBBHLRKXSA-N 1 0 511.038 5.544 50 30 KKEARO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2ccc(C)cc2)C[C@H]1C ZINC000248117465 572254140 /nfs/dbraw/zinc/25/41/40/572254140.db2.gz WAHSUWCBRVZLHN-OOWIMERYSA-N 1 0 523.787 6.204 50 30 KKEARO CC(C)CN(C[C@@H]1C[N@H+](Cc2ccc(C(F)(F)F)cc2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000248214689 572256758 /nfs/dbraw/zinc/25/67/58/572256758.db2.gz FTUBFKKBHKVXAZ-CUBQBAPOSA-N 1 0 580.588 7.877 50 30 KKEARO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C[NH2+]CCCCCCCCCCCCCCCCCC)[C@H]3C[C@@H]12 ZINC000248234521 572256792 /nfs/dbraw/zinc/25/67/92/572256792.db2.gz BOEKFXVBTLFYPT-HVXHYHBXSA-N 1 0 501.840 9.152 50 30 KKEARO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533081 572299221 /nfs/dbraw/zinc/29/92/21/572299221.db2.gz ACCZPKBWXZLDOB-UBQWHLIOSA-N 1 0 613.887 6.491 50 30 KKEARO CC[C@@H]1C[N@+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C[C@H]1c2cc(OC)c(OC)cc2CCN1OC(C)=O ZINC000257347119 572320684 /nfs/dbraw/zinc/32/06/84/572320684.db2.gz UROPHYXGAVFTRG-MZUZMJAHSA-N 1 0 553.720 5.279 50 30 KKEARO CCOC(=O)c1ccc(N2C(=O)c3ccccc3C(=CNc3sc4c(c3C#N)CC(C)(C)[NH2+]C4(C)C)C2=O)cc1 ZINC000103003960 1070966939 /nfs/dbraw/zinc/96/69/39/1070966939.db2.gz VRQLPCAHMHSHGC-JJIBRWJFSA-N 1 0 554.672 5.596 50 30 KKEARO CC(=Nn1c(-c2ccc(F)cc2)csc1=Nc1ccccc1C(F)(F)F)c1ccc(-n2ccnc2)cc1 ZINC000886017616 1071315972 /nfs/dbraw/zinc/31/59/72/1071315972.db2.gz UXWKCZVYCZBBQS-UHFFFAOYSA-N 1 0 521.543 7.065 50 30 KKEARO COc1ccc(N=C2S/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)N2CC[NH+](C(C)C)C(C)C)cc1 ZINC000254384275 1072850534 /nfs/dbraw/zinc/85/05/34/1072850534.db2.gz SHAYDXQABNIKMK-POHYLTNWSA-N 1 0 505.606 6.437 50 30 KKEARO COc1ccc(N=C2S/C(=C\c3ccc(C(F)(F)F)cc3)C(=O)N2CC[NH+](C(C)C)C(C)C)cc1 ZINC000254384278 1072850575 /nfs/dbraw/zinc/85/05/75/1072850575.db2.gz SHAYDXQABNIKMK-VNVFRMDZSA-N 1 0 505.606 6.437 50 30 KKEARO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000003916214 552421925 /nfs/dbraw/zinc/42/19/25/552421925.db2.gz JWNPDZNEKVCWMY-VQHVLOKHSA-N 1 0 557.054 5.932 50 30 fda KKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+]([C@@H](c3ccccc3)c3ccccc3Cl)CC2)c1Cc1ccccc1 ZINC000005351295 552498294 /nfs/dbraw/zinc/49/82/94/552498294.db2.gz OKVTXPSFRUHTHT-DHUJRADRSA-N 1 0 582.151 7.823 50 30 KKEARO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c[n+](CC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccccc21 ZINC000006142302 552543469 /nfs/dbraw/zinc/54/34/69/552543469.db2.gz CLZVNQOVXJMEBJ-HRUVHEBESA-N 1 0 511.727 5.937 50 30 KKEARO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c[n+](CC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c2ccccc21 ZINC000006142301 552543559 /nfs/dbraw/zinc/54/35/59/552543559.db2.gz CLZVNQOVXJMEBJ-SFZFIBNASA-N 1 0 511.727 5.937 50 30 KKEARO CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 ZINC000008035268 552983871 /nfs/dbraw/zinc/98/38/71/552983871.db2.gz IOYZYMQFUSNATM-UHFFFAOYSA-N 1 0 511.819 8.050 50 30 fda KKEARO CCOC(=O)c1c2cc(Oc3nccc(Nc4ccccc4)c3C#N)ccc2n(-c2ccc(OC)cc2)c1C[NH+](C)C ZINC000008453851 553067183 /nfs/dbraw/zinc/06/71/83/553067183.db2.gz OHDAQNZQVFOVLH-UHFFFAOYSA-N 1 0 561.642 6.680 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000008695265 553121155 /nfs/dbraw/zinc/12/11/55/553121155.db2.gz VKRUTEVSWXEJHM-MHZLTWQESA-N 1 0 543.104 6.315 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000008695291 553121183 /nfs/dbraw/zinc/12/11/83/553121183.db2.gz ALBPNLFLPMPFON-SANMLTNESA-N 1 0 557.529 6.328 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000008695357 553121362 /nfs/dbraw/zinc/12/13/62/553121362.db2.gz AOKVQZWWAGJIRF-VWLOTQADSA-N 1 0 535.487 7.003 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccs1 ZINC000008695332 553121375 /nfs/dbraw/zinc/12/13/75/553121375.db2.gz NBMKFKDMULANJK-HSZRJFAPSA-N 1 0 533.532 6.381 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000008695316 553121424 /nfs/dbraw/zinc/12/14/24/553121424.db2.gz UZJHQZVSOPDEPE-HHHXNRCGSA-N 1 0 587.555 6.337 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000008738049 553130633 /nfs/dbraw/zinc/13/06/33/553130633.db2.gz KIBNZFIJWJWQMH-DEOSSOPVSA-N 1 0 519.469 5.867 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OCC(C)C ZINC000008817509 553152797 /nfs/dbraw/zinc/15/27/97/553152797.db2.gz KHYUVAJXGNXLBB-QHCPKHFHSA-N 1 0 505.442 5.477 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Br)c2)cc1C ZINC000008922212 553190039 /nfs/dbraw/zinc/19/00/39/553190039.db2.gz RFQWTTGKSATXRV-HSZRJFAPSA-N 1 0 515.448 5.076 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccc(Cl)c3)cc2)c1 ZINC000008996842 553197478 /nfs/dbraw/zinc/19/74/78/553197478.db2.gz XZXSQIVDBLDINZ-HHHXNRCGSA-N 1 0 519.041 5.757 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Br)c2)ccc1OC(C)C ZINC000009008722 553199242 /nfs/dbraw/zinc/19/92/42/553199242.db2.gz JYZQWNDMJHDQTJ-QHCPKHFHSA-N 1 0 515.448 5.075 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009046431 553203770 /nfs/dbraw/zinc/20/37/70/553203770.db2.gz OLSUTOYIAOHYLL-HHHXNRCGSA-N 1 0 508.659 5.573 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009071741 553207031 /nfs/dbraw/zinc/20/70/31/553207031.db2.gz SXGZJCAGMVXKRU-GDLZYMKVSA-N 1 0 526.677 6.011 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OCC)c(OCC)c2)cc1 ZINC000009175486 553216034 /nfs/dbraw/zinc/21/60/34/553216034.db2.gz KCIFWSWYVUNFFN-UUALVTFQSA-N 1 0 524.658 5.036 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000009186725 553217728 /nfs/dbraw/zinc/21/77/28/553217728.db2.gz QMXNBGFLFIRKMW-IUKMQXEJSA-N 1 0 515.050 5.291 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009274415 553232465 /nfs/dbraw/zinc/23/24/65/553232465.db2.gz TYQOHJHRBWWCCE-DFXXOVSGSA-N 1 0 520.714 6.091 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Cl)cc1 ZINC000009301888 553236086 /nfs/dbraw/zinc/23/60/86/553236086.db2.gz KMFBRSLGWWAKHS-MHZLTWQESA-N 1 0 519.041 5.757 50 30 KKEARO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000009311939 553239925 /nfs/dbraw/zinc/23/99/25/553239925.db2.gz PAVMNULEVWRBCP-PBBNMVCDSA-N 1 0 526.633 5.119 50 30 KKEARO CC[NH+]1CCN(c2nc3ccccc3nc2Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)CC1 ZINC000012559100 553393970 /nfs/dbraw/zinc/39/39/70/553393970.db2.gz RPCATYAOCOHBGL-UHFFFAOYSA-N 1 0 500.606 6.314 50 30 KKEARO Cc1ccc(S(=O)(=O)N[C@@H]2c3cccc4cccc(c34)[C@H]2Sc2nncn2[NH+]=C2CCCC2)cc1 ZINC000012650284 553409501 /nfs/dbraw/zinc/40/95/01/553409501.db2.gz HBWBAACCGRNOOS-JWQCQUIFSA-N 1 0 503.653 5.384 50 30 KKEARO COc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013552100 553470692 /nfs/dbraw/zinc/47/06/92/553470692.db2.gz IAEOHJOUYNMTMR-NDEPHWFRSA-N 1 0 514.622 5.113 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000016729982 553576055 /nfs/dbraw/zinc/57/60/55/553576055.db2.gz JFYXKRZLPGHSOW-MUUNZHRXSA-N 1 0 520.714 6.473 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000016729951 553576060 /nfs/dbraw/zinc/57/60/60/553576060.db2.gz OFTTZXNILGERSF-NDEPHWFRSA-N 1 0 522.686 5.965 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OCCC)cc2)cc1 ZINC000016729933 553576083 /nfs/dbraw/zinc/57/60/83/553576083.db2.gz QPYUOOMWNAJKQE-NDEPHWFRSA-N 1 0 522.686 5.965 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000016731036 553576843 /nfs/dbraw/zinc/57/68/43/553576843.db2.gz CQPXIWQZHLFMSJ-MHZLTWQESA-N 1 0 508.659 5.574 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1Cl ZINC000016733473 553578079 /nfs/dbraw/zinc/57/80/79/553578079.db2.gz RMNUFMWEEXCCFD-QFIPXVFZSA-N 1 0 525.860 5.966 50 30 KKEARO CCCCCCCCOC(=O)C[N+]1(CCNC(=O)COc2ccc(Cl)cc2Cl)CCCCC1 ZINC000068576545 553591216 /nfs/dbraw/zinc/59/12/16/553591216.db2.gz OEXFEKDHGIQJKS-UHFFFAOYSA-O 1 0 502.503 5.393 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020130100 553591326 /nfs/dbraw/zinc/59/13/26/553591326.db2.gz HOHLABLIEHGWCF-GDLZYMKVSA-N 1 0 528.649 5.503 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2cc(OC)ccc2OC)cc1Cl ZINC000020149878 553594946 /nfs/dbraw/zinc/59/49/46/553594946.db2.gz KDHWQPXBYZQUNG-RUZDIDTESA-N 1 0 531.049 5.066 50 30 KKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1CCC#N ZINC000020150185 553595162 /nfs/dbraw/zinc/59/51/62/553595162.db2.gz JDPDSAFXTNRTCY-UHFFFAOYSA-N 1 0 508.629 6.016 50 30 KKEARO COc1c2c(cc3c1[C@@H](CC(=O)C1=CC[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N+](C)(C)CC3)OCO2 ZINC000070672982 553603078 /nfs/dbraw/zinc/60/30/78/553603078.db2.gz CDHUCXPFLWLMDT-BIBKPBGZSA-N 1 0 550.760 5.997 50 30 biogenic KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C)cc1 ZINC000020193122 553606258 /nfs/dbraw/zinc/60/62/58/553606258.db2.gz NCVXAIIWDCSYLD-LJAQVGFWSA-N 1 0 512.650 5.803 50 30 KKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)[C@H]3C[C@@H]12 ZINC000070687959 553607750 /nfs/dbraw/zinc/60/77/50/553607750.db2.gz ZGGVOXYWOVDRQW-XSCYCRSJSA-N 1 0 520.664 5.986 50 30 biogenic KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C)o1 ZINC000020230855 553617549 /nfs/dbraw/zinc/61/75/49/553617549.db2.gz GBDZZZCLBHWHQN-HHHXNRCGSA-N 1 0 502.611 5.396 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 ZINC000020266813 553630309 /nfs/dbraw/zinc/63/03/09/553630309.db2.gz NGDOGQKMAPRWSX-ZTOMLWHTSA-N 1 0 534.697 5.745 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020266910 553630337 /nfs/dbraw/zinc/63/03/37/553630337.db2.gz GGUAVEDDYJJZDK-MUUNZHRXSA-N 1 0 536.669 5.337 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000020267197 553630350 /nfs/dbraw/zinc/63/03/50/553630350.db2.gz OJNUUNSKJLGLFI-VOIUYBSRSA-N 1 0 517.453 5.627 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020267190 553630393 /nfs/dbraw/zinc/63/03/93/553630393.db2.gz OJNUUNSKJLGLFI-FYSMJZIKSA-N 1 0 517.453 5.627 50 30 KKEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020291536 553635347 /nfs/dbraw/zinc/63/53/47/553635347.db2.gz DCUHVDZAFWAEPF-HRFSGMKKSA-N 1 0 506.643 5.109 50 30 KKEARO CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020330218 553639428 /nfs/dbraw/zinc/63/94/28/553639428.db2.gz WKNKLHZJDCXWRT-ZTOMLWHTSA-N 1 0 534.697 5.889 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(Br)cc1 ZINC000020331710 553639841 /nfs/dbraw/zinc/63/98/41/553639841.db2.gz HLXFEQNOBONSRS-OSPHWJPCSA-N 1 0 527.459 5.083 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 ZINC000020357442 553642136 /nfs/dbraw/zinc/64/21/36/553642136.db2.gz KGRAIYFOPDDGTL-KMRXNPHXSA-N 1 0 520.670 5.355 50 30 KKEARO CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020392335 553645379 /nfs/dbraw/zinc/64/53/79/553645379.db2.gz MCMBNWKERJVLAA-UHFFFAOYSA-N 1 0 527.716 7.312 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020438419 553648926 /nfs/dbraw/zinc/64/89/26/553648926.db2.gz BJVOPXZIQDVXLG-LYZGTLIUSA-N 1 0 520.670 5.499 50 30 KKEARO N#Cc1c2c(c(N3CC[NH+]([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)n3c4ccccc4nc13)CCC2 ZINC000020057832 553671455 /nfs/dbraw/zinc/67/14/55/553671455.db2.gz VHYDLMBFYLSAKH-PMERELPUSA-N 1 0 518.064 6.413 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020057941 553671460 /nfs/dbraw/zinc/67/14/60/553671460.db2.gz MHGLXONIBVJMBX-HHHXNRCGSA-N 1 0 508.659 5.349 50 30 KKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12 ZINC000020609744 553678424 /nfs/dbraw/zinc/67/84/24/553678424.db2.gz IETVWEAXJASMJR-AIJDTMONSA-N 1 0 519.129 6.361 50 30 biogenic KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(F)cc1 ZINC000020081495 553680636 /nfs/dbraw/zinc/68/06/36/553680636.db2.gz ITMOAXXAMSCISY-NDEPHWFRSA-N 1 0 516.613 5.633 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1O ZINC000020081460 553680694 /nfs/dbraw/zinc/68/06/94/553680694.db2.gz VFBRRMSRZRNELH-HHHXNRCGSA-N 1 0 524.658 5.054 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020083450 553684203 /nfs/dbraw/zinc/68/42/03/553684203.db2.gz BZSWGDMBZOUWOL-MUUNZHRXSA-N 1 0 514.622 5.113 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000021487005 553710178 /nfs/dbraw/zinc/71/01/78/553710178.db2.gz CTEZODNOAZTCFO-MUUNZHRXSA-N 1 0 514.622 5.716 50 30 KKEARO CCOC(=O)c1c2c(sc1NC(=O)CSc1nc3c(c(-c4ccsc4)c1C#N)C[N@H+](C)CC3)CCC2 ZINC000097940203 553763695 /nfs/dbraw/zinc/76/36/95/553763695.db2.gz HHEVXONYNPFMCJ-UHFFFAOYSA-N 1 0 538.720 5.127 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000024080761 553788308 /nfs/dbraw/zinc/78/83/08/553788308.db2.gz IOEGZGDCTYAIRA-QHCPKHFHSA-N 1 0 515.448 5.076 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Br)cc2)cc1C ZINC000024080673 553788394 /nfs/dbraw/zinc/78/83/94/553788394.db2.gz GHXBTAVFANGKLU-QHCPKHFHSA-N 1 0 515.448 5.076 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000024080785 553788788 /nfs/dbraw/zinc/78/87/88/553788788.db2.gz GLHGRKFKJLCFEI-NDEPHWFRSA-N 1 0 514.622 5.716 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000024080782 553788802 /nfs/dbraw/zinc/78/88/02/553788802.db2.gz GLHGRKFKJLCFEI-MUUNZHRXSA-N 1 0 514.622 5.716 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000024334100 553790492 /nfs/dbraw/zinc/79/04/92/553790492.db2.gz RRJMXPFBWBFDDW-HHHXNRCGSA-N 1 0 500.595 5.326 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1 ZINC000025181125 553805062 /nfs/dbraw/zinc/80/50/62/553805062.db2.gz NWFDWLIGZMQOBN-RUZDIDTESA-N 1 0 527.503 6.320 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000025181230 553805320 /nfs/dbraw/zinc/80/53/20/553805320.db2.gz ACLNKKDLCXGXSS-HHHXNRCGSA-N 1 0 508.659 5.580 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000025181833 553805514 /nfs/dbraw/zinc/80/55/14/553805514.db2.gz IDJLOKURJUJNPS-HHHXNRCGSA-N 1 0 526.649 5.714 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000026841432 553821570 /nfs/dbraw/zinc/82/15/70/553821570.db2.gz WRRKPSFUKFCCLC-NDEPHWFRSA-N 1 0 512.606 5.492 50 30 KKEARO C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCCC2)c1 ZINC000032969152 553882969 /nfs/dbraw/zinc/88/29/69/553882969.db2.gz TYPXMHPYLJAKBQ-LJAQVGFWSA-N 1 0 533.694 5.034 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(Br)c1 ZINC000097966758 553909861 /nfs/dbraw/zinc/90/98/61/553909861.db2.gz FTDSEHLINFWSNI-AREMUKBSSA-N 1 0 549.465 5.476 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097966771 553910375 /nfs/dbraw/zinc/91/03/75/553910375.db2.gz NRWVIAGJXNHWAE-CHJDUVSTSA-N 1 0 564.723 5.898 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OCc1ccccc1 ZINC000097966797 553910395 /nfs/dbraw/zinc/91/03/95/553910395.db2.gz CKMXFYUKODHSII-HHHXNRCGSA-N 1 0 553.486 6.411 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1cccc(Br)c1 ZINC000097966915 553911909 /nfs/dbraw/zinc/91/19/09/553911909.db2.gz KBLOTZLXUJBOEP-MUUNZHRXSA-N 1 0 577.519 6.257 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Br)cc1 ZINC000097966923 553911961 /nfs/dbraw/zinc/91/19/61/553911961.db2.gz MHESWYYNMGQGCU-MHZLTWQESA-N 1 0 563.492 5.867 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl ZINC000097966956 553912323 /nfs/dbraw/zinc/91/23/23/553912323.db2.gz ZRIKYTCFICMQEP-RUZDIDTESA-N 1 0 561.075 5.075 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000097967000 553912761 /nfs/dbraw/zinc/91/27/61/553912761.db2.gz AUVIIXVRGQVNCQ-NDEPHWFRSA-N 1 0 567.513 6.801 50 30 KKEARO O=C(Cc1nc2ccc(C(=O)N3CC[NH+](C4CCCCC4)CC3)cc2[nH]c1=O)c1ccc(C2CCCCC2)cc1 ZINC000033356151 553939578 /nfs/dbraw/zinc/93/95/78/553939578.db2.gz WDVAREIBCANKNQ-SWKFRHMKSA-N 1 0 540.708 5.956 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000097970403 553953601 /nfs/dbraw/zinc/95/36/01/553953601.db2.gz MIIJUHFTIFTBKB-UDNBHOFDSA-N 1 0 584.713 5.908 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCCC(C)C ZINC000097970426 553953608 /nfs/dbraw/zinc/95/36/08/553953608.db2.gz QVOSGLHTZXXRQD-GTYOFVGBSA-N 1 0 578.750 6.144 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000097970405 553953733 /nfs/dbraw/zinc/95/37/33/553953733.db2.gz MIIJUHFTIFTBKB-HEIROHQZSA-N 1 0 584.713 5.908 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000097970590 553956402 /nfs/dbraw/zinc/95/64/02/553956402.db2.gz ASXKSYIOJKWFAB-SSEXGKCCSA-N 1 0 556.659 5.347 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000097970937 553959660 /nfs/dbraw/zinc/95/96/60/553959660.db2.gz VEEBWDPLQTUWSE-HEIROHQZSA-N 1 0 584.713 5.908 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1 ZINC000098046379 554138320 /nfs/dbraw/zinc/13/83/20/554138320.db2.gz BISLBYNAFVUNGX-HKBQPEDESA-N 1 0 580.766 6.609 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000098046374 554138337 /nfs/dbraw/zinc/13/83/37/554138337.db2.gz GMGFNDMDWSCZAY-SSEXGKCCSA-N 1 0 566.739 6.363 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1 ZINC000098046410 554138592 /nfs/dbraw/zinc/13/85/92/554138592.db2.gz LWGKIWVHUKSHIA-GDLZYMKVSA-N 1 0 552.712 5.829 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(C)cc3)cc2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000098046435 554138885 /nfs/dbraw/zinc/13/88/85/554138885.db2.gz BOAZLTRSFFCWIH-QNGWXLTQSA-N 1 0 648.800 7.472 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000098046439 554138964 /nfs/dbraw/zinc/13/89/64/554138964.db2.gz GRRHXLUYVAOIMS-UMSFTDKQSA-N 1 0 590.720 7.368 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccc(Br)c2)cc1Cl ZINC000098047519 554152178 /nfs/dbraw/zinc/15/21/78/554152178.db2.gz OZWVQMMDMSUHEI-QFIPXVFZSA-N 1 0 535.866 5.421 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1Cl ZINC000098047695 554154474 /nfs/dbraw/zinc/15/44/74/554154474.db2.gz HRVBIXNPFPELPY-HHHXNRCGSA-N 1 0 535.040 5.458 50 30 KKEARO C[C@H](Cc1cc2c(c(C#N)c1)N(CCCOC(=O)c1ccccc1)CC2)[NH2+]CCOc1ccccc1OCC(F)(F)F ZINC000100028374 554184109 /nfs/dbraw/zinc/18/41/09/554184109.db2.gz HUKYYZXALLLJJL-HSZRJFAPSA-N 1 0 581.635 5.709 50 30 KKEARO O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000100089357 554210324 /nfs/dbraw/zinc/21/03/24/554210324.db2.gz OBRPWKIRXNWXSV-ONQIKCEGSA-N 1 0 554.616 6.538 50 30 KKEARO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cc2ccccc2c2cc(Br)ccc21 ZINC000049763283 554325441 /nfs/dbraw/zinc/32/54/41/554325441.db2.gz BWNCHMAKZSGSMP-PMERELPUSA-N 1 0 512.576 9.032 50 30 KKEARO CC(C)c1cc(N2CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000054104413 554348702 /nfs/dbraw/zinc/34/87/02/554348702.db2.gz QLAYHOAHQCZEKP-UHFFFAOYSA-N 1 0 529.688 6.411 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000100672288 554442033 /nfs/dbraw/zinc/44/20/33/554442033.db2.gz ZHHVXQIUWAJXQW-PMERELPUSA-N 1 0 542.676 6.496 50 30 KKEARO CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+]([C@@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000100736028 554461346 /nfs/dbraw/zinc/46/13/46/554461346.db2.gz UKPMASWXOVSXOJ-BHVANESWSA-N 1 0 604.242 9.136 50 30 KKEARO CCCCCCCN1c2ccccc2S/C1=C/C=C/c1sc2ccccc2[n+]1CCCCCCC ZINC000060272579 554504734 /nfs/dbraw/zinc/50/47/34/554504734.db2.gz DSXXALXLDWUGPK-UHFFFAOYSA-N 1 0 505.817 9.597 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000101338258 554734816 /nfs/dbraw/zinc/73/48/16/554734816.db2.gz WOMVVKQPLZJHDD-HKBQPEDESA-N 1 0 556.703 6.365 50 30 KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000101338256 554734826 /nfs/dbraw/zinc/73/48/26/554734826.db2.gz WOMVVKQPLZJHDD-WJOKGBTCSA-N 1 0 556.703 6.365 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000101338278 554734834 /nfs/dbraw/zinc/73/48/34/554734834.db2.gz JXAPSWLOLLUPMS-UUWRZZSWSA-N 1 0 614.783 7.153 50 30 KKEARO CC(C)(C)c1ccc([C@@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)[NH+]2CCCCC2)cc1 ZINC000101360376 554742207 /nfs/dbraw/zinc/74/22/07/554742207.db2.gz FUCQKEKXXWNFSI-WJOKGBTCSA-N 1 0 569.149 8.382 50 30 KKEARO CC(C)CN(C[C@H]1C[N@H+](Cc2ccc(C(F)(F)F)cc2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000102096888 554879676 /nfs/dbraw/zinc/87/96/76/554879676.db2.gz FTUBFKKBHKVXAZ-UFHPHHKVSA-N 1 0 580.588 7.877 50 30 KKEARO CC(C)CN(C[C@@H]1C[N@H+](Cc2ccccc2C(F)(F)F)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000102096960 554879751 /nfs/dbraw/zinc/87/97/51/554879751.db2.gz RUIYJHFRUHGXNR-RPLLCQBOSA-N 1 0 580.588 7.877 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Br)cc1 ZINC000102168858 554890608 /nfs/dbraw/zinc/89/06/08/554890608.db2.gz QPYTWUZWLBURIH-SBXHHDGASA-N 1 0 529.475 5.166 50 30 KKEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000102369012 554915944 /nfs/dbraw/zinc/91/59/44/554915944.db2.gz YZBASRXFNLRIFC-ONQGDUAMSA-N 1 0 500.595 5.249 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(Br)c1 ZINC000102487051 554938519 /nfs/dbraw/zinc/93/85/19/554938519.db2.gz PDIZRAINWNRUFT-CJJGVWJISA-N 1 0 549.465 5.320 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102489194 554938879 /nfs/dbraw/zinc/93/88/79/554938879.db2.gz GKPOCIVHTMBXHD-VEZPTTSMSA-N 1 0 558.675 5.355 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OCc1ccccc1 ZINC000102490932 554939103 /nfs/dbraw/zinc/93/91/03/554939103.db2.gz MPILBNJUMMJQJD-ONQGDUAMSA-N 1 0 553.486 6.254 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000102495131 554940349 /nfs/dbraw/zinc/94/03/49/554940349.db2.gz XWXZAMJUPXYSJM-NPJIAGGLSA-N 1 0 533.496 6.244 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(F)cc1 ZINC000102499634 554942292 /nfs/dbraw/zinc/94/22/92/554942292.db2.gz KGCPWXYAVWYENG-TXTDGAROSA-N 1 0 516.613 5.477 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Br)cc1 ZINC000102506983 554944989 /nfs/dbraw/zinc/94/49/89/554944989.db2.gz IAUAUWIUARIGDX-UUALVTFQSA-N 1 0 563.492 5.710 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000102511808 554946537 /nfs/dbraw/zinc/94/65/37/554946537.db2.gz CPIBWQVHGZSFER-QMMFTLRZSA-N 1 0 558.675 5.355 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000102517430 554948452 /nfs/dbraw/zinc/94/84/52/554948452.db2.gz TUXRZLBTWMJTOF-CJJGVWJISA-N 1 0 505.014 5.211 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000102519189 554949355 /nfs/dbraw/zinc/94/93/55/554949355.db2.gz GXMXJFICELSBSX-QOISPNJLSA-N 1 0 564.723 5.741 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Cl)cc1Cl ZINC000102527305 554952564 /nfs/dbraw/zinc/95/25/64/554952564.db2.gz HVDMRBKJEGQOAC-ONQGDUAMSA-N 1 0 553.486 6.254 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OCc1ccccc1 ZINC000102528632 554953131 /nfs/dbraw/zinc/95/31/31/554953131.db2.gz OHZGZKHENBCQTL-CJJGVWJISA-N 1 0 539.459 5.864 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102537698 554956251 /nfs/dbraw/zinc/95/62/51/554956251.db2.gz JJQGPGPLFHDUDI-ONQGDUAMSA-N 1 0 553.486 6.254 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000102562152 554968608 /nfs/dbraw/zinc/96/86/08/554968608.db2.gz FMMXLHWCHBLPOQ-SZYGQJGOSA-N 1 0 600.712 5.589 50 30 KKEARO CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000102643861 554991222 /nfs/dbraw/zinc/99/12/22/554991222.db2.gz GNYDGDLTTYILLT-JEPDFCTISA-N 1 0 520.670 5.343 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000102644181 554991447 /nfs/dbraw/zinc/99/14/47/554991447.db2.gz RCMVUFYOELLUKK-YELMDPSYSA-N 1 0 564.723 5.741 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000102646616 554992854 /nfs/dbraw/zinc/99/28/54/554992854.db2.gz GXMXJFICELSBSX-TVKWNQJWSA-N 1 0 564.723 5.741 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccc(Cl)c3)cc2)c1 ZINC000102690597 555008178 /nfs/dbraw/zinc/00/81/78/555008178.db2.gz FJTBBTNRKFZTHO-UUALVTFQSA-N 1 0 519.041 5.601 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C)cc1 ZINC000102703167 555013418 /nfs/dbraw/zinc/01/34/18/555013418.db2.gz AXVQULRASRQVEB-MIOXIQPJSA-N 1 0 512.650 5.646 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(F)cc1 ZINC000102860476 555090598 /nfs/dbraw/zinc/09/05/98/555090598.db2.gz SUCLBWVEMPNHOA-UUALVTFQSA-N 1 0 502.586 5.087 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccc(Br)c2)cc1C ZINC000102861447 555091643 /nfs/dbraw/zinc/09/16/43/555091643.db2.gz RXLCZQNPPOIHKP-IUKMQXEJSA-N 1 0 543.502 5.700 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000102862604 555092487 /nfs/dbraw/zinc/09/24/87/555092487.db2.gz MQCOVEGLJKDFPT-MIOXIQPJSA-N 1 0 544.648 5.052 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102877527 555107009 /nfs/dbraw/zinc/10/70/09/555107009.db2.gz JRNIUJCTILMGIO-VEZPTTSMSA-N 1 0 588.701 5.363 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cccs1 ZINC000102878941 555108116 /nfs/dbraw/zinc/10/81/16/555108116.db2.gz YUWNJVDFDNXSJJ-CZNAVJSXSA-N 1 0 504.652 5.399 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCc1ccccc1 ZINC000102887550 555119582 /nfs/dbraw/zinc/11/95/82/555119582.db2.gz MUPNEXMLSDCSTK-VDBNUPDGSA-N 1 0 570.686 5.361 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Br)c2)cc1C ZINC000102931867 555159477 /nfs/dbraw/zinc/15/94/77/555159477.db2.gz RMOKQKJGBQYNBJ-NXLSWJSLSA-N 1 0 529.475 5.310 50 30 KKEARO CCCCCCCCC(=O)N1CCCN(C(=O)CN2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000102996025 555195421 /nfs/dbraw/zinc/19/54/21/555195421.db2.gz PMEMCDIGZYWKAG-LJAQVGFWSA-N 1 0 513.723 5.646 50 30 KKEARO CCCCCCCCC(=O)N1CCCN(C(=O)CN2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000102996027 555195470 /nfs/dbraw/zinc/19/54/70/555195470.db2.gz PMEMCDIGZYWKAG-GDLZYMKVSA-N 1 0 513.723 5.646 50 30 KKEARO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2C)C[C@H]1C ZINC000102996162 555195823 /nfs/dbraw/zinc/19/58/23/555195823.db2.gz KELPGJRNJIWNQE-NJHZRGNWSA-N 1 0 523.787 6.204 50 30 KKEARO CCCCCCCCCCCCCCCC(=O)Nc1ccc2[nH]cc(CC[N@@H+]3CCc4ccccc4C3)c2c1 ZINC000103001170 555201309 /nfs/dbraw/zinc/20/13/09/555201309.db2.gz FPPNAWPOEDZOHL-UHFFFAOYSA-N 1 0 529.813 9.189 50 30 KKEARO CCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CC[NH+](C(C)C)CC1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000103070554 555251357 /nfs/dbraw/zinc/25/13/57/555251357.db2.gz CVNWCJVKCHFCFL-UHFFFAOYSA-N 1 0 627.649 7.194 50 30 KKEARO CCOC(=O)c1c2cc(Oc3nccc(Nc4ccccc4)c3C#N)ccc2n(-c2ccc(OC)cc2)c1C[NH+](CC)CC ZINC000103609631 555455242 /nfs/dbraw/zinc/45/52/42/555455242.db2.gz JUXCZRVSGCAZOK-UHFFFAOYSA-N 1 0 589.696 7.460 50 30 KKEARO Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(CC(=O)Nc3ccccc3Cl)CC[C@@H]1N2C(=O)c1ccccc1Cl ZINC000239338883 562881238 /nfs/dbraw/zinc/88/12/38/562881238.db2.gz LJKFYGXKWRCRGW-BNZLNIKKSA-O 1 0 509.457 5.903 50 30 KKEARO COc1cc(Br)c(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccc(Cl)cc2)cc1OC ZINC000104170388 571375975 /nfs/dbraw/zinc/37/59/75/571375975.db2.gz JPXFFKSTNHITNX-UHFFFAOYSA-N 1 0 571.875 6.051 50 30 KKEARO COc1cc(Br)c(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccc(Br)cc2)cc1OC ZINC000104170442 571375996 /nfs/dbraw/zinc/37/59/96/571375996.db2.gz MSZYRCSTZRSVFX-UHFFFAOYSA-N 1 0 616.326 6.160 50 30 KKEARO COc1ccc(-c2c3c4cc(OC)c(OC)cc4ccn3c(C)[n+]2CC(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000104170359 571376005 /nfs/dbraw/zinc/37/60/05/571376005.db2.gz RMKRLVKCONRJRA-UHFFFAOYSA-N 1 0 542.568 5.181 50 30 KKEARO COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@H]5CCC(=O)[C@@]5(C)CC[C@H]41)N(C)CC3)OCO2 ZINC000105368794 571404453 /nfs/dbraw/zinc/40/44/53/571404453.db2.gz ZRQMXWHSXXGXDP-PQXSZQMESA-N 1 0 527.661 5.461 50 30 biogenic KKEARO COc1ccc(CC/N=C2/C[C@H](c3ccccc3)[N@H+](CCc3ccc(OC)c(OC)c3)C[C@@]2(C)O)cc1OC ZINC000111092227 571432023 /nfs/dbraw/zinc/43/20/23/571432023.db2.gz TYHNYIKMAKFKGA-IQIGRDRVSA-N 1 0 532.681 5.145 50 30 KKEARO COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c3nc([NH+]=CN(C)C)[n-]c4=O)C[C@@H]2OP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000150352179 571462362 /nfs/dbraw/zinc/46/23/62/571462362.db2.gz YRQAXTCBMPFGAN-UJASEYITSA-N 1 0 824.920 7.316 50 30 KKEARO CN(C)c1ccc2c(c1)C(C)(C)c1cc3c(cc1=C2)CCC[N+]=3CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000150652895 571525529 /nfs/dbraw/zinc/52/55/29/571525529.db2.gz XENOFQSJLSZEPN-CGJJMRMRSA-O 1 0 702.002 5.232 50 30 in-vitro KKEARO CCOC(=O)c1c2cc(Oc3nccc(Nc4ccc(C)cc4)c3C#N)ccc2n(-c2ccc(Br)cc2)c1C[NH+](CC)CC ZINC000159751248 571530506 /nfs/dbraw/zinc/53/05/06/571530506.db2.gz KHUPMQVYCPZPJH-UHFFFAOYSA-N 1 0 652.593 8.523 50 30 KKEARO CC1(C)C=C(c2ccc(/C=C3\CCC/C(=C\c4ccsc4C4=CC(C)(C)[N+](=O)C(C)(C)C4)C3=O)s2)CC(C)(C)N1O ZINC000334157043 572152631 /nfs/dbraw/zinc/15/26/31/572152631.db2.gz ROALGBMZBSNDDC-LKNRODPVSA-N 1 0 591.863 9.188 50 30 KKEARO O=C(N1CC[N@@H+]2CCC[C@@H]2C1)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000229919022 572169650 /nfs/dbraw/zinc/16/96/50/572169650.db2.gz UPARLCATMBKQTO-BCMRRPTOSA-N 1 0 604.257 5.166 50 30 KKEARO OC1(CC#CC[N@+]2(Cc3ccccc3Cl)CC[C@@H](c3ccccc3)C2)c2ccccc2-c2ccccc21 ZINC000245246180 572218699 /nfs/dbraw/zinc/21/86/99/572218699.db2.gz JQYUFEUVWGYAJH-YHZWMNSLSA-N 1 0 505.081 7.154 50 30 KKEARO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(c4ccc(Cl)c(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000247819112 572245671 /nfs/dbraw/zinc/24/56/71/572245671.db2.gz FQVKUEBUIQEIRS-MCZNPFQCSA-N 1 0 554.046 5.228 50 30 KKEARO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C[NH2+]CCCCCCCCCCCCCCCCCC)[C@@H]3C[C@@H]12 ZINC000248234527 572256779 /nfs/dbraw/zinc/25/67/79/572256779.db2.gz BOEKFXVBTLFYPT-SUJXZNQNSA-N 1 0 501.840 9.152 50 30 KKEARO C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1C[C@@H](C1=CCOC1=O)[NH+]1CCN(c2ccccc2F)CC1 ZINC000250604815 572259132 /nfs/dbraw/zinc/25/91/32/572259132.db2.gz ANBNJZPPIQCICX-VOUORPSGSA-N 1 0 596.740 5.073 50 30 KKEARO C[C@@H]1C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@@H](C)C[N@@H+]1C ZINC000253504800 572296742 /nfs/dbraw/zinc/29/67/42/572296742.db2.gz DUWJWUDMHJCAJI-WAYZIVPPSA-N 1 0 589.865 6.487 50 30 KKEARO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)[N@@H+](C)C[C@@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533080 572299229 /nfs/dbraw/zinc/29/92/29/572299229.db2.gz ACCZPKBWXZLDOB-KXPVWPFZSA-N 1 0 613.887 6.491 50 30 KKEARO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]14C)[N+](C)(C)CC3)OCO2 ZINC000254291485 572302238 /nfs/dbraw/zinc/30/22/38/572302238.db2.gz CDHUCXPFLWLMDT-WUFTYYTLSA-N 1 0 550.760 5.997 50 30 KKEARO Cc1ccc(Cl)cc1NC(=O)CSc1nn(CC(=O)Nc2cc(Cl)ccc2C)c(-c2cccs2)[n+]1-n1cccc1 ZINC000409419474 1069813677 /nfs/dbraw/zinc/81/36/77/1069813677.db2.gz AXMCJCWQHRGMMZ-SOYKGTTHSA-O 1 0 612.588 5.571 50 30 KKEARO CCN1c2cc(C#N)ccc2N(c2ccccc2)/C1=C\C=C(Cl)\C=C\c1n(-c2ccccc2)c2ccc(C#N)cc2[n+]1CC ZINC000685944687 1070945596 /nfs/dbraw/zinc/94/55/96/1070945596.db2.gz PAWKWOBNKGZIRK-UHFFFAOYSA-N 1 0 594.142 8.337 50 30 KKEARO C(C=CC1=C2SC(c3cccs3)=CC(c3cccs3)=C2CC1)=CC=C1CCc2c1[s+]c(-c1cccs1)cc2-c1cccs1 ZINC000685944275 1070940612 /nfs/dbraw/zinc/94/06/12/1070940612.db2.gz AOIVYZFHMVWNDE-UHFFFAOYSA-N 1 0 664.025 12.044 50 30 KKEARO C(=C1CCC(C=C2CCc3c2[s+]c(-c2cccs2)cc3-c2cccs2)=C1c1ccccc1)C1=C2SC(c3cccs3)=CC(c3cccs3)=C2CC1 ZINC000685944788 1070946231 /nfs/dbraw/zinc/94/62/31/1070946231.db2.gz XVTLPSPXHBSBEK-UHFFFAOYSA-N 1 0 766.161 14.105 50 30 KKEARO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000101292011 1070955463 /nfs/dbraw/zinc/95/54/63/1070955463.db2.gz NEVLUENNIWCDLF-RPWYQEBTSA-N 1 0 582.656 6.242 50 30 KKEARO C=CCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292072 1070955598 /nfs/dbraw/zinc/95/55/98/1070955598.db2.gz QVSAXPHWDZSNGS-UOWMXVQPSA-N 1 0 552.630 6.233 50 30 KKEARO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NCc2c3c(c(OC)c4c2CC[N@H+](C)C4)OCO3)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC000824596472 1071283570 /nfs/dbraw/zinc/28/35/70/1071283570.db2.gz VLGWVBZUDGGYMY-PXHCOSFKSA-N 1 0 765.212 5.022 50 30 KKEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](OC(=O)[C@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccc(OC)cc21 ZINC000008431284 1071311103 /nfs/dbraw/zinc/31/11/03/1071311103.db2.gz KHTBQXMEHFNCNM-LKQCQMFKSA-N 1 0 512.694 6.726 50 30 KKEARO COc1cc(C=NN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1OC(=O)c1cccnc1 ZINC000254351104 1072848890 /nfs/dbraw/zinc/84/88/90/1072848890.db2.gz VXMAUGZHYLCJRR-UHFFFAOYSA-N 1 0 506.606 5.051 50 30 KKEARO O=C(C[n+]1ccc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1)c1ccccc1 ZINC000003191892 552302393 /nfs/dbraw/zinc/30/23/93/552302393.db2.gz AZZJHFXQYUMCMV-UHFFFAOYSA-O 1 0 512.511 6.343 50 30 KKEARO CC[n+]1ccc(C(=O)C(C(=O)OC)=C2N(Cc3ccccc3)c3ccccc3N2Cc2ccccc2)cc1 ZINC000003249359 552321648 /nfs/dbraw/zinc/32/16/48/552321648.db2.gz YOPGJRVHIPUCFW-UHFFFAOYSA-N 1 0 504.610 5.288 50 30 KKEARO C=CCn1c(=O)/c(=C\C=C2/C=CN(CC)c3ccccc32)s/c1=C/c1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CC ZINC000004013456 552425934 /nfs/dbraw/zinc/42/59/34/552425934.db2.gz BAFXUZNYSUCUTI-HYKQLWBBSA-N 1 0 600.833 6.845 50 30 KKEARO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c[n+](CC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc21 ZINC000006142303 552543506 /nfs/dbraw/zinc/54/35/06/552543506.db2.gz CLZVNQOVXJMEBJ-FOVHKBOESA-N 1 0 511.727 5.937 50 30 KKEARO CCOC(=O)c1c2c(sc1NC(=O)CSc1nc3c(c(-c4ccsc4)c1C#N)C[N@H+](C)CC3)CCCC2 ZINC000008451118 553060397 /nfs/dbraw/zinc/06/03/97/553060397.db2.gz VTTWKMNUSXIJNH-UHFFFAOYSA-N 1 0 552.747 5.517 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1 ZINC000008695308 553121171 /nfs/dbraw/zinc/12/11/71/553121171.db2.gz OTUZTUKPYDBBQX-RUZDIDTESA-N 1 0 606.399 7.082 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(OCC)cc1 ZINC000008695328 553121344 /nfs/dbraw/zinc/12/13/44/553121344.db2.gz CUOOMHRBJQVNSR-HHHXNRCGSA-N 1 0 571.556 6.718 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000008695322 553121347 /nfs/dbraw/zinc/12/13/47/553121347.db2.gz FGOQOEUVGCZIQW-AREMUKBSSA-N 1 0 585.539 6.106 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008695317 553121372 /nfs/dbraw/zinc/12/13/72/553121372.db2.gz UZJHQZVSOPDEPE-MHZLTWQESA-N 1 0 587.555 6.337 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000008695351 553121401 /nfs/dbraw/zinc/12/14/01/553121401.db2.gz WFQLCSIOWSDKDR-VWLOTQADSA-N 1 0 545.493 6.459 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000008695356 553121410 /nfs/dbraw/zinc/12/14/10/553121410.db2.gz AOKVQZWWAGJIRF-RUZDIDTESA-N 1 0 535.487 7.003 50 30 KKEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000008996334 553197218 /nfs/dbraw/zinc/19/72/18/553197218.db2.gz IYNKPAUQZKNDSZ-LJAQVGFWSA-N 1 0 526.633 5.279 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccc(C(C)(C)C)cc3)cc2)c1 ZINC000008996947 553197460 /nfs/dbraw/zinc/19/74/60/553197460.db2.gz MRUNBSZOORKYJQ-LJAQVGFWSA-N 1 0 526.677 6.011 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000009046749 553204230 /nfs/dbraw/zinc/20/42/30/553204230.db2.gz XLRHLBKFZWSVQR-AREMUKBSSA-N 1 0 505.014 5.367 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009067826 553206403 /nfs/dbraw/zinc/20/64/03/553206403.db2.gz WDLZYJDHJVOITP-GAPOMRBKSA-N 1 0 502.659 5.094 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009123043 553212311 /nfs/dbraw/zinc/21/23/11/553212311.db2.gz LRDAHYZHZUUOFL-MHZLTWQESA-N 1 0 529.593 5.012 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009123652 553212386 /nfs/dbraw/zinc/21/23/86/553212386.db2.gz APDUUDKCSLSJID-HHHXNRCGSA-N 1 0 506.687 5.857 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000009271210 553230625 /nfs/dbraw/zinc/23/06/25/553230625.db2.gz PACFMJLCKKCILH-HSZRJFAPSA-N 1 0 505.442 5.621 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 ZINC000009312477 553240349 /nfs/dbraw/zinc/24/03/49/553240349.db2.gz XHYDSTCFOPPTQR-WZEFDDPJSA-N 1 0 520.670 5.198 50 30 KKEARO COC(=O)C(=CNNc1[nH+]cc(C(F)(F)F)cc1Cl)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12 ZINC000012950204 553428377 /nfs/dbraw/zinc/42/83/77/553428377.db2.gz WQMKCPWHNNAVOV-YBELZCCZSA-N 1 0 590.311 7.119 50 30 KKEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013552103 553470697 /nfs/dbraw/zinc/47/06/97/553470697.db2.gz IAEOHJOUYNMTMR-MUUNZHRXSA-N 1 0 514.622 5.113 50 30 KKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016731644 553577321 /nfs/dbraw/zinc/57/73/21/553577321.db2.gz CEENBFPMSDEMHQ-PMERELPUSA-N 1 0 526.677 6.057 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(OCCC)c1 ZINC000016736878 553579063 /nfs/dbraw/zinc/57/90/63/553579063.db2.gz JZRKRYZBBRFOBC-MHZLTWQESA-N 1 0 510.675 6.247 50 30 KKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020130669 553591381 /nfs/dbraw/zinc/59/13/81/553591381.db2.gz DKWGRDPKKOOTRC-LJAQVGFWSA-N 1 0 512.650 5.666 50 30 KKEARO COc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccc(Cl)c(Cl)c4)n4c3CCC4)n2)cc1 ZINC000017250958 553591872 /nfs/dbraw/zinc/59/18/72/553591872.db2.gz OLJAWXBJNYPNQN-UHFFFAOYSA-O 1 0 500.431 5.466 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Br)c1 ZINC000020149982 553594934 /nfs/dbraw/zinc/59/49/34/553594934.db2.gz ABPAKMOIKAEBTM-QHCPKHFHSA-N 1 0 511.416 5.506 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000020150136 553594991 /nfs/dbraw/zinc/59/49/91/553594991.db2.gz HNSDRFKYBRLXIW-SANMLTNESA-N 1 0 527.105 6.346 50 30 KKEARO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C[NH2+]CCCCCCCCCCCCCCCCCC)[C@H]3C[C@H]12 ZINC000070665824 553597195 /nfs/dbraw/zinc/59/71/95/553597195.db2.gz BOEKFXVBTLFYPT-JHZXQVRRSA-N 1 0 501.840 9.152 50 30 biogenic KKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)[C@H]3C[C@@H]12 ZINC000070687957 553607786 /nfs/dbraw/zinc/60/77/86/553607786.db2.gz ZGGVOXYWOVDRQW-AABNTIBMSA-N 1 0 520.664 5.986 50 30 biogenic KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C(C)C)cc1 ZINC000020219391 553615063 /nfs/dbraw/zinc/61/50/63/553615063.db2.gz IBUMXVOVWJIMLK-AREMUKBSSA-N 1 0 504.627 5.875 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020228365 553616362 /nfs/dbraw/zinc/61/63/62/553616362.db2.gz ANRMHFRNHJIBQU-LJAQVGFWSA-N 1 0 528.649 5.503 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000020229588 553616736 /nfs/dbraw/zinc/61/67/36/553616736.db2.gz ASDMTGJLTMUNNO-NDEPHWFRSA-N 1 0 533.068 6.148 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(OC)c1 ZINC000020229653 553616801 /nfs/dbraw/zinc/61/68/01/553616801.db2.gz POUWTWAAQRIHCM-LJAQVGFWSA-N 1 0 528.649 5.503 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020232026 553617652 /nfs/dbraw/zinc/61/76/52/553617652.db2.gz NDQSCDDXDKXELG-NDEPHWFRSA-N 1 0 514.622 5.113 50 30 KKEARO Cc1ccc2nc(-c3ccc(N4C(=O)C[n+]5ccccc5[C@H]4C(=O)Nc4c(C)cccc4C)cc3)sc2c1 ZINC000020322572 553637867 /nfs/dbraw/zinc/63/78/67/553637867.db2.gz VMBAIOLAEMUDNO-LJAQVGFWSA-O 1 0 519.650 5.903 50 30 KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000020394537 553645411 /nfs/dbraw/zinc/64/54/11/553645411.db2.gz VLGGALVVOCOREY-PIIWDFAUSA-N 1 0 536.669 5.118 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020395303 553645697 /nfs/dbraw/zinc/64/56/97/553645697.db2.gz NSDUWMOTOCGWJX-HRFSGMKKSA-N 1 0 506.643 5.109 50 30 KKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020064641 553674960 /nfs/dbraw/zinc/67/49/60/553674960.db2.gz NFALVVLLDRSVLX-SSEXGKCCSA-N 1 0 526.677 6.057 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccs1 ZINC000020065368 553675372 /nfs/dbraw/zinc/67/53/72/553675372.db2.gz QKWLJBVDQKSNNY-AREMUKBSSA-N 1 0 504.652 5.556 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020083447 553684217 /nfs/dbraw/zinc/68/42/17/553684217.db2.gz BZSWGDMBZOUWOL-NDEPHWFRSA-N 1 0 514.622 5.113 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000020101816 553687187 /nfs/dbraw/zinc/68/71/87/553687187.db2.gz ZXISZMMEERQURO-MUUNZHRXSA-N 1 0 538.685 5.357 50 30 KKEARO CCOC(=O)c1c2c(sc1NC(=O)CSc1nc3c(c(-c4cccs4)c1C#N)C[N@H+](C)CC3)CCC2 ZINC000097940192 553763849 /nfs/dbraw/zinc/76/38/49/553763849.db2.gz GALLZXWUSLNBMX-UHFFFAOYSA-N 1 0 538.720 5.127 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000024081204 553788791 /nfs/dbraw/zinc/78/87/91/553788791.db2.gz ZUYITJWKAKQKCU-LJAQVGFWSA-N 1 0 528.649 6.106 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000024115945 553789062 /nfs/dbraw/zinc/78/90/62/553789062.db2.gz QNNDGHMSXOXADG-DEOSSOPVSA-N 1 0 527.459 5.242 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000024116152 553789181 /nfs/dbraw/zinc/78/91/81/553789181.db2.gz BCFYXXORRBQKAM-MHZLTWQESA-N 1 0 504.671 5.777 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1 ZINC000025181307 553805208 /nfs/dbraw/zinc/80/52/08/553805208.db2.gz DRNSAZJFQXWREM-SANMLTNESA-N 1 0 513.078 6.219 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1 ZINC000025181317 553805248 /nfs/dbraw/zinc/80/52/48/553805248.db2.gz DRNSAZJFQXWREM-AREMUKBSSA-N 1 0 513.078 6.219 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccn1 ZINC000025181762 553805506 /nfs/dbraw/zinc/80/55/06/553805506.db2.gz PNZQNYWWNLTHPP-XMMPIXPASA-N 1 0 528.491 5.715 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000025181800 553805542 /nfs/dbraw/zinc/80/55/42/553805542.db2.gz YQGPCGZQHQZWTG-MUUNZHRXSA-N 1 0 522.705 6.994 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccnc1 ZINC000025181736 553805551 /nfs/dbraw/zinc/80/55/51/553805551.db2.gz NLVPIWAQPXBGID-DEOSSOPVSA-N 1 0 528.491 5.715 50 30 KKEARO COc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCc1ccccc1 ZINC000026532737 553819137 /nfs/dbraw/zinc/81/91/37/553819137.db2.gz AJROBCFLHOZOOV-NDEPHWFRSA-N 1 0 532.612 5.252 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(O)c(OC)c1 ZINC000097966817 553910710 /nfs/dbraw/zinc/91/07/10/553910710.db2.gz LZNUQVWNVJKOCK-GDLZYMKVSA-N 1 0 544.648 5.208 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000097966818 553910744 /nfs/dbraw/zinc/91/07/44/553910744.db2.gz LZNUQVWNVJKOCK-LJAQVGFWSA-N 1 0 544.648 5.208 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000097966868 553911176 /nfs/dbraw/zinc/91/11/76/553911176.db2.gz NCKYEHVTQUULJY-UUWRZZSWSA-N 1 0 590.720 7.286 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097967009 553912650 /nfs/dbraw/zinc/91/26/50/553912650.db2.gz QVELKKQAOUYNCZ-LGGPFLRQSA-N 1 0 550.696 5.508 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccc(Br)c2)cc1C ZINC000097969029 553935784 /nfs/dbraw/zinc/93/57/84/553935784.db2.gz XMMLLUUBWCFKML-RUZDIDTESA-N 1 0 543.502 5.857 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000097969079 553936606 /nfs/dbraw/zinc/93/66/06/553936606.db2.gz OLMRGPQZZKKAIJ-UMSFTDKQSA-N 1 0 590.720 7.286 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097969388 553940444 /nfs/dbraw/zinc/94/04/44/553940444.db2.gz JGZNMGZEQTVFNE-SSEXGKCCSA-N 1 0 580.722 5.736 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000097969462 553941220 /nfs/dbraw/zinc/94/12/20/553941220.db2.gz OLRSOERJFFSIBI-SSEXGKCCSA-N 1 0 588.701 5.520 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097969524 553941832 /nfs/dbraw/zinc/94/18/32/553941832.db2.gz OPHSBNJCPRDREJ-GTYOFVGBSA-N 1 0 578.750 6.288 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000097969534 553941946 /nfs/dbraw/zinc/94/19/46/553941946.db2.gz YSHFYHIGSOXAGZ-SSEXGKCCSA-N 1 0 588.701 5.520 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)ccc1OCc1ccccc1 ZINC000097969848 553945834 /nfs/dbraw/zinc/94/58/34/553945834.db2.gz ZNQCJUQMDVAOIW-IIMAJNMQSA-N 1 0 556.659 5.128 50 30 KKEARO CCc1ccc([C@@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)[NH+]2CCCC2)cc1 ZINC000035671280 554062367 /nfs/dbraw/zinc/06/23/67/554062367.db2.gz ILOOMXJLTUXVKQ-GDLZYMKVSA-N 1 0 527.068 7.257 50 30 KKEARO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000035671558 554062520 /nfs/dbraw/zinc/06/25/20/554062520.db2.gz SDJUXOZUJWLEKU-DEOSSOPVSA-N 1 0 505.043 6.756 50 30 KKEARO C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(C[NH+]3CCCCC3)cc2)c2ccccc2S1(=O)=O ZINC000098046221 554137023 /nfs/dbraw/zinc/13/70/23/554137023.db2.gz CCAGCFOQAFQXHA-UHFFFAOYSA-N 1 0 542.657 5.271 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1 ZINC000098046384 554138273 /nfs/dbraw/zinc/13/82/73/554138273.db2.gz WPAQWDPFTPTFCU-JGCGQSQUSA-N 1 0 586.729 6.373 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000098046397 554138662 /nfs/dbraw/zinc/13/86/62/554138662.db2.gz XTBXKNFALNOEBL-PMERELPUSA-N 1 0 550.740 6.745 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OCCOc2ccccc2C)cc1 ZINC000098047208 554147930 /nfs/dbraw/zinc/14/79/30/554147930.db2.gz HQSXRXRIJKTIES-PMERELPUSA-N 1 0 542.676 5.763 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccc(Br)c2)cc1Cl ZINC000098047518 554152267 /nfs/dbraw/zinc/15/22/67/554152267.db2.gz OZWVQMMDMSUHEI-JOCHJYFZSA-N 1 0 535.866 5.421 50 30 KKEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1 ZINC000036301676 554211412 /nfs/dbraw/zinc/21/14/12/554211412.db2.gz WYFYFOCRWPEUBP-QHCPKHFHSA-N 1 0 500.039 5.411 50 30 KKEARO OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC[NH2+]1 ZINC000100124530 554224726 /nfs/dbraw/zinc/22/47/26/554224726.db2.gz ITXPGQOGEYWAKW-INIZCTEOSA-N 1 0 525.333 6.750 50 30 KKEARO C=C1CC[C@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@@H]([NH2+][C@H](C)c1ccccc1)C1=CCOC1=O ZINC000059102059 554378425 /nfs/dbraw/zinc/37/84/25/554378425.db2.gz JULIWOLIFLDVRD-LXPOWWCJSA-N 1 0 537.697 5.463 50 30 biogenic KKEARO CCN1c2ccccc2C(C)(C)/C1=C\C=C\C=C\C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccccc2C1(C)C ZINC000060291356 554505179 /nfs/dbraw/zinc/50/51/79/554505179.db2.gz BJYLNODBRWAZIA-UHFFFAOYSA-N 1 0 594.776 7.044 50 30 KKEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000101310322 554717647 /nfs/dbraw/zinc/71/76/47/554717647.db2.gz IYUWLPIWOPJNDQ-ZHJYXLETSA-N 1 0 548.680 5.127 50 30 KKEARO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@@H](c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000101360197 554742043 /nfs/dbraw/zinc/74/20/43/554742043.db2.gz HVVZVOAOZLBZFV-NDEPHWFRSA-N 1 0 547.486 7.738 50 30 KKEARO COc1ccc(OC)c([C@@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)[NH+]2CCCCC2)c1 ZINC000101360994 554742512 /nfs/dbraw/zinc/74/25/12/554742512.db2.gz YUTYNKJKSPJELI-GDLZYMKVSA-N 1 0 573.093 7.102 50 30 KKEARO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@H](c1ccc(Cl)cc1)[NH+]1CCCC1 ZINC000101361297 554742728 /nfs/dbraw/zinc/74/27/28/554742728.db2.gz OMALFAHZZSXWKW-HHHXNRCGSA-N 1 0 533.459 7.348 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)ccc1OCC(C)C ZINC000102175190 554891985 /nfs/dbraw/zinc/89/19/85/554891985.db2.gz FVJDTSBCCYHANL-SBXHHDGASA-N 1 0 529.475 5.166 50 30 KKEARO N#C[C@@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000102415351 554924938 /nfs/dbraw/zinc/92/49/38/554924938.db2.gz PTSOMGATIKQABH-SSEXGKCCSA-N 1 0 566.709 5.507 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102494261 554939979 /nfs/dbraw/zinc/93/99/79/554939979.db2.gz HHQXFIRPTGKPHP-TXTDGAROSA-N 1 0 520.714 6.235 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102494604 554940081 /nfs/dbraw/zinc/94/00/81/554940081.db2.gz OGQCYXFHHYIUDB-WGGXKBPPSA-N 1 0 528.649 5.346 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000102495125 554940191 /nfs/dbraw/zinc/94/01/91/554940191.db2.gz XWXZAMJUPXYSJM-IUKMQXEJSA-N 1 0 533.496 6.244 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102500680 554942920 /nfs/dbraw/zinc/94/29/20/554942920.db2.gz GZXUFWSRNIJOSB-JHRPXHEESA-N 1 0 590.720 7.130 50 30 KKEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000102505404 554944518 /nfs/dbraw/zinc/94/45/18/554944518.db2.gz PCCWSPKRLKRDLF-ONQGDUAMSA-N 1 0 500.595 5.169 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Br)c2)c(C)c1 ZINC000102508979 554945711 /nfs/dbraw/zinc/94/57/11/554945711.db2.gz GNPCLJMWOBLQAC-SBXHHDGASA-N 1 0 529.475 5.310 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000102511756 554946461 /nfs/dbraw/zinc/94/64/61/554946461.db2.gz ABTFSOFGNZBGBL-QMMFTLRZSA-N 1 0 558.675 5.355 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000102533063 554954707 /nfs/dbraw/zinc/95/47/07/554954707.db2.gz WTSIGUXJVOXUBX-OXKHXNLSSA-N 1 0 534.697 5.733 50 30 KKEARO CC(=O)Oc1ccccc1C(=O)C(/C=C/C1=[N+](C)c2ccccc2C1(C)C)=C/C=C1\N(C)c2ccccc2C1(C)C ZINC000102579704 554972014 /nfs/dbraw/zinc/97/20/14/554972014.db2.gz CFEHSYOPBAQBRQ-UHFFFAOYSA-N 1 0 545.703 7.295 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000102622007 554987469 /nfs/dbraw/zinc/98/74/69/554987469.db2.gz HQPVGNPEQLIKFA-GDLZYMKVSA-N 1 0 544.648 5.203 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000102642233 554990996 /nfs/dbraw/zinc/99/09/96/554990996.db2.gz NFIQPPWQBRDXMC-VTVSLZSGSA-N 1 0 550.696 5.351 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000102642235 554991047 /nfs/dbraw/zinc/99/10/47/554991047.db2.gz NFIQPPWQBRDXMC-ZHJYXLETSA-N 1 0 550.696 5.351 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000102648652 554994290 /nfs/dbraw/zinc/99/42/90/554994290.db2.gz WTSIGUXJVOXUBX-HXUDZCJASA-N 1 0 534.697 5.733 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000102648654 554994344 /nfs/dbraw/zinc/99/43/44/554994344.db2.gz WTSIGUXJVOXUBX-XIFSCCLJSA-N 1 0 534.697 5.733 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(F)cc1 ZINC000102693914 555009147 /nfs/dbraw/zinc/00/91/47/555009147.db2.gz NINHXDKFWHLAJU-DFXXOVSGSA-N 1 0 516.613 5.477 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccc(C(C)(C)C)cc3)cc2)c1 ZINC000102700413 555012859 /nfs/dbraw/zinc/01/28/59/555012859.db2.gz NYPCHYYKOQRSJG-MIOXIQPJSA-N 1 0 526.677 5.855 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102705500 555014304 /nfs/dbraw/zinc/01/43/04/555014304.db2.gz XZMXKBFWCPDJQC-MIOXIQPJSA-N 1 0 528.649 5.346 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000102733642 555024466 /nfs/dbraw/zinc/02/44/66/555024466.db2.gz PKJRHRMBHCDJDU-MIOXIQPJSA-N 1 0 544.648 5.052 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(O)c1 ZINC000102734241 555024688 /nfs/dbraw/zinc/02/46/88/555024688.db2.gz AFQHMOOJMZYCEH-DFXXOVSGSA-N 1 0 514.622 5.043 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102858450 555089041 /nfs/dbraw/zinc/08/90/41/555089041.db2.gz DXJGYFXIUONNTJ-QMMFTLRZSA-N 1 0 558.675 5.355 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000102862600 555092514 /nfs/dbraw/zinc/09/25/14/555092514.db2.gz MQCOVEGLJKDFPT-WGGXKBPPSA-N 1 0 544.648 5.052 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCCC(C)C ZINC000102879293 555108507 /nfs/dbraw/zinc/10/85/07/555108507.db2.gz IPGDKDCXHZIEOB-YELMDPSYSA-N 1 0 564.723 5.597 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000102882948 555111384 /nfs/dbraw/zinc/11/13/84/555111384.db2.gz QNEPBZKDRPXMKR-ITIMGTMTSA-N 1 0 598.740 6.141 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000102894885 555133241 /nfs/dbraw/zinc/13/32/41/555133241.db2.gz TVJVWIZUIMBIGY-WGGXKBPPSA-N 1 0 512.650 5.681 50 30 KKEARO CCOC(=O)c1c(C)c(C(C)=O)sc1NC(=O)C(C(=S)Nc1ccc(F)cc1)[n+]1ccc(C(C)(C)C)cc1 ZINC000102924961 555149220 /nfs/dbraw/zinc/14/92/20/555149220.db2.gz ILSUGHOTBNWTGZ-UHFFFAOYSA-O 1 0 556.705 5.967 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102926958 555151635 /nfs/dbraw/zinc/15/16/35/555151635.db2.gz JWXKYQSGGBSRNZ-DFXXOVSGSA-N 1 0 567.513 6.644 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102927245 555152003 /nfs/dbraw/zinc/15/20/03/555152003.db2.gz QVMPHRYIRSRGQF-MIOXIQPJSA-N 1 0 526.677 5.855 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(O)c(OCC)c2)cc1C ZINC000102928135 555153224 /nfs/dbraw/zinc/15/32/24/555153224.db2.gz IVGQNBKUWRCEAL-UUALVTFQSA-N 1 0 524.658 5.042 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Br)cc1 ZINC000102930162 555156409 /nfs/dbraw/zinc/15/64/09/555156409.db2.gz IPEIFJGGJORQRN-CJJGVWJISA-N 1 0 549.465 5.320 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102930326 555156733 /nfs/dbraw/zinc/15/67/33/555156733.db2.gz OPGLNEIYZJWFGQ-ZORLYMSLSA-N 1 0 554.731 6.635 50 30 KKEARO CCCCCCCCCCCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)[C@@H](C)CC ZINC000102999542 555199213 /nfs/dbraw/zinc/19/92/13/555199213.db2.gz JRRUKYCSPLAZQJ-NDEPHWFRSA-N 1 0 537.837 7.371 50 30 KKEARO CCCCCCCCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)CC1 ZINC000102999887 555199776 /nfs/dbraw/zinc/19/97/76/555199776.db2.gz FYXGDAQPWFLZIW-JGCGQSQUSA-N 1 0 537.814 6.677 50 30 KKEARO CCCCCCCCCCCCNC(=O)c1cccc2oc3c(C)c(=O)c(N)c(C(=O)NCCC[NH+](C)C)c-3nc21 ZINC000103005141 555203234 /nfs/dbraw/zinc/20/32/34/555203234.db2.gz VNXKJMDTHYNLBY-UHFFFAOYSA-N 1 0 565.759 5.516 50 30 KKEARO CC(C)N(C[C@H]1C[N@H+](Cc2cccc(C(F)(F)F)c2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000103435300 555417706 /nfs/dbraw/zinc/41/77/06/555417706.db2.gz YHXNOUXVXYQOQJ-YIXXDRMTSA-N 1 0 566.561 7.630 50 30 KKEARO Cc1ccc(Nc2nc(C[N+](C)(CCCc3[nH]nc(N)c3C#N)Cc3csc(Nc4ccc(C)cc4)n3)cs2)cc1 ZINC000103793332 571361973 /nfs/dbraw/zinc/36/19/73/571361973.db2.gz GGFAQHNKAFLGOJ-UHFFFAOYSA-N 1 0 584.799 6.660 50 30 KKEARO Cc1ccc(/N=C2/c3ccccc3N(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1Br ZINC000104429941 571381035 /nfs/dbraw/zinc/38/10/35/571381035.db2.gz CDUZLRYRYGRRGH-LLZINOMRSA-N 1 0 579.542 6.590 50 30 KKEARO CCCCCCCCCCOC(=O)Cn1c(C)[n+](CC(=O)OCCCCCCCCCC)c2ccccc21 ZINC000107066207 571419655 /nfs/dbraw/zinc/41/96/55/571419655.db2.gz SLYFLTPAGWCZLN-UHFFFAOYSA-N 1 0 529.786 7.605 50 30 KKEARO COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(NC(C)=O)nc3=O)C[C@@H]2OP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000150352404 571462447 /nfs/dbraw/zinc/46/24/47/571462447.db2.gz YFUQEQDYBKCNTE-CMFYRTQUSA-N 1 0 785.879 7.485 50 30 KKEARO CCOc1ccc(/C=C\C(=O)c2c(-c3ccccc3)nc3n(CC[NH+]4CCCCC4)c4ccccc4n32)cc1 ZINC000334163288 572154414 /nfs/dbraw/zinc/15/44/14/572154414.db2.gz NNJPQCGASAPRQX-JZJYNLBNSA-N 1 0 518.661 6.737 50 30 KKEARO O=C(N1CC[N@@H+]2CCC[C@@H]2C1)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000229919009 572169734 /nfs/dbraw/zinc/16/97/34/572169734.db2.gz UPARLCATMBKQTO-HDBBIHSSSA-N 1 0 604.257 5.166 50 30 KKEARO OC1(CC#CC[N@@+]2(Cc3ccccc3Cl)CC[C@H](c3ccccc3)C2)c2ccccc2-c2ccccc21 ZINC000245246174 572218800 /nfs/dbraw/zinc/21/88/00/572218800.db2.gz JQYUFEUVWGYAJH-HGGZLQRRSA-N 1 0 505.081 7.154 50 30 KKEARO CC(C)N(C[C@H]1C[N@H+](Cc2cccc(C(F)(F)F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000248033300 572252813 /nfs/dbraw/zinc/25/28/13/572252813.db2.gz YHXNOUXVXYQOQJ-KCWPFWIISA-N 1 0 566.561 7.630 50 30 KKEARO CCOc1cc(C=NN2CCN([C@@H]3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)ccc1OCC[NH+](C)C ZINC000252589685 572266451 /nfs/dbraw/zinc/26/64/51/572266451.db2.gz AMRCWBAVGJPADL-HHHXNRCGSA-N 1 0 565.183 6.079 50 30 KKEARO CCCCCCCCCCCC/[NH+]=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@H]3C=CC(=O)O3)CC[C@@]12O ZINC000253502173 572295321 /nfs/dbraw/zinc/29/53/21/572295321.db2.gz FQJYFXFWPUOPTA-SFOJCXOBSA-N 1 0 571.843 6.689 50 30 KKEARO CCCCCCCCCCCC/[NH+]=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@@H]3C=CC(=O)O3)CC[C@@]12O ZINC000253502170 572295340 /nfs/dbraw/zinc/29/53/40/572295340.db2.gz FQJYFXFWPUOPTA-QOUDEALWSA-N 1 0 571.843 6.689 50 30 KKEARO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253504053 572296354 /nfs/dbraw/zinc/29/63/54/572296354.db2.gz ACCZPKBWXZLDOB-WGMQKKNTSA-N 1 0 613.887 6.491 50 30 KKEARO C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H](C1=CCOC1=O)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000253618980 572301629 /nfs/dbraw/zinc/30/16/29/572301629.db2.gz BZPMCZCWAYLWMN-QJKFGVMCSA-N 1 0 591.789 6.067 50 30 KKEARO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@@]6(C)[C@H]5CC[C@@]14C)[N+](C)(C)CC3)OCO2 ZINC000254291483 572302256 /nfs/dbraw/zinc/30/22/56/572302256.db2.gz CDHUCXPFLWLMDT-LPXXDQEESA-N 1 0 550.760 5.997 50 30 KKEARO C=CCn1c(=O)/c(=C/C=C2\C=CN(CC)c3ccccc32)s/c1=C\c1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CC ZINC000100202961 1069729862 /nfs/dbraw/zinc/72/98/62/1069729862.db2.gz BAFXUZNYSUCUTI-WVEMUAJHSA-N 1 0 600.833 6.845 50 30 KKEARO CC(C)(C)c1ccc(C(=O)C(C(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[n+]2ccc(C(C)(C)C)cc2)cc1 ZINC000102997844 1069851465 /nfs/dbraw/zinc/85/14/65/1069851465.db2.gz JRDFURABZBDKKB-UHFFFAOYSA-O 1 0 594.823 5.641 50 30 KKEARO C(=C1CCc2c1[s+]c(-c1cccs1)cc2-c1cccs1)C1=C2SC(c3cccs3)=CC(c3cccs3)=C2CC1 ZINC000685944612 1070944459 /nfs/dbraw/zinc/94/44/59/1070944459.db2.gz PXYOMZYYZSADIN-UHFFFAOYSA-N 1 0 611.949 10.931 50 30 KKEARO C=CCOc1ccc(C(O)=C2[C@H](C(=O)c3ccccn3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292094 1070955918 /nfs/dbraw/zinc/95/59/18/1070955918.db2.gz VMAJAJGGLRIGEJ-KCQQKVKYSA-N 1 0 553.618 5.628 50 30 KKEARO CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C[NH+]3CCCCC3)c2O)c(O)c(C[NH+]2CCCCC2)c1 ZINC000102319923 1071307507 /nfs/dbraw/zinc/30/75/07/1071307507.db2.gz QWZFCHMBYWXSLV-RUMICSQKSA-N 1 0 628.946 8.514 50 30 KKEARO CC(=Nn1c(-c2ccc(C3CCCCC3)cc2)csc1=NCCc1ccccc1)c1ccc(-n2ccnc2)cc1 ZINC000886017607 1071315899 /nfs/dbraw/zinc/31/58/99/1071315899.db2.gz JOANCTWOHDPOCE-UHFFFAOYSA-N 1 0 545.756 7.866 50 30 KKEARO CNc1ncnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@H](OP(OCCC#N)[NH+](C(C)C)C(C)C)[C@@H]1F ZINC000150657925 1072906561 /nfs/dbraw/zinc/90/65/61/1072906561.db2.gz KEVCXRYRCXPTTF-ONYVSMNJSA-N 1 0 785.858 7.791 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000008695323 553121388 /nfs/dbraw/zinc/12/13/88/553121388.db2.gz FGOQOEUVGCZIQW-SANMLTNESA-N 1 0 585.539 6.106 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OCC(C)C ZINC000008817510 553152846 /nfs/dbraw/zinc/15/28/46/553152846.db2.gz KHYUVAJXGNXLBB-HSZRJFAPSA-N 1 0 505.442 5.477 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)ccc1OCc1ccccc1 ZINC000008904285 553183469 /nfs/dbraw/zinc/18/34/69/553183469.db2.gz PCJNAVOPEDOKRW-MHZLTWQESA-N 1 0 502.586 5.243 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000008905453 553183696 /nfs/dbraw/zinc/18/36/96/553183696.db2.gz WRTOHGKFCKWTSI-AYWGPLOBSA-N 1 0 515.448 5.001 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000009041987 553202437 /nfs/dbraw/zinc/20/24/37/553202437.db2.gz KATBLFBQKURWFP-NDEPHWFRSA-N 1 0 520.714 6.392 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OCC)c(OC)c2)cc1C ZINC000009173517 553215911 /nfs/dbraw/zinc/21/59/11/553215911.db2.gz MPMXGXXNXOAOJA-MUUNZHRXSA-N 1 0 538.685 5.501 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(Cl)cc2)cc1Cl ZINC000009184966 553217060 /nfs/dbraw/zinc/21/70/60/553217060.db2.gz MINWKBFIEMUYFY-AYWGPLOBSA-N 1 0 505.442 5.546 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009233365 553224393 /nfs/dbraw/zinc/22/43/93/553224393.db2.gz TYQOHJHRBWWCCE-TXTDGAROSA-N 1 0 520.714 6.091 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009270910 553230571 /nfs/dbraw/zinc/23/05/71/553230571.db2.gz HYOQMWCBCQECSE-HHHXNRCGSA-N 1 0 529.593 5.012 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Br)cc2)cc1Cl ZINC000009302015 553236230 /nfs/dbraw/zinc/23/62/30/553236230.db2.gz IUTJXWSQDSZZBB-NRFANRHFSA-N 1 0 521.839 5.031 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009312699 553240425 /nfs/dbraw/zinc/24/04/25/553240425.db2.gz CTPRRNKUOMKQCR-HGZLRSGXSA-N 1 0 504.671 5.461 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1 ZINC000009334106 553243079 /nfs/dbraw/zinc/24/30/79/553243079.db2.gz NHYWXYVMEDJRET-HHHXNRCGSA-N 1 0 529.593 5.012 50 30 KKEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000012659540 553411494 /nfs/dbraw/zinc/41/14/94/553411494.db2.gz NAISDVHSXBZVDO-VDBQBWJKSA-N 1 0 515.694 5.162 50 30 biogenic KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(O)c1 ZINC000013552891 553470953 /nfs/dbraw/zinc/47/09/53/553470953.db2.gz XAIGWPSSHGMZQA-NDEPHWFRSA-N 1 0 514.622 5.200 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OCCC)cc2)cc1 ZINC000016729930 553576031 /nfs/dbraw/zinc/57/60/31/553576031.db2.gz QPYUOOMWNAJKQE-MUUNZHRXSA-N 1 0 522.686 5.965 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OCCC)cc2)cc1 ZINC000016729915 553576128 /nfs/dbraw/zinc/57/61/28/553576128.db2.gz XOMWEPMBSZTNJH-HHHXNRCGSA-N 1 0 508.659 5.574 50 30 KKEARO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000016734033 553578257 /nfs/dbraw/zinc/57/82/57/553578257.db2.gz MHCXUWHWPGYULV-PIIWDFAUSA-N 1 0 512.606 5.332 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(OCCC)c1 ZINC000016736880 553579057 /nfs/dbraw/zinc/57/90/57/553579057.db2.gz JZRKRYZBBRFOBC-HHHXNRCGSA-N 1 0 510.675 6.247 50 30 KKEARO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000070687825 553607655 /nfs/dbraw/zinc/60/76/55/553607655.db2.gz XYVTWDNTBKSHPD-GFCMWKPXSA-N 1 0 536.663 5.199 50 30 biogenic KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020219754 553615430 /nfs/dbraw/zinc/61/54/30/553615430.db2.gz JXRSTEMPNMUOIW-HHHXNRCGSA-N 1 0 508.659 5.573 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020219753 553615480 /nfs/dbraw/zinc/61/54/80/553615480.db2.gz JXRSTEMPNMUOIW-MHZLTWQESA-N 1 0 508.659 5.573 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020228370 553616409 /nfs/dbraw/zinc/61/64/09/553616409.db2.gz ANRMHFRNHJIBQU-GDLZYMKVSA-N 1 0 528.649 5.503 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(O)cc1 ZINC000020229651 553616787 /nfs/dbraw/zinc/61/67/87/553616787.db2.gz XNBBQQNHRLTXCI-MUUNZHRXSA-N 1 0 514.622 5.200 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000020230006 553617088 /nfs/dbraw/zinc/61/70/88/553617088.db2.gz IALRLIFEVOLVPA-MUUNZHRXSA-N 1 0 533.068 6.148 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1F ZINC000020231017 553617447 /nfs/dbraw/zinc/61/74/47/553617447.db2.gz JUDIKNDVMDOQDB-NDEPHWFRSA-N 1 0 516.613 5.633 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 ZINC000020266816 553630317 /nfs/dbraw/zinc/63/03/17/553630317.db2.gz NGDOGQKMAPRWSX-PZGXJGMVSA-N 1 0 534.697 5.745 50 30 KKEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020266175 553630399 /nfs/dbraw/zinc/63/03/99/553630399.db2.gz UCHYIQQJUKRXSY-MHZLTWQESA-N 1 0 508.659 5.573 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Br)c1 ZINC000020291594 553635391 /nfs/dbraw/zinc/63/53/91/553635391.db2.gz QQVCZULLFIZNTB-MZNJEOGPSA-N 1 0 527.459 5.083 50 30 KKEARO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020324721 553638502 /nfs/dbraw/zinc/63/85/02/553638502.db2.gz SZSFSZKBCVEDTH-LYZGTLIUSA-N 1 0 520.670 5.499 50 30 KKEARO CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020324715 553638542 /nfs/dbraw/zinc/63/85/42/553638542.db2.gz SZSFSZKBCVEDTH-PIKZIKFNSA-N 1 0 520.670 5.499 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000020325005 553638814 /nfs/dbraw/zinc/63/88/14/553638814.db2.gz UCGZOXBXFICVOI-WTYVLRPYSA-N 1 0 536.669 5.118 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020331389 553639434 /nfs/dbraw/zinc/63/94/34/553639434.db2.gz ZFUGTDJDYHDYJZ-DCFHFQCYSA-N 1 0 504.671 5.618 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(F)cc1 ZINC000020394558 553645387 /nfs/dbraw/zinc/64/53/87/553645387.db2.gz JIVATQVYRMMPCL-MHZLTWQESA-N 1 0 502.586 5.325 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000020057125 553671079 /nfs/dbraw/zinc/67/10/79/553671079.db2.gz SUMTVFBJLNSVMG-NDEPHWFRSA-N 1 0 514.622 5.716 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020065763 553675675 /nfs/dbraw/zinc/67/56/75/553675675.db2.gz AAXBXHZDSPFUNY-NDEPHWFRSA-N 1 0 520.714 6.247 50 30 KKEARO CCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020102018 553687362 /nfs/dbraw/zinc/68/73/62/553687362.db2.gz WUGMJCKVGRCALP-SANMLTNESA-N 1 0 519.649 5.492 50 30 KKEARO C=CC[N@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000085893497 553690379 /nfs/dbraw/zinc/69/03/79/553690379.db2.gz SOOCNOSNEVGYEV-OUDZLNJNSA-N 1 0 537.741 6.202 50 30 biogenic KKEARO CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000096021448 553717115 /nfs/dbraw/zinc/71/71/15/553717115.db2.gz DWAFVWXWNGJLQT-UHFFFAOYSA-N 1 0 557.742 6.938 50 30 KKEARO CCc1ccc(/N=C2/c3ccccc3N(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000022942411 553768386 /nfs/dbraw/zinc/76/83/86/553768386.db2.gz GWYGXYRGDMJFQI-JCUPVDEDSA-N 1 0 514.673 6.081 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000024080629 553788374 /nfs/dbraw/zinc/78/83/74/553788374.db2.gz NCSDADLZUZEZET-XMMPIXPASA-N 1 0 529.475 5.466 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000024080905 553788751 /nfs/dbraw/zinc/78/87/51/553788751.db2.gz CVOYOGGXAPMWNE-HHHXNRCGSA-N 1 0 506.687 6.001 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000024081201 553788754 /nfs/dbraw/zinc/78/87/54/553788754.db2.gz ZUYITJWKAKQKCU-GDLZYMKVSA-N 1 0 528.649 6.106 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000024334106 553790567 /nfs/dbraw/zinc/79/05/67/553790567.db2.gz RRJMXPFBWBFDDW-MHZLTWQESA-N 1 0 500.595 5.326 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000025181089 553805014 /nfs/dbraw/zinc/80/50/14/553805014.db2.gz MAUBOQSPRSHYIF-RUZDIDTESA-N 1 0 517.497 6.864 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 ZINC000025181512 553805271 /nfs/dbraw/zinc/80/52/71/553805271.db2.gz NFZUVGWKCIQCTQ-HHHXNRCGSA-N 1 0 508.659 5.574 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000025181193 553805286 /nfs/dbraw/zinc/80/52/86/553805286.db2.gz SFCHIXPHEUXUSM-MUUNZHRXSA-N 1 0 522.686 5.883 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000025181630 553805531 /nfs/dbraw/zinc/80/55/31/553805531.db2.gz BBCRVBCHQCHANI-NDEPHWFRSA-N 1 0 538.685 5.670 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OCC)cc1 ZINC000025181647 553805535 /nfs/dbraw/zinc/80/55/35/553805535.db2.gz VYKYLJRMHKTBDU-NDEPHWFRSA-N 1 0 522.686 5.965 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000025183031 553805869 /nfs/dbraw/zinc/80/58/69/553805869.db2.gz NKTDMOHADUITNW-VWLOTQADSA-N 1 0 501.042 6.350 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000097951589 553809943 /nfs/dbraw/zinc/80/99/43/553809943.db2.gz CFSOZMPAPLQMLT-PMERELPUSA-N 1 0 542.676 6.496 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1 ZINC000097951634 553810250 /nfs/dbraw/zinc/81/02/50/553810250.db2.gz JISQAUMSNSVPNM-SSEXGKCCSA-N 1 0 540.704 6.402 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C ZINC000097951654 553810645 /nfs/dbraw/zinc/81/06/45/553810645.db2.gz SDAHOZCDVXVMJW-PMERELPUSA-N 1 0 542.676 6.352 50 30 KKEARO CCCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000097952033 553812785 /nfs/dbraw/zinc/81/27/85/553812785.db2.gz HOOOLUXTPUTKRW-MUUNZHRXSA-N 1 0 546.719 5.845 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccc(Cl)c(Cl)c3)cc2)c1 ZINC000097952305 553814768 /nfs/dbraw/zinc/81/47/68/553814768.db2.gz FCNGBLQCLBBTDG-AREMUKBSSA-N 1 0 539.459 6.021 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000097954035 553820955 /nfs/dbraw/zinc/82/09/55/553820955.db2.gz PSQLVCJZVIULCP-SMSORMJASA-N 1 0 540.660 5.509 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000097954037 553820983 /nfs/dbraw/zinc/82/09/83/553820983.db2.gz PSQLVCJZVIULCP-YKGWIAGDSA-N 1 0 540.660 5.509 50 30 KKEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097955594 553831533 /nfs/dbraw/zinc/83/15/33/553831533.db2.gz OATDYXIBWQJPMA-ONOMSOESSA-N 1 0 548.680 5.284 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000097955659 553832395 /nfs/dbraw/zinc/83/23/95/553832395.db2.gz RCUJZJVTECOIJK-CHJDUVSTSA-N 1 0 540.660 6.113 50 30 KKEARO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@H](c1ccccc1)[NH+]1CCCCC1 ZINC000032624551 553870509 /nfs/dbraw/zinc/87/05/09/553870509.db2.gz NPQGZSQNYFSZOI-MUUNZHRXSA-N 1 0 513.041 7.085 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OCc1ccccc1 ZINC000097966796 553910317 /nfs/dbraw/zinc/91/03/17/553910317.db2.gz CKMXFYUKODHSII-MHZLTWQESA-N 1 0 553.486 6.411 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000097966779 553910322 /nfs/dbraw/zinc/91/03/22/553910322.db2.gz DSLQPSVZQXDPCA-PMERELPUSA-N 1 0 558.675 5.511 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000097966778 553910356 /nfs/dbraw/zinc/91/03/56/553910356.db2.gz DSLQPSVZQXDPCA-SSEXGKCCSA-N 1 0 558.675 5.511 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000097966814 553910700 /nfs/dbraw/zinc/91/07/00/553910700.db2.gz OTLAWWYCMISDMG-LGGPFLRQSA-N 1 0 550.696 5.508 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000097966871 553911166 /nfs/dbraw/zinc/91/11/66/553911166.db2.gz ATFYGAYHRBZQQA-NDEPHWFRSA-N 1 0 543.620 5.402 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Br)c2)ccc1OCc1ccccc1 ZINC000097967141 553914437 /nfs/dbraw/zinc/91/44/37/553914437.db2.gz XLVLIFCDRNNMHA-HHHXNRCGSA-N 1 0 563.492 5.867 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000097967169 553914696 /nfs/dbraw/zinc/91/46/96/553914696.db2.gz NOFYXFBKCKRHOM-HHHXNRCGSA-N 1 0 553.486 6.411 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000097967743 553922822 /nfs/dbraw/zinc/92/28/22/553922822.db2.gz WIRRWOKNRXENDW-JGCGQSQUSA-N 1 0 600.712 5.746 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000097969078 553936567 /nfs/dbraw/zinc/93/65/67/553936567.db2.gz OLMRGPQZZKKAIJ-UUWRZZSWSA-N 1 0 590.720 7.286 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000097969430 553940781 /nfs/dbraw/zinc/94/07/81/553940781.db2.gz ZKSIFRDGMSHPRD-PMERELPUSA-N 1 0 542.676 5.893 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000097969522 553941919 /nfs/dbraw/zinc/94/19/19/553941919.db2.gz PDYGNIITUIKPGV-WJOKGBTCSA-N 1 0 572.702 5.901 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Br)cc1 ZINC000097969541 553942157 /nfs/dbraw/zinc/94/21/57/553942157.db2.gz NFOFENVBBACMQG-VWLOTQADSA-N 1 0 543.502 5.712 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097970224 553951138 /nfs/dbraw/zinc/95/11/38/553951138.db2.gz QADXRWYDHWDJIC-GDLZYMKVSA-N 1 0 566.695 5.346 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000033436096 553960502 /nfs/dbraw/zinc/96/05/02/553960502.db2.gz OEBIGDIHWQTJIK-AREMUKBSSA-N 1 0 531.524 7.172 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000097971028 553960611 /nfs/dbraw/zinc/96/06/11/553960611.db2.gz YXUGHIYQJISXMF-NDEPHWFRSA-N 1 0 567.513 6.801 50 30 KKEARO CCOc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1OCC ZINC000097999707 554045389 /nfs/dbraw/zinc/04/53/89/554045389.db2.gz BYLPBGJSTLSQPW-YTTGMZPUSA-N 1 0 654.815 6.305 50 30 KKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)c1Cc1ccccc1Cl ZINC000098000303 554049848 /nfs/dbraw/zinc/04/98/48/554049848.db2.gz PQBJFCDCHZFUOK-UHFFFAOYSA-N 1 0 570.524 6.766 50 30 KKEARO COc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000035939917 554101769 /nfs/dbraw/zinc/10/17/69/554101769.db2.gz MSSADAXNOLJCJI-LJAQVGFWSA-N 1 0 574.674 5.130 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1OC ZINC000098046143 554136154 /nfs/dbraw/zinc/13/61/54/554136154.db2.gz PJNMQCYVEGDTBF-HHHXNRCGSA-N 1 0 543.104 6.228 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000098046381 554138261 /nfs/dbraw/zinc/13/82/61/554138261.db2.gz WAYGONYCHIUNJS-LJAQVGFWSA-N 1 0 552.712 5.973 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(C)cc3)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000098047758 554155831 /nfs/dbraw/zinc/15/58/31/554155831.db2.gz NPDDPMBCFXGUHV-YTTGMZPUSA-N 1 0 568.758 7.182 50 30 KKEARO COc1ccc(CCN=C(Nc2ccccc2)S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000100062846 554199257 /nfs/dbraw/zinc/19/92/57/554199257.db2.gz RYBMUGQHSWXDQW-QHCPKHFHSA-N 1 0 538.467 5.343 50 30 KKEARO CCCCCCCCC(CCCCCCCC)C/[NH+]=c1\cc2oc3cc(N(CC)CC)ccc3nc-2c2ccccc21 ZINC000100298303 554289436 /nfs/dbraw/zinc/28/94/36/554289436.db2.gz ICVAQSQRYBGWQH-IGIMMJHKSA-N 1 0 569.878 10.950 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Br)cc1 ZINC000053307140 554334614 /nfs/dbraw/zinc/33/46/14/554334614.db2.gz ITBGOPCBUUUPPR-AREMUKBSSA-N 1 0 549.465 5.476 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Br)c1 ZINC000059090986 554374396 /nfs/dbraw/zinc/37/43/96/554374396.db2.gz SYXKPZCOPUIERN-SANMLTNESA-N 1 0 541.530 6.628 50 30 KKEARO CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)Cn1c2ccccc2sc1=O ZINC000100697818 554451065 /nfs/dbraw/zinc/45/10/65/554451065.db2.gz XEABHGZMSOTORP-UHFFFAOYSA-N 1 0 517.888 9.919 50 30 KKEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000101297461 554712496 /nfs/dbraw/zinc/71/24/96/554712496.db2.gz MJCYBSMFQWUOLZ-WGGXKBPPSA-N 1 0 526.633 5.122 50 30 KKEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000101310315 554717624 /nfs/dbraw/zinc/71/76/24/554717624.db2.gz IYUWLPIWOPJNDQ-YJMWBXFMSA-N 1 0 548.680 5.127 50 30 KKEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000101310320 554717633 /nfs/dbraw/zinc/71/76/33/554717633.db2.gz IYUWLPIWOPJNDQ-VTVSLZSGSA-N 1 0 548.680 5.127 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Br)cc1 ZINC000102168853 554890564 /nfs/dbraw/zinc/89/05/64/554890564.db2.gz QPYTWUZWLBURIH-NXLSWJSLSA-N 1 0 529.475 5.166 50 30 KKEARO N#C[C@@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000102176797 554892520 /nfs/dbraw/zinc/89/25/20/554892520.db2.gz ULVADSDUHSBICF-GDLZYMKVSA-N 1 0 552.682 5.465 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102489203 554938807 /nfs/dbraw/zinc/93/88/07/554938807.db2.gz GKPOCIVHTMBXHD-QMMFTLRZSA-N 1 0 558.675 5.355 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000102497119 554941080 /nfs/dbraw/zinc/94/10/80/554941080.db2.gz HYMXCTWQPDHVMC-TXTDGAROSA-N 1 0 538.685 5.201 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102518248 554949027 /nfs/dbraw/zinc/94/90/27/554949027.db2.gz IWTASJNLLDFNIK-DFXXOVSGSA-N 1 0 567.513 6.644 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000102536133 554955688 /nfs/dbraw/zinc/95/56/88/554955688.db2.gz RPLYWORLYARGHG-YVFJIHQOSA-N 1 0 554.687 5.743 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000102551339 554961932 /nfs/dbraw/zinc/96/19/32/554961932.db2.gz TZBFTJNGROORMA-TXTDGAROSA-N 1 0 536.669 5.180 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000102646618 554992833 /nfs/dbraw/zinc/99/28/33/554992833.db2.gz GXMXJFICELSBSX-YELMDPSYSA-N 1 0 564.723 5.741 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCCC(C)C ZINC000102656184 554999114 /nfs/dbraw/zinc/99/91/14/554999114.db2.gz QZLJJNYFFKRSNZ-WGGXKBPPSA-N 1 0 566.695 5.045 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(F)cc1 ZINC000102693918 555009194 /nfs/dbraw/zinc/00/91/94/555009194.db2.gz NINHXDKFWHLAJU-TXTDGAROSA-N 1 0 516.613 5.477 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102697407 555011952 /nfs/dbraw/zinc/01/19/52/555011952.db2.gz WUMRYPWAFNNUHR-TXTDGAROSA-N 1 0 533.068 5.991 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000102702928 555013350 /nfs/dbraw/zinc/01/33/50/555013350.db2.gz HPVUYUKPCLGYLB-NPJIAGGLSA-N 1 0 543.502 5.700 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccc(Br)c2)cc1C ZINC000102861449 555091538 /nfs/dbraw/zinc/09/15/38/555091538.db2.gz RXLCZQNPPOIHKP-NPJIAGGLSA-N 1 0 543.502 5.700 50 30 KKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102874219 555104354 /nfs/dbraw/zinc/10/43/54/555104354.db2.gz IVRXSFSCEVLVFC-QMMFTLRZSA-N 1 0 526.677 5.900 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCc1ccccc1 ZINC000102887556 555119602 /nfs/dbraw/zinc/11/96/02/555119602.db2.gz MUPNEXMLSDCSTK-GYBOJBDRSA-N 1 0 570.686 5.361 50 30 KKEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000102891770 555127791 /nfs/dbraw/zinc/12/77/91/555127791.db2.gz HMIWYYSJCAGKNK-CJJGVWJISA-N 1 0 505.014 5.292 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Br)c2)ccc1OCc1ccccc1 ZINC000102926470 555150921 /nfs/dbraw/zinc/15/09/21/555150921.db2.gz SZVODDYMAZPMIZ-CJJGVWJISA-N 1 0 549.465 5.320 50 30 KKEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000102927846 555152643 /nfs/dbraw/zinc/15/26/43/555152643.db2.gz SAKSRYGNRWYQOQ-UUALVTFQSA-N 1 0 500.595 5.169 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102927853 555152657 /nfs/dbraw/zinc/15/26/57/555152657.db2.gz KIJCFVMQMWDDQQ-TXTDGAROSA-N 1 0 543.620 5.246 50 30 KKEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000102927844 555152699 /nfs/dbraw/zinc/15/26/99/555152699.db2.gz SAKSRYGNRWYQOQ-ONQGDUAMSA-N 1 0 500.595 5.169 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OCC)cc2)cc1C ZINC000102930522 555157345 /nfs/dbraw/zinc/15/73/45/555157345.db2.gz BLOKKMKNHISNHE-UUALVTFQSA-N 1 0 508.659 5.336 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102930905 555157964 /nfs/dbraw/zinc/15/79/64/555157964.db2.gz QVCNREHNDZGBBM-SZYGQJGOSA-N 1 0 562.666 6.350 50 30 KKEARO CN(CCS(=O)(=O)OCC(F)(F)F)c1ccc(/C=C2\CCC(C(=S)Nc3ccccc3)=C2[NH+]2CCCCC2)cc1 ZINC000102943182 555170744 /nfs/dbraw/zinc/17/07/44/555170744.db2.gz ICDXPAMJYRLLQL-BSYVCWPDSA-N 1 0 593.737 6.388 50 30 KKEARO CCCCCCCCC(=O)N(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CC[NH+](C(C)C)CC1)CC(C)C ZINC000102995822 555195170 /nfs/dbraw/zinc/19/51/70/555195170.db2.gz VRPVFINSQRHOEZ-UHFFFAOYSA-N 1 0 541.800 6.839 50 30 KKEARO CCCCCCCCCC(=O)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)C1CC1 ZINC000102997571 555197018 /nfs/dbraw/zinc/19/70/18/555197018.db2.gz UDFCKYRYNUDOOI-UHFFFAOYSA-N 1 0 511.730 6.093 50 30 KKEARO CCCCCCCCCCCC(=O)N1CCN(c2nc(C[N@H+](CC)Cc3ccccc3)cc(=O)[nH]2)CC1 ZINC000103127170 555295319 /nfs/dbraw/zinc/29/53/19/555295319.db2.gz BQQONAXUDOWJPH-UHFFFAOYSA-N 1 0 509.739 5.362 50 30 KKEARO Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(CC(=O)Nc3ccccc3Cl)CC[C@H]1N2C(=O)c1ccccc1Cl ZINC000239338884 562881247 /nfs/dbraw/zinc/88/12/47/562881247.db2.gz LJKFYGXKWRCRGW-IBTMYGFHSA-O 1 0 509.457 5.903 50 30 KKEARO Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(CC(=O)c3ccc(Cl)cc3Cl)CC[C@H]1N2C(=O)c1ccc(F)cc1 ZINC000245263609 562881555 /nfs/dbraw/zinc/88/15/55/562881555.db2.gz AZYVKUFRFDZGKF-HZNDVDBESA-N 1 0 512.432 6.287 50 30 KKEARO Cc1ccc2c(c1)[C@@H]1C[N@+](C)(CC(=O)c3ccc(Cl)cc3Cl)CC[C@H]1N2C(=O)c1ccc(F)cc1 ZINC000245263610 562881567 /nfs/dbraw/zinc/88/15/67/562881567.db2.gz AZYVKUFRFDZGKF-IBTIJVNASA-N 1 0 512.432 6.287 50 30 KKEARO COc1ccc([C@H]2C/C(=N/CCc3ccc(OC)c(OC)c3)[C@](C)(O)C[N@@H+]2CCc2ccc(OC)c(OC)c2)cc1 ZINC000111092222 571431978 /nfs/dbraw/zinc/43/19/78/571431978.db2.gz ISFHCXVPJVRMQY-BWZFVGCASA-N 1 0 562.707 5.154 50 30 KKEARO CCOC(=O)c1c2cc(Oc3nccc(Nc4ccc(OC)cc4)c3C#N)ccc2n(-c2ccc(Br)cc2)c1C[NH+](CC)CC ZINC000150471922 571509832 /nfs/dbraw/zinc/50/98/32/571509832.db2.gz MPVZLZFXSCBRHM-UHFFFAOYSA-N 1 0 668.592 8.223 50 30 KKEARO CN(C1=[NH+]/C(=N/Cc2ccccc2)C2(CCCCC2)N1C)C1(C(=S)NCc2ccccc2)CCCCC1 ZINC000169615949 571553510 /nfs/dbraw/zinc/55/35/10/571553510.db2.gz IXIDHODPTSRWJN-QVAGMWBUSA-N 1 0 515.771 6.341 50 30 KKEARO CC[NH+](CC)CCn1c2ccccc2n2c(C(=O)/C=C\c3ccc(F)cc3)c(-c3ccc(Cl)cc3)nc12 ZINC000334163352 572154286 /nfs/dbraw/zinc/15/42/86/572154286.db2.gz PYMDGGZHDWBCPI-WQRHYEAKSA-N 1 0 515.032 6.986 50 30 KKEARO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CC(=O)c2ccc(Cl)cc2)cc1OC ZINC000245225943 572203091 /nfs/dbraw/zinc/20/30/91/572203091.db2.gz AUAAOODRGZRAIL-QXNWPYRLSA-N 1 0 511.038 5.544 50 30 KKEARO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(c4ccc(Cl)c(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000247819117 572245692 /nfs/dbraw/zinc/24/56/92/572245692.db2.gz FQVKUEBUIQEIRS-RTXLYREFSA-N 1 0 554.046 5.228 50 30 KKEARO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)[N@@H+](C)C[C@@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253504048 572296377 /nfs/dbraw/zinc/29/63/77/572296377.db2.gz ACCZPKBWXZLDOB-BXBKVFPJSA-N 1 0 613.887 6.491 50 30 KKEARO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)[N@@H+](C)C[C@@H]5C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253504061 572296397 /nfs/dbraw/zinc/29/63/97/572296397.db2.gz ACCZPKBWXZLDOB-XYEUNPBLSA-N 1 0 613.887 6.491 50 30 KKEARO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253506352 572297355 /nfs/dbraw/zinc/29/73/55/572297355.db2.gz SWIPWMRPXBNGGV-LXCQMJIHSA-N 1 0 643.913 6.499 50 30 KKEARO COc1ccc([C@]2(CCNC(=O)CON=C3C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000253533332 572299341 /nfs/dbraw/zinc/29/93/41/572299341.db2.gz HYHFNIUSIBDVRR-ACWDHZPRSA-N 1 0 619.891 6.496 50 30 KKEARO C=CCOc1ccc(C(O)=C2[C@@H](C(=O)c3ccccn3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292106 1070955695 /nfs/dbraw/zinc/95/56/95/1070955695.db2.gz VMAJAJGGLRIGEJ-CXNUKBDRSA-N 1 0 553.618 5.628 50 30 KKEARO CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](C[N+](C)(C)C)OC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc21 ZINC001501015219 1072920638 /nfs/dbraw/zinc/92/06/38/1072920638.db2.gz DTKFNXTYJHMTOP-DLRORBIYSA-N 1 0 674.904 8.302 50 30 KKEARO CCC[C@H]1CO[C@@](Cn2c[n+](CC(=O)c3ccc(Cl)cc3Cl)cn2)(c2ccc(Cl)cc2Cl)O1 ZINC000001823508 551709380 /nfs/dbraw/zinc/70/93/80/551709380.db2.gz YHNQOTAYEIHJIW-GAJHUEQPSA-N 1 0 530.259 5.736 50 30 KKEARO Cc1n(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2[n+]1CC(=O)c1ccc(-c2ccccc2)cc1 ZINC000003130461 552292173 /nfs/dbraw/zinc/29/21/73/552292173.db2.gz IPYHKHYIEQCXLG-UHFFFAOYSA-N 1 0 521.640 7.337 50 30 KKEARO O=C(C[n+]1ccc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000003191899 552302371 /nfs/dbraw/zinc/30/23/71/552302371.db2.gz WFGXMNUFHJVEKH-UHFFFAOYSA-O 1 0 557.508 6.252 50 30 KKEARO Cc1c(CCOC(=O)[C@]23C[C@H]4C[C@](C)(C[C@@](C)(C2)[C@H]4C)C3)sc[n+]1CC(=O)c1ccc(Br)cc1 ZINC000003209240 552304983 /nfs/dbraw/zinc/30/49/83/552304983.db2.gz KWMFMJBGVYRWPF-DLTZEPNRSA-N 1 0 545.563 6.318 50 30 KKEARO CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C#N)c3)C3CC[NH+](CCC4CCCC4)CC3)cc21 ZINC000003933534 552422825 /nfs/dbraw/zinc/42/28/25/552422825.db2.gz DSEJCLDJIFTPPH-FMIVXFBMSA-N 1 0 510.682 5.558 50 30 in-vitro KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000008383614 552987098 /nfs/dbraw/zinc/98/70/98/552987098.db2.gz JNPOEWHETXFYER-UVDDSOTQSA-N 1 0 570.686 5.518 50 30 KKEARO CC(C)OP(=O)(OC(C)C)[C@H](C(C)C)N(C)C(=[NH2+])NC1=NC(C(F)(F)F)(C(F)(F)F)N=C(C(C(F)(F)F)C(F)(F)F)O1 ZINC000008445378 553054265 /nfs/dbraw/zinc/05/42/65/553054265.db2.gz IZJWLHBRJGIBGU-CYBMUJFWSA-N 1 0 661.425 6.605 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000008695326 553121398 /nfs/dbraw/zinc/12/13/98/553121398.db2.gz HURQPPIJCUFJLJ-HHHXNRCGSA-N 1 0 587.555 6.424 50 30 KKEARO COc1cccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000008738097 553130643 /nfs/dbraw/zinc/13/06/43/553130643.db2.gz AZVWCUBXCFLDEC-NDEPHWFRSA-N 1 0 514.622 5.113 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(Cl)cc3)cc2)c1 ZINC000008738440 553130716 /nfs/dbraw/zinc/13/07/16/553130716.db2.gz CXQBUGAFUQKEPR-HHHXNRCGSA-N 1 0 519.041 5.757 50 30 KKEARO COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)C[NH2+]CCc3c[nH]c4ccc(OC)cc34)c3ccccc23)cc1 ZINC000008757883 553137045 /nfs/dbraw/zinc/13/70/45/553137045.db2.gz WBWBHSRDAFPYAV-SXAZAVRTSA-N 1 0 523.633 5.229 50 30 KKEARO O=C(/C=C/c1cn(C[C@@H](O)C[NH2+]CCc2c[nH]c3ccccc23)c2ccccc12)c1ccc(Br)cc1 ZINC000008770129 553140664 /nfs/dbraw/zinc/14/06/64/553140664.db2.gz HPJPAZZWXYVWKE-MYILAFDMSA-N 1 0 542.477 5.974 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000008816827 553152037 /nfs/dbraw/zinc/15/20/37/553152037.db2.gz KQEIQBAZGKNQKI-HSZRJFAPSA-N 1 0 515.448 5.076 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000008817171 553152533 /nfs/dbraw/zinc/15/25/33/553152533.db2.gz FXQQXRWDYWWCFY-MHZLTWQESA-N 1 0 506.687 6.001 50 30 KKEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1 ZINC000008817227 553152563 /nfs/dbraw/zinc/15/25/63/553152563.db2.gz QRFGWJVPPAWHIN-AREMUKBSSA-N 1 0 500.643 5.008 50 30 KKEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000008996335 553197191 /nfs/dbraw/zinc/19/71/91/553197191.db2.gz IYNKPAUQZKNDSZ-GDLZYMKVSA-N 1 0 526.633 5.279 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccc(C(C)(C)C)cc3)cc2)c1 ZINC000008996948 553197514 /nfs/dbraw/zinc/19/75/14/553197514.db2.gz MRUNBSZOORKYJQ-GDLZYMKVSA-N 1 0 526.677 6.011 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(N(C)C)cc3)cc2)c1 ZINC000008997036 553197769 /nfs/dbraw/zinc/19/77/69/553197769.db2.gz ZVLBHWAKDGRWJF-LJAQVGFWSA-N 1 0 527.665 5.170 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000009041765 553202444 /nfs/dbraw/zinc/20/24/44/553202444.db2.gz SKEUQOUNZHIONP-RUZDIDTESA-N 1 0 509.603 5.002 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000009041761 553202484 /nfs/dbraw/zinc/20/24/84/553202484.db2.gz SKEUQOUNZHIONP-VWLOTQADSA-N 1 0 509.603 5.002 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009044138 553203080 /nfs/dbraw/zinc/20/30/80/553203080.db2.gz ZLZAIYJOXRPUJD-NPJIAGGLSA-N 1 0 515.050 5.291 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000009044743 553203370 /nfs/dbraw/zinc/20/33/70/553203370.db2.gz QWMACSNRFOZTCR-VWLOTQADSA-N 1 0 509.603 5.002 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009046430 553203834 /nfs/dbraw/zinc/20/38/34/553203834.db2.gz OLSUTOYIAOHYLL-MHZLTWQESA-N 1 0 508.659 5.573 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000009046585 553203964 /nfs/dbraw/zinc/20/39/64/553203964.db2.gz IYMYGFNIMJQROD-ONQGDUAMSA-N 1 0 524.658 5.036 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000009123735 553212624 /nfs/dbraw/zinc/21/26/24/553212624.db2.gz OMYTVXQYRZJJJG-CZNAVJSXSA-N 1 0 527.105 6.190 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009232521 553223813 /nfs/dbraw/zinc/22/38/13/553223813.db2.gz OGJVQMBJJSQDLE-ONQGDUAMSA-N 1 0 508.659 5.192 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009232516 553223850 /nfs/dbraw/zinc/22/38/50/553223850.db2.gz OGJVQMBJJSQDLE-UUALVTFQSA-N 1 0 508.659 5.192 50 30 KKEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000009244347 553227310 /nfs/dbraw/zinc/22/73/10/553227310.db2.gz HQIZFPRSQUOYNJ-HSZRJFAPSA-N 1 0 505.442 5.558 50 30 KKEARO Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Br)cc1 ZINC000009270704 553230585 /nfs/dbraw/zinc/23/05/85/553230585.db2.gz NEOJXYKRCCDMCR-QHCPKHFHSA-N 1 0 515.448 5.075 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009273202 553232180 /nfs/dbraw/zinc/23/21/80/553232180.db2.gz IUBSRQSDOBMVOM-IUKMQXEJSA-N 1 0 513.078 5.800 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009312697 553240436 /nfs/dbraw/zinc/24/04/36/553240436.db2.gz CTPRRNKUOMKQCR-PMABHTPKSA-N 1 0 504.671 5.461 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 ZINC000009312480 553240453 /nfs/dbraw/zinc/24/04/53/553240453.db2.gz XHYDSTCFOPPTQR-WMRKGWLDSA-N 1 0 520.670 5.198 50 30 KKEARO COc1cccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009313062 553240888 /nfs/dbraw/zinc/24/08/88/553240888.db2.gz IURHMKDFFVVRDN-NDEPHWFRSA-N 1 0 514.622 5.113 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1 ZINC000009340008 553243827 /nfs/dbraw/zinc/24/38/27/553243827.db2.gz NHYWXYVMEDJRET-MHZLTWQESA-N 1 0 529.593 5.012 50 30 KKEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009460749 553266968 /nfs/dbraw/zinc/26/69/68/553266968.db2.gz ITCKMDHIOCYARI-HSZRJFAPSA-N 1 0 505.442 5.558 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccccc3F)cc2)c1 ZINC000013569755 553473612 /nfs/dbraw/zinc/47/36/12/553473612.db2.gz HBLYFDGMWVSUCY-MHZLTWQESA-N 1 0 502.586 5.243 50 30 KKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccc(OC)c(C)c2OC)CC1 ZINC000015003796 553525122 /nfs/dbraw/zinc/52/51/22/553525122.db2.gz JFTAAARHTSCRPZ-UHFFFAOYSA-N 1 0 513.107 6.115 50 30 KKEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1F ZINC000016729149 553575560 /nfs/dbraw/zinc/57/55/60/553575560.db2.gz JYKCOCNPIIVTJD-SANMLTNESA-N 1 0 504.558 5.157 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000016731030 553576958 /nfs/dbraw/zinc/57/69/58/553576958.db2.gz UCHKLSNXAITQSU-NDEPHWFRSA-N 1 0 522.686 5.965 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000020130902 553591448 /nfs/dbraw/zinc/59/14/48/553591448.db2.gz IXRHDEMGWQUJKR-MUUNZHRXSA-N 1 0 514.622 5.716 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2cccc(OC)c2)cc1Cl ZINC000020133534 553592248 /nfs/dbraw/zinc/59/22/48/553592248.db2.gz ARGZWLPXKQNMRP-DEOSSOPVSA-N 1 0 501.023 5.058 50 30 KKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1CCC(C)C ZINC000020149991 553594993 /nfs/dbraw/zinc/59/49/93/553594993.db2.gz CBCOZRKJHMWMTK-UHFFFAOYSA-N 1 0 527.716 7.168 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2cccc(OC)c2OC)cc1Cl ZINC000020150091 553594996 /nfs/dbraw/zinc/59/49/96/553594996.db2.gz IOCBAJVFIJXEKT-XMMPIXPASA-N 1 0 531.049 5.066 50 30 KKEARO COc1cccc(OCC[NH+]2CCN(c3c(CCC(C)C)c(C)c(C#N)c4nc5ccccc5n43)CC2)c1 ZINC000020150210 553595264 /nfs/dbraw/zinc/59/52/64/553595264.db2.gz AJIZCCYVXNLDAK-UHFFFAOYSA-N 1 0 511.670 5.466 50 30 KKEARO C[C@@H]1CC[C@H]2[C@H](C[NH+]3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000070680912 553604587 /nfs/dbraw/zinc/60/45/87/553604587.db2.gz JVOACOFERVOSGC-QOQRTWARSA-N 1 0 515.694 5.160 50 30 biogenic KKEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000070687690 553607244 /nfs/dbraw/zinc/60/72/44/553607244.db2.gz HRHAUIBJENZANL-GEAVRQQRSA-N 1 0 535.128 5.572 50 30 biogenic KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000020230382 553617128 /nfs/dbraw/zinc/61/71/28/553617128.db2.gz FLYYBJCUFLZPNQ-PMERELPUSA-N 1 0 526.677 6.227 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000020230386 553617136 /nfs/dbraw/zinc/61/71/36/553617136.db2.gz FLYYBJCUFLZPNQ-SSEXGKCCSA-N 1 0 526.677 6.227 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020265521 553630105 /nfs/dbraw/zinc/63/01/05/553630105.db2.gz QZEOSOAVXFHAAY-RUZDIDTESA-N 1 0 513.078 5.956 50 30 KKEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020266179 553630374 /nfs/dbraw/zinc/63/03/74/553630374.db2.gz UCHYIQQJUKRXSY-HHHXNRCGSA-N 1 0 508.659 5.573 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000020290276 553635023 /nfs/dbraw/zinc/63/50/23/553635023.db2.gz XNBYBBZLBZLBOC-NGOKVRLYSA-N 1 0 536.669 5.118 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(C)cc3)cc2)[C@@H]1c1ccc(O)cc1 ZINC000019938372 553637751 /nfs/dbraw/zinc/63/77/51/553637751.db2.gz KXLIWWOPGWSEOP-LJAQVGFWSA-N 1 0 528.649 5.590 50 30 KKEARO CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020324701 553638547 /nfs/dbraw/zinc/63/85/47/553638547.db2.gz SZSFSZKBCVEDTH-KMRXNPHXSA-N 1 0 520.670 5.499 50 30 KKEARO CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020330227 553639383 /nfs/dbraw/zinc/63/93/83/553639383.db2.gz WKNKLHZJDCXWRT-MNNSJKJDSA-N 1 0 534.697 5.889 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000020394534 553645254 /nfs/dbraw/zinc/64/52/54/553645254.db2.gz VLGGALVVOCOREY-NGOKVRLYSA-N 1 0 536.669 5.118 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)ccc1OC(C)C ZINC000020029353 553664096 /nfs/dbraw/zinc/66/40/96/553664096.db2.gz CLJQLOIEYOWRCG-GDLZYMKVSA-N 1 0 528.649 6.105 50 30 KKEARO N#Cc1c2c(c(N3CC[NH+]([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)n3c4ccccc4nc13)CCC2 ZINC000020057833 553671432 /nfs/dbraw/zinc/67/14/32/553671432.db2.gz VHYDLMBFYLSAKH-SSEXGKCCSA-N 1 0 518.064 6.413 50 30 KKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12 ZINC000020609742 553678372 /nfs/dbraw/zinc/67/83/72/553678372.db2.gz IETVWEAXJASMJR-QNLYJVETSA-N 1 0 519.129 6.361 50 30 biogenic KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000024080679 553788407 /nfs/dbraw/zinc/78/84/07/553788407.db2.gz DOGWBUSRLPSMBW-LJAQVGFWSA-N 1 0 528.649 6.106 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000024081105 553788756 /nfs/dbraw/zinc/78/87/56/553788756.db2.gz BRLLFGKJWZKNMW-MHZLTWQESA-N 1 0 504.671 5.777 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000024080988 553788793 /nfs/dbraw/zinc/78/87/93/553788793.db2.gz WTNBJSOZIKWUKK-LJAQVGFWSA-N 1 0 528.649 6.106 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000025180994 553805052 /nfs/dbraw/zinc/80/50/52/553805052.db2.gz DWJFHPODGRRESN-NDEPHWFRSA-N 1 0 504.715 6.855 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000025181502 553805261 /nfs/dbraw/zinc/80/52/61/553805261.db2.gz NFZUVGWKCIQCTQ-MHZLTWQESA-N 1 0 508.659 5.574 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000025181843 553805552 /nfs/dbraw/zinc/80/55/52/553805552.db2.gz VFEKLUDYGDIBCI-SANMLTNESA-N 1 0 524.633 5.483 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000025181573 553805558 /nfs/dbraw/zinc/80/55/58/553805558.db2.gz SKDHHWVQGUMTKB-LJAQVGFWSA-N 1 0 520.714 6.689 50 30 KKEARO Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)cc1 ZINC000097954899 553826428 /nfs/dbraw/zinc/82/64/28/553826428.db2.gz KIFAJURSPAHBIH-UHFFFAOYSA-N 1 0 550.106 6.421 50 30 KKEARO COc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000097966932 553911878 /nfs/dbraw/zinc/91/18/78/553911878.db2.gz YTYTUWTXAFFOTO-LJAQVGFWSA-N 1 0 574.674 5.130 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Br)cc1 ZINC000097966924 553911927 /nfs/dbraw/zinc/91/19/27/553911927.db2.gz MHESWYYNMGQGCU-HHHXNRCGSA-N 1 0 563.492 5.867 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCCC(C)C ZINC000097967762 553922826 /nfs/dbraw/zinc/92/28/26/553922826.db2.gz GHIHHQINBWGUKF-ONOMSOESSA-N 1 0 550.696 5.364 50 30 KKEARO CCOC(=O)c1c2c(sc1NC(=O)CSc1nc3c(c(-c4cccs4)c1C#N)C[N@H+](C)CC3)CCCC2 ZINC000033353778 553927063 /nfs/dbraw/zinc/92/70/63/553927063.db2.gz GLBIRVVZGXTCIJ-UHFFFAOYSA-N 1 0 552.747 5.517 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Br)cc1 ZINC000097969023 553935911 /nfs/dbraw/zinc/93/59/11/553935911.db2.gz UXGOVXUKIIZJHL-MUUNZHRXSA-N 1 0 577.519 6.257 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000097969081 553936512 /nfs/dbraw/zinc/93/65/12/553936512.db2.gz LZDVFOFVWURADC-CHJDUVSTSA-N 1 0 564.723 5.754 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000097969429 553940794 /nfs/dbraw/zinc/94/07/94/553940794.db2.gz ZKSIFRDGMSHPRD-SSEXGKCCSA-N 1 0 542.676 5.893 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000097969899 553946277 /nfs/dbraw/zinc/94/62/77/553946277.db2.gz SQENIDDDYHXZSL-PMERELPUSA-N 1 0 556.659 5.347 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000097970935 553959485 /nfs/dbraw/zinc/95/94/85/553959485.db2.gz VEEBWDPLQTUWSE-UDNBHOFDSA-N 1 0 584.713 5.908 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000097971008 553960302 /nfs/dbraw/zinc/96/03/02/553960302.db2.gz CRQAANBNMAUONN-WJOKGBTCSA-N 1 0 554.731 6.792 50 30 KKEARO COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](OC)[C@@H]2OP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000097973665 553968468 /nfs/dbraw/zinc/96/84/68/553968468.db2.gz WNWUMIPFLOKTEZ-UAQIPLLRSA-N 1 0 801.878 6.801 50 30 KKEARO CCOc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1OCC ZINC000097999708 554045364 /nfs/dbraw/zinc/04/53/64/554045364.db2.gz BYLPBGJSTLSQPW-JGCGQSQUSA-N 1 0 654.815 6.305 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000098046144 554136168 /nfs/dbraw/zinc/13/61/68/554136168.db2.gz PJNMQCYVEGDTBF-MHZLTWQESA-N 1 0 543.104 6.228 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1O ZINC000098046405 554138621 /nfs/dbraw/zinc/13/86/21/554138621.db2.gz DHLCLQYPLFVYAT-HKBQPEDESA-N 1 0 572.702 5.989 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000098046394 554138678 /nfs/dbraw/zinc/13/86/78/554138678.db2.gz CKTOUZCOAWPEEG-WJOKGBTCSA-N 1 0 556.703 6.968 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(C)cc3)cc2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000098046434 554138946 /nfs/dbraw/zinc/13/89/46/554138946.db2.gz BOAZLTRSFFCWIH-DIPNUNPCSA-N 1 0 648.800 7.472 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Br)cc2)cc1Cl ZINC000098047692 554154482 /nfs/dbraw/zinc/15/44/82/554154482.db2.gz UKCOVRSVGCBAJO-QFIPXVFZSA-N 1 0 535.866 5.421 50 30 KKEARO C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)[N@H+]3C)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000100013500 554181045 /nfs/dbraw/zinc/18/10/45/554181045.db2.gz STZYTFJPGGDRJD-NHUWBDDWSA-N 1 0 517.776 5.251 50 30 fda KKEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC ZINC000036301887 554211963 /nfs/dbraw/zinc/21/19/63/554211963.db2.gz AZVMHFPGFGBOLN-HSZRJFAPSA-N 1 0 500.039 5.411 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(Br)cc1 ZINC000053291436 554331978 /nfs/dbraw/zinc/33/19/78/554331978.db2.gz BRMDQHPXIGWMEZ-HSZRJFAPSA-N 1 0 541.442 5.514 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(Br)cc1 ZINC000053307142 554334831 /nfs/dbraw/zinc/33/48/31/554334831.db2.gz ITBGOPCBUUUPPR-SANMLTNESA-N 1 0 549.465 5.476 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000100736998 554461132 /nfs/dbraw/zinc/46/11/32/554461132.db2.gz ZQAAXDLLOHXGDX-SSEXGKCCSA-N 1 0 540.660 6.272 50 30 KKEARO CCCCCCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100884272 554508176 /nfs/dbraw/zinc/50/81/76/554508176.db2.gz OUVHVQXKMKBSMB-XTCLZLMSSA-N 1 0 575.804 5.578 50 30 KKEARO Cc1ccc(/N=C2/c3ccccc3N(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1Cl ZINC000101051084 554568678 /nfs/dbraw/zinc/56/86/78/554568678.db2.gz IKMLUDLWYVZIFJ-LLZINOMRSA-N 1 0 535.091 6.481 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000101338223 554734823 /nfs/dbraw/zinc/73/48/23/554734823.db2.gz OEFXPVLVIYXNEQ-BHVANESWSA-N 1 0 634.773 7.163 50 30 KKEARO COc1ccc([C@@H]2C/C(=N/CCc3ccc(OC)c(OC)c3)[C@@](C)(O)C[N@@H+]2CCc2ccc(OC)c(OC)c2)cc1 ZINC000101392368 554755949 /nfs/dbraw/zinc/75/59/49/554755949.db2.gz ISFHCXVPJVRMQY-MBJPJXRYSA-N 1 0 562.707 5.154 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)ccc1OCC(C)C ZINC000102175230 554891962 /nfs/dbraw/zinc/89/19/62/554891962.db2.gz CYIYAOCDOFKHNY-ONQGDUAMSA-N 1 0 506.687 5.701 50 30 KKEARO N#C[C@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000102176792 554892495 /nfs/dbraw/zinc/89/24/95/554892495.db2.gz ULVADSDUHSBICF-LJAQVGFWSA-N 1 0 552.682 5.465 50 30 KKEARO CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000102409679 554923027 /nfs/dbraw/zinc/92/30/27/554923027.db2.gz UMDHSRFLKJGIQI-UHFFFAOYSA-N 1 0 569.797 8.482 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000102488560 554938838 /nfs/dbraw/zinc/93/88/38/554938838.db2.gz RCMVUFYOELLUKK-QOISPNJLSA-N 1 0 564.723 5.741 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102500671 554942878 /nfs/dbraw/zinc/94/28/78/554942878.db2.gz GZXUFWSRNIJOSB-RWTZSVALSA-N 1 0 590.720 7.130 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2Cl)ccc1OCc1ccccc1 ZINC000102535164 554955299 /nfs/dbraw/zinc/95/52/99/554955299.db2.gz UYFLOITXMIDYSW-UUALVTFQSA-N 1 0 553.486 6.254 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000102542654 554958194 /nfs/dbraw/zinc/95/81/94/554958194.db2.gz ZMGKTKZJBNOEIR-WGGXKBPPSA-N 1 0 512.650 5.646 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccc(Cl)c3)cc2)c1 ZINC000102690591 555008140 /nfs/dbraw/zinc/00/81/40/555008140.db2.gz FJTBBTNRKFZTHO-ONQGDUAMSA-N 1 0 519.041 5.601 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(F)cc3)cc2)c1 ZINC000102713441 555017651 /nfs/dbraw/zinc/01/76/51/555017651.db2.gz ZYYGSVVNZPPEMD-UUALVTFQSA-N 1 0 502.586 5.087 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1F ZINC000102715559 555018592 /nfs/dbraw/zinc/01/85/92/555018592.db2.gz PBMWPXRUNITLFM-TXTDGAROSA-N 1 0 516.613 5.477 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102863072 555092921 /nfs/dbraw/zinc/09/29/21/555092921.db2.gz SREFVLCPULPRIF-DFXXOVSGSA-N 1 0 543.620 5.246 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)ccc1OCc1ccccc1 ZINC000102866474 555095761 /nfs/dbraw/zinc/09/57/61/555095761.db2.gz IRFXXINMGHTIPN-YQYJTONYSA-N 1 0 618.730 6.510 50 30 KKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102874217 555104388 /nfs/dbraw/zinc/10/43/88/555104388.db2.gz IVRXSFSCEVLVFC-VEZPTTSMSA-N 1 0 526.677 5.900 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Br)cc1 ZINC000102879340 555108655 /nfs/dbraw/zinc/10/86/55/555108655.db2.gz YGXWQFCKUZHIMJ-AYWGPLOBSA-N 1 0 511.416 5.349 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCCC(C)C ZINC000102893706 555131334 /nfs/dbraw/zinc/13/13/34/555131334.db2.gz VQIZUEVWBAPZDP-MXGWOCHPSA-N 1 0 578.750 5.987 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCCC(C)C ZINC000102893708 555131379 /nfs/dbraw/zinc/13/13/79/555131379.db2.gz VQIZUEVWBAPZDP-OHIHJGSSSA-N 1 0 578.750 5.987 50 30 KKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102933421 555160569 /nfs/dbraw/zinc/16/05/69/555160569.db2.gz UGGQCHUUFZWWNH-WGGXKBPPSA-N 1 0 512.650 5.510 50 30 KKEARO Cc1ccc(N2C(=O)c3ccccc3C(=CNc3sc4c(c3C#N)CC(C)(C)[NH2+]C4(C)C)C2=O)cc1C ZINC000103003963 555202348 /nfs/dbraw/zinc/20/23/48/555202348.db2.gz QUNXWTGLTRWYPV-JLPGSUDCSA-N 1 0 510.663 6.036 50 30 KKEARO O=C(COc1c(F)c(F)c(F)c(F)c1F)Nc1ccc2[nH]cc(CC[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1 ZINC000103246777 555343575 /nfs/dbraw/zinc/34/35/75/555343575.db2.gz HJXRCNJUIYKYRS-UHFFFAOYSA-N 1 0 612.521 6.264 50 30 KKEARO C[C@@H](Cc1ccccc1)n1n[o+]c(N=C([O-])Nc2ccc(Br)cc2Br)c1Br ZINC000136224773 571449217 /nfs/dbraw/zinc/44/92/17/571449217.db2.gz ZHZKJGOLLYYBKZ-NSHDSACASA-O 1 0 560.064 5.711 50 30 KKEARO O=C(OCC(F)(F)F)c1ccc(C[NH+]2CCC(C(O)(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000136997725 571449887 /nfs/dbraw/zinc/44/98/87/571449887.db2.gz CIPSFAVLHKASEX-UHFFFAOYSA-N 1 0 619.524 7.591 50 30 KKEARO COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)C(C)C)nc3=O)C[C@@H]2OP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000150353434 571462785 /nfs/dbraw/zinc/46/27/85/571462785.db2.gz TXZRTLKYXTXDQF-PBRWWWDFSA-N 1 0 799.906 7.812 50 30 KKEARO CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C(C)C)CC2)c1CN(CC(C)C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000150453440 571503554 /nfs/dbraw/zinc/50/35/54/571503554.db2.gz WYQAGYYXESGMSJ-UHFFFAOYSA-N 1 0 641.676 7.440 50 30 KKEARO CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C#N)c1nc3ccccc3nc1N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)CCCC2 ZINC000150476896 571511019 /nfs/dbraw/zinc/51/10/19/571511019.db2.gz FLPDOWVDTMXPFT-LJAQVGFWSA-N 1 0 670.839 6.904 50 30 KKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CC[C@@H](c5ccc(F)cc5)[C@H](COc5ccc6c(c5)OCO6)C4)[C@H]3C[C@@H]12 ZINC000217459162 571601622 /nfs/dbraw/zinc/60/16/22/571601622.db2.gz PFHSYTOKTREZFF-DNENDTCVSA-N 1 0 561.694 6.353 50 30 biogenic KKEARO N#CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN21 ZINC000230009509 572178499 /nfs/dbraw/zinc/17/84/99/572178499.db2.gz GNFYDEMOWDFGEM-XWSGIVAFSA-N 1 0 595.611 5.299 50 30 KKEARO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CC(=O)c2ccc(Cl)cc2)cc1OC ZINC000245225942 572203014 /nfs/dbraw/zinc/20/30/14/572203014.db2.gz AUAAOODRGZRAIL-DLLPINGYSA-N 1 0 511.038 5.544 50 30 KKEARO CC(C)CN(C[C@H]1C[N@H+](Cc2ccccc2C(F)(F)F)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000248249732 572257099 /nfs/dbraw/zinc/25/70/99/572257099.db2.gz RUIYJHFRUHGXNR-SQHAQQRYSA-N 1 0 580.588 7.877 50 30 KKEARO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)[N@H+](C)C[C@@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253506349 572297329 /nfs/dbraw/zinc/29/73/29/572297329.db2.gz SWIPWMRPXBNGGV-HATDNFERSA-N 1 0 643.913 6.499 50 30 KKEARO C[C@@H]1C[C@](CCNC(=O)CON=C2C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@@H](C)C[N@@H+]1C ZINC000253533249 572299349 /nfs/dbraw/zinc/29/93/49/572299349.db2.gz DUWJWUDMHJCAJI-JTYWTGPQSA-N 1 0 589.865 6.487 50 30 KKEARO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)[N@H+](C)C[C@@H]5C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533859 572299669 /nfs/dbraw/zinc/29/96/69/572299669.db2.gz SWIPWMRPXBNGGV-LDLRCQPESA-N 1 0 643.913 6.499 50 30 KKEARO C/C=C1/C[N@+]2(CC(=O)c3c(C)n(C)c4ccc(OC)cc43)CC[C@]34c5ccccc5NC3=C(C=O)[C@H]1C[C@@H]42 ZINC000524729790 1069827617 /nfs/dbraw/zinc/82/76/17/1069827617.db2.gz JHXSOVKEUFUIFY-ZSVNOUQQSA-O 1 0 508.642 5.713 50 30 KKEARO COc1ccc([NH+]=C2/C(=C/C=C3\N(C)c4ccccc4C3(C)C)CCC/C2=C\C=C2/N(C)c3ccccc3C2(C)C)cc1 ZINC000685944261 1070939887 /nfs/dbraw/zinc/93/98/87/1070939887.db2.gz HPXUNJFQQLJWQO-LILXNICJSA-N 1 0 569.793 9.427 50 30 KKEARO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292031 1070955843 /nfs/dbraw/zinc/95/58/43/1070955843.db2.gz WQOUMRROBOJZLD-HATVSKDLSA-N 1 0 597.627 6.141 50 30 KKEARO C=C(C)Cn1c(CCN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nnc1SCc1ccccc1 ZINC000019368302 193882704 /nfs/dbraw/zinc/88/27/04/193882704.db2.gz FFINYQVDRRLOSY-UHFFFAOYSA-N 1 0 523.750 6.096 50 30 KKEARO C=CCn1c(=O)/c(=C/N(C(C)=O)c2ccccc2)s/c1=C\c1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CC ZINC000003143065 552295760 /nfs/dbraw/zinc/29/57/60/552295760.db2.gz FIMIQNBDYUQOQN-NFFVHWSESA-N 1 0 564.756 5.419 50 30 KKEARO O=C(Cn1cc[n+](CCCNP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)c1)c1cccs1 ZINC000003168548 552298590 /nfs/dbraw/zinc/29/85/90/552298590.db2.gz JYIQGEDDQMODSV-UHFFFAOYSA-N 1 0 516.583 6.005 50 30 KKEARO COc1ccccc1N(Cc1ccccc1)C1=N/C(=[N+](/Cc2ccccc2)c2ccccc2OC)c2ccccc21 ZINC000003186834 552301404 /nfs/dbraw/zinc/30/14/04/552301404.db2.gz CNSITPZKQIOLPO-UHFFFAOYSA-N 1 0 538.671 7.462 50 30 KKEARO C[NH+](C)CCOc1cccc(/C=N\N2CCN([C@H]3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)c1 ZINC000008386060 552991562 /nfs/dbraw/zinc/99/15/62/552991562.db2.gz JRWQSZYMLRVPHY-IPTVOOGLSA-N 1 0 521.130 5.681 50 30 KKEARO O=C(Oc1c(Br)cc(Br)cc1/C=N/c1ccc(N2CC[NH2+]CC2)cc1)c1ccccc1Br ZINC000008386370 552992021 /nfs/dbraw/zinc/99/20/21/552992021.db2.gz QOOYEEJJPWTJTC-WKULSOCRSA-N 1 0 622.155 6.354 50 30 KKEARO Cc1c(CCOC(=O)CC23CC4CC(CC(C4)C2)C3)sc[n+]1CC(=O)c1ccc(Br)cc1 ZINC000008680946 553112337 /nfs/dbraw/zinc/11/23/37/553112337.db2.gz NOLFVWIVGUIDAF-UHFFFAOYSA-N 1 0 517.509 5.682 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1 ZINC000008695279 553121172 /nfs/dbraw/zinc/12/11/72/553121172.db2.gz YZMNBJOTROBRSB-VWLOTQADSA-N 1 0 561.948 6.973 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000008695264 553121178 /nfs/dbraw/zinc/12/11/78/553121178.db2.gz VKRUTEVSWXEJHM-HHHXNRCGSA-N 1 0 543.104 6.315 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000008818036 553153377 /nfs/dbraw/zinc/15/33/77/553153377.db2.gz FXQQXRWDYWWCFY-HHHXNRCGSA-N 1 0 506.687 6.001 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Br)cc1 ZINC000008903215 553182740 /nfs/dbraw/zinc/18/27/40/553182740.db2.gz ZWJYMYLFFOQPLO-DEOSSOPVSA-N 1 0 529.475 5.322 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000008902294 553182783 /nfs/dbraw/zinc/18/27/83/553182783.db2.gz CTXZKNLSJGXQFU-IUKMQXEJSA-N 1 0 504.627 5.502 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(N(C)C)cc3)cc2)c1 ZINC000008997037 553197725 /nfs/dbraw/zinc/19/77/25/553197725.db2.gz ZVLBHWAKDGRWJF-GDLZYMKVSA-N 1 0 527.665 5.170 50 30 KKEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009007487 553198121 /nfs/dbraw/zinc/19/81/21/553198121.db2.gz UCTQQBCOJOPCAF-UUALVTFQSA-N 1 0 508.659 5.416 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C ZINC000009045207 553203354 /nfs/dbraw/zinc/20/33/54/553203354.db2.gz XLEHWOBBEISREA-LJAQVGFWSA-N 1 0 528.649 5.962 50 30 KKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009046319 553203785 /nfs/dbraw/zinc/20/37/85/553203785.db2.gz UPYTYYRQPGEMTG-QMMFTLRZSA-N 1 0 526.677 5.900 50 30 KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000009046584 553203978 /nfs/dbraw/zinc/20/39/78/553203978.db2.gz IYMYGFNIMJQROD-UUALVTFQSA-N 1 0 524.658 5.036 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009071733 553207132 /nfs/dbraw/zinc/20/71/32/553207132.db2.gz SXGZJCAGMVXKRU-LJAQVGFWSA-N 1 0 526.677 6.011 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000009243630 553226771 /nfs/dbraw/zinc/22/67/71/553226771.db2.gz XHEKQTBLFZMCSN-GDLZYMKVSA-N 1 0 512.650 5.837 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3cccc(Cl)c3)cc2)c1 ZINC000013549144 553469940 /nfs/dbraw/zinc/46/99/40/553469940.db2.gz IGZVFBCKQGUASJ-SANMLTNESA-N 1 0 505.014 5.367 50 30 KKEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000013562989 553471996 /nfs/dbraw/zinc/47/19/96/553471996.db2.gz XVWLRNGMHZZSKC-HHHXNRCGSA-N 1 0 500.595 5.326 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000016729927 553576057 /nfs/dbraw/zinc/57/60/57/553576057.db2.gz RKHNGRMALDRGSV-GDLZYMKVSA-N 1 0 536.713 6.355 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000016804835 553582664 /nfs/dbraw/zinc/58/26/64/553582664.db2.gz ARBOAZJMHZNDGR-GDLZYMKVSA-N 1 0 526.633 5.882 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Br)cc1 ZINC000020134915 553593184 /nfs/dbraw/zinc/59/31/84/553593184.db2.gz JBSYTDIHWZNYKC-QHCPKHFHSA-N 1 0 511.416 5.506 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000020150135 553594892 /nfs/dbraw/zinc/59/48/92/553594892.db2.gz HNSDRFKYBRLXIW-AREMUKBSSA-N 1 0 527.105 6.346 50 30 KKEARO N=C(NOC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000017545144 553597359 /nfs/dbraw/zinc/59/73/59/553597359.db2.gz FPPGEXBIYNLUEZ-UHFFFAOYSA-N 1 0 510.316 5.616 50 30 KKEARO CCCCCCCCCCCCNc1ccc2c(cc1=O)[C@@H]([NH2+]C)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000070669785 553598851 /nfs/dbraw/zinc/59/88/51/553598851.db2.gz UMUYWICNLZAHBC-SANMLTNESA-N 1 0 524.746 7.279 50 30 biogenic KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020219390 553615030 /nfs/dbraw/zinc/61/50/30/553615030.db2.gz IBUMXVOVWJIMLK-SANMLTNESA-N 1 0 504.627 5.875 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020219393 553615111 /nfs/dbraw/zinc/61/51/11/553615111.db2.gz RFKDNCWKKKWHEM-AREMUKBSSA-N 1 0 518.654 6.049 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020219467 553615165 /nfs/dbraw/zinc/61/51/65/553615165.db2.gz OEWRXUGUDZXAKF-MHZLTWQESA-N 1 0 508.659 5.571 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OCCOc2ccccc2C)cc1 ZINC000020219697 553615475 /nfs/dbraw/zinc/61/54/75/553615475.db2.gz YDTPSRSLBUMMPD-GDLZYMKVSA-N 1 0 528.649 5.373 50 30 KKEARO N#Cc1c2c(c(N3CC[NH+]([C@@H](c4ccccc4)c4ccccc4Cl)CC3)n3c4ccccc4nc13)CCC2 ZINC000019790531 553616392 /nfs/dbraw/zinc/61/63/92/553616392.db2.gz HTWLRSACBJZYOY-PMERELPUSA-N 1 0 518.064 6.413 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(O)cc1 ZINC000020229648 553616669 /nfs/dbraw/zinc/61/66/69/553616669.db2.gz XNBBQQNHRLTXCI-NDEPHWFRSA-N 1 0 514.622 5.200 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccs1 ZINC000020231196 553617515 /nfs/dbraw/zinc/61/75/15/553617515.db2.gz FRGMSUVGTRCGAW-SANMLTNESA-N 1 0 504.652 5.556 50 30 KKEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c(C#N)c(-c3ccsc3)c2C1 ZINC000019852702 553624146 /nfs/dbraw/zinc/62/41/46/553624146.db2.gz IOMXRXNKNDXXON-UHFFFAOYSA-N 1 0 505.694 5.212 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000020264214 553629728 /nfs/dbraw/zinc/62/97/28/553629728.db2.gz ZXHVSTNXLHPFOC-VWLOTQADSA-N 1 0 515.050 5.448 50 30 KKEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020265759 553630096 /nfs/dbraw/zinc/63/00/96/553630096.db2.gz SMOLTBRPNVHNNT-HHHXNRCGSA-N 1 0 506.643 5.349 50 30 KKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccc(OC)c(OCC)c2)CC1 ZINC000020271076 553630568 /nfs/dbraw/zinc/63/05/68/553630568.db2.gz HSAHFRRLTZCQLM-UHFFFAOYSA-N 1 0 513.107 6.197 50 30 KKEARO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020289324 553634311 /nfs/dbraw/zinc/63/43/11/553634311.db2.gz HHAMDAWXMWDMLY-MUUNZHRXSA-N 1 0 536.669 5.337 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000020308031 553635953 /nfs/dbraw/zinc/63/59/53/553635953.db2.gz QLEDBOHHCLIPTB-XMMPIXPASA-N 1 0 501.023 5.058 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000020308029 553636076 /nfs/dbraw/zinc/63/60/76/553636076.db2.gz QLEDBOHHCLIPTB-DEOSSOPVSA-N 1 0 501.023 5.058 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000019938453 553637838 /nfs/dbraw/zinc/63/78/38/553637838.db2.gz QRRWHQRIIGJUFJ-ONOMSOESSA-N 1 0 526.633 5.722 50 30 KKEARO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020323994 553638200 /nfs/dbraw/zinc/63/82/00/553638200.db2.gz HUFNZDCZPTYODW-CCLHPLFOSA-N 1 0 506.643 5.109 50 30 KKEARO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020324708 553638537 /nfs/dbraw/zinc/63/85/37/553638537.db2.gz SZSFSZKBCVEDTH-RBTNQOKQSA-N 1 0 520.670 5.499 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020331406 553639391 /nfs/dbraw/zinc/63/93/91/553639391.db2.gz ZFUGTDJDYHDYJZ-NFQMXDRXSA-N 1 0 504.671 5.618 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000020393716 553645268 /nfs/dbraw/zinc/64/52/68/553645268.db2.gz PZJKVNCLGUWPGI-HSZRJFAPSA-N 1 0 505.442 5.701 50 30 KKEARO N#Cc1c2nc3ccccc3n2c(N2CC[NH+](CCOc3cccc4ccccc43)CC2)c2c1CCCC2 ZINC000020462247 553656072 /nfs/dbraw/zinc/65/60/72/553656072.db2.gz IAGXTHBENTZKTH-UHFFFAOYSA-N 1 0 501.634 5.592 50 30 KKEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH+]3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)C(=O)O[C@@H]1C2 ZINC000082051579 553673554 /nfs/dbraw/zinc/67/35/54/553673554.db2.gz NAISDVHSXBZVDO-IIMSMHQOSA-N 1 0 515.694 5.162 50 30 biogenic KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1O ZINC000020081457 553680699 /nfs/dbraw/zinc/68/06/99/553680699.db2.gz VFBRRMSRZRNELH-MHZLTWQESA-N 1 0 524.658 5.054 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Cl)cc1 ZINC000020102975 553687655 /nfs/dbraw/zinc/68/76/55/553687655.db2.gz WXPDNEINFVUVKP-MUUNZHRXSA-N 1 0 533.068 6.148 50 30 KKEARO C=CC[N@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000085893502 553690583 /nfs/dbraw/zinc/69/05/83/553690583.db2.gz SOOCNOSNEVGYEV-YBLJPNGSSA-N 1 0 537.741 6.202 50 30 biogenic KKEARO C[NH+](C)CCCN(S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095742565 553712194 /nfs/dbraw/zinc/71/21/94/553712194.db2.gz BNXGSLAZRWDYEF-UHFFFAOYSA-N 1 0 654.495 6.093 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000024080617 553788426 /nfs/dbraw/zinc/78/84/26/553788426.db2.gz YPEFDTUNOPYXDO-HSZRJFAPSA-N 1 0 515.448 5.076 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000024081108 553788762 /nfs/dbraw/zinc/78/87/62/553788762.db2.gz BRLLFGKJWZKNMW-HHHXNRCGSA-N 1 0 504.671 5.777 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000024115951 553789084 /nfs/dbraw/zinc/78/90/84/553789084.db2.gz QNNDGHMSXOXADG-XMMPIXPASA-N 1 0 527.459 5.242 50 30 KKEARO COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)ccc1OCCC(C)C ZINC000024192994 553790038 /nfs/dbraw/zinc/79/00/38/553790038.db2.gz VJWAPKPOAGGQOC-AREMUKBSSA-N 1 0 506.599 5.006 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000025181178 553805278 /nfs/dbraw/zinc/80/52/78/553805278.db2.gz SMTPGMYKEAECDK-MUUNZHRXSA-N 1 0 522.686 5.883 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000025181160 553805312 /nfs/dbraw/zinc/80/53/12/553805312.db2.gz OGAXFVOMDCVZMN-GDLZYMKVSA-N 1 0 518.742 7.163 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccco1 ZINC000025181719 553805539 /nfs/dbraw/zinc/80/55/39/553805539.db2.gz UOZIITUCYMXBNB-QHCPKHFHSA-N 1 0 517.464 5.913 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C ZINC000097951653 553810505 /nfs/dbraw/zinc/81/05/05/553810505.db2.gz SDAHOZCDVXVMJW-SSEXGKCCSA-N 1 0 542.676 6.352 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000097952466 553816064 /nfs/dbraw/zinc/81/60/64/553816064.db2.gz QHFVXBMLQOYEHQ-LJAQVGFWSA-N 1 0 544.648 5.208 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000097952465 553816068 /nfs/dbraw/zinc/81/60/68/553816068.db2.gz QHFVXBMLQOYEHQ-GDLZYMKVSA-N 1 0 544.648 5.208 50 30 KKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000026770214 553820963 /nfs/dbraw/zinc/82/09/63/553820963.db2.gz IKDHFVNOEGIDPR-SSEXGKCCSA-N 1 0 526.677 6.138 50 30 KKEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097955593 553831492 /nfs/dbraw/zinc/83/14/92/553831492.db2.gz OATDYXIBWQJPMA-LGGPFLRQSA-N 1 0 548.680 5.284 50 30 KKEARO CC[NH+](CC)[C@@H](CNc1oc(-c2ccc(OCc3ccccc3Cl)cc2)nc1C#N)c1ccccc1 ZINC000032624486 553870513 /nfs/dbraw/zinc/87/05/13/553870513.db2.gz CWCAVSSJSUPOLO-MHZLTWQESA-N 1 0 501.030 6.941 50 30 KKEARO C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[N@@H+](C(C)C)C3)cc1 ZINC000097963429 553890256 /nfs/dbraw/zinc/89/02/56/553890256.db2.gz IWPZDRMPXUEIHN-UHFFFAOYSA-N 1 0 592.812 6.406 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000097966949 553912273 /nfs/dbraw/zinc/91/22/73/553912273.db2.gz AQSWVTXNAPCWGS-SSEXGKCCSA-N 1 0 558.675 5.511 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)ccc1OCc1ccccc1 ZINC000097967026 553913144 /nfs/dbraw/zinc/91/31/44/553913144.db2.gz HXQYBGIACPNNMD-MGBGTMOVSA-N 1 0 576.693 6.896 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000097967018 553913173 /nfs/dbraw/zinc/91/31/73/553913173.db2.gz ZJXVTXBFNRFXJP-SMSORMJASA-N 1 0 564.723 5.898 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccc(Br)c1 ZINC000097967052 553913500 /nfs/dbraw/zinc/91/35/00/553913500.db2.gz KZBZYCNYVIPBJF-MHZLTWQESA-N 1 0 563.492 5.867 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000097967168 553914804 /nfs/dbraw/zinc/91/48/04/553914804.db2.gz NOFYXFBKCKRHOM-MHZLTWQESA-N 1 0 553.486 6.411 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1O ZINC000097967229 553915302 /nfs/dbraw/zinc/91/53/02/553915302.db2.gz OEMNEIBEDHJJEO-SSEXGKCCSA-N 1 0 558.675 5.598 50 30 KKEARO C=CCn1c2cc(Cl)c(Cl)cc2[n+](CCCCCCCC)c1/C=C\C=C1\N(CC=C)c2cc(Cl)c(Cl)cc2N1CCCCCCCC ZINC000033353432 553925041 /nfs/dbraw/zinc/92/50/41/553925041.db2.gz QKRBCXTUXQPENF-UHFFFAOYSA-N 1 0 717.677 12.817 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000097968475 553932798 /nfs/dbraw/zinc/93/27/98/553932798.db2.gz SYLMTKYCZYZGCU-RUZDIDTESA-N 1 0 543.502 5.857 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000097969015 553935933 /nfs/dbraw/zinc/93/59/33/553935933.db2.gz RXHWHNDZUNTURO-KCWXNJEJSA-N 1 0 550.696 5.508 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000097971009 553960305 /nfs/dbraw/zinc/96/03/05/553960305.db2.gz CRQAANBNMAUONN-HKBQPEDESA-N 1 0 554.731 6.792 50 30 KKEARO COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)C[C@@H]2OP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000097973635 553968321 /nfs/dbraw/zinc/96/83/21/553968321.db2.gz MECWEBCHRKVTNV-RLWDVSNXSA-N 1 0 771.852 7.176 50 30 KKEARO COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2OP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000097974526 553968541 /nfs/dbraw/zinc/96/85/41/553968541.db2.gz UVUOJOLPNDCIHL-XKZJCBTISA-N 1 0 760.825 6.136 50 30 KKEARO C[NH+](C)[C@@H](CNc1oc(-c2ccc(OCc3ccccc3Cl)cc2)nc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000035671317 554062357 /nfs/dbraw/zinc/06/23/57/554062357.db2.gz JLVLDGYFPUHDJU-NDEPHWFRSA-N 1 0 529.084 7.458 50 30 KKEARO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@H](c1cccs1)[NH+]1CCCCC1 ZINC000035671622 554062534 /nfs/dbraw/zinc/06/25/34/554062534.db2.gz DVSJSWYUWIKLTP-RUZDIDTESA-N 1 0 519.070 7.146 50 30 KKEARO C=CCC[C@H](O)C[N@@H+](CCCC)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1 ZINC000035842633 554081329 /nfs/dbraw/zinc/08/13/29/554081329.db2.gz INVIRZAIWDXPGK-LJAQVGFWSA-N 1 0 517.758 6.466 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000098046387 554138329 /nfs/dbraw/zinc/13/83/29/554138329.db2.gz DKMRRZKQKIVIQL-HKBQPEDESA-N 1 0 556.703 6.365 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1 ZINC000098046378 554138372 /nfs/dbraw/zinc/13/83/72/554138372.db2.gz BISLBYNAFVUNGX-WJOKGBTCSA-N 1 0 580.766 6.609 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1 ZINC000098046391 554138381 /nfs/dbraw/zinc/13/83/81/554138381.db2.gz QAAHRXMMSKOFDE-PMERELPUSA-N 1 0 566.739 6.219 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000098046433 554139004 /nfs/dbraw/zinc/13/90/04/554139004.db2.gz MFYSAKDEXWZGGQ-DHUJRADRSA-N 1 0 604.747 7.155 50 30 KKEARO CCOC(=O)c1sc2c(c1NC(C)=O)CCC(/C=N\CCC[NH+](CC)CC)=C2Sc1ccccc1 ZINC000036024701 554140161 /nfs/dbraw/zinc/14/01/61/554140161.db2.gz FPGIQONSFILPMB-VEILYXNESA-N 1 0 513.729 6.136 50 30 KKEARO COc1cc2c(cc1OCCCN1CC[NH+](C)CC1)ncc(C#N)c2Nc1cc(Cl)c(OC)c(Cl)c1 ZINC000098209625 554177116 /nfs/dbraw/zinc/17/71/16/554177116.db2.gz YCLIWTLPTXAGPQ-UHFFFAOYSA-N 1 0 530.456 5.190 50 30 in-vitro KKEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc21 ZINC000100144917 554230324 /nfs/dbraw/zinc/23/03/24/554230324.db2.gz IQMKPBFOEWWDIQ-BZXROKRSSA-N 1 0 594.625 7.205 50 30 KKEARO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cc2ccccc2c2cc(Br)ccc21 ZINC000049763285 554325378 /nfs/dbraw/zinc/32/53/78/554325378.db2.gz BWNCHMAKZSGSMP-SSEXGKCCSA-N 1 0 512.576 9.032 50 30 KKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1Cc1ccccc1 ZINC000059641019 554416837 /nfs/dbraw/zinc/41/68/37/554416837.db2.gz XCWFZTLPZAUNTK-UHFFFAOYSA-N 1 0 547.706 7.170 50 30 KKEARO Cc1c(CCOC(=O)[C@]23C[C@H]4C[C@](C)(C[C@@](C)(C2)[C@@H]4C)C3)sc[n+]1CC(=O)c1ccc(Br)cc1 ZINC000101065211 554572916 /nfs/dbraw/zinc/57/29/16/554572916.db2.gz KWMFMJBGVYRWPF-SVLUSNICSA-N 1 0 545.563 6.318 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(C)cc3)cc2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000101338230 554734819 /nfs/dbraw/zinc/73/48/19/554734819.db2.gz LAJFFRWGGKNBDA-PSXMRANNSA-N 1 0 618.774 7.463 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000101338276 554734830 /nfs/dbraw/zinc/73/48/30/554734830.db2.gz YTQAIRKEJNIVOO-XIFFEERXSA-N 1 0 584.757 7.145 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(C)cc3)cc2)[C@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000101338253 554734861 /nfs/dbraw/zinc/73/48/61/554734861.db2.gz NLWRTPASGBQYIA-PGUFJCEWSA-N 1 0 628.810 7.318 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000101338267 554734866 /nfs/dbraw/zinc/73/48/66/554734866.db2.gz DTZINICMJCXXIZ-DHUJRADRSA-N 1 0 628.810 7.462 50 30 KKEARO C=CCn1cc(C(=O)NCCC[N@@H+](CCCC)Cc2ccccc2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000101417753 554766440 /nfs/dbraw/zinc/76/64/40/554766440.db2.gz TXJHGNHUIJUVFS-UHFFFAOYSA-N 1 0 592.806 5.174 50 30 KKEARO CC(C)CN(C[C@H]1C[N@H+](Cc2cccc(C(F)(F)F)c2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000102096937 554879766 /nfs/dbraw/zinc/87/97/66/554879766.db2.gz IUNKPUUJZYOVBE-UFHPHHKVSA-N 1 0 580.588 7.877 50 30 KKEARO CC[N+](CC)(CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1)CC(=O)Nc1ccc(SC(F)F)cc1 ZINC000102135249 554887760 /nfs/dbraw/zinc/88/77/60/554887760.db2.gz PGXSNOFDAYSWAX-UHFFFAOYSA-O 1 0 598.676 7.692 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102168883 554890665 /nfs/dbraw/zinc/89/06/65/554890665.db2.gz QCINIONBMLTQJK-ONQGDUAMSA-N 1 0 506.687 5.701 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OCC(C)C ZINC000102175160 554891664 /nfs/dbraw/zinc/89/16/64/554891664.db2.gz FDDYDUZWVLVULY-AYWGPLOBSA-N 1 0 505.442 5.320 50 30 KKEARO CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000102410192 554923361 /nfs/dbraw/zinc/92/33/61/554923361.db2.gz QAPNYHBINDYFKN-UHFFFAOYSA-N 1 0 567.781 8.463 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102539251 554956732 /nfs/dbraw/zinc/95/67/32/554956732.db2.gz PIGPILCLNHLEQL-CZNAVJSXSA-N 1 0 539.459 5.864 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000102562144 554968580 /nfs/dbraw/zinc/96/85/80/554968580.db2.gz FMMXLHWCHBLPOQ-KFLIVHAJSA-N 1 0 600.712 5.589 50 30 KKEARO O=C(CSc1nnc(-c2ccc[n+](CC(=O)Nc3cccc(Cl)c3Cl)c2)o1)Nc1cccc(Cl)c1Cl ZINC000102586438 554973218 /nfs/dbraw/zinc/97/32/18/554973218.db2.gz SDXHMGQWWYCDAA-UHFFFAOYSA-O 1 0 584.292 6.007 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000102642717 554991032 /nfs/dbraw/zinc/99/10/32/554991032.db2.gz GYGJZTOGWTYGRX-ZHJYXLETSA-N 1 0 550.696 5.351 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102697129 555011904 /nfs/dbraw/zinc/01/19/04/555011904.db2.gz VDCRYPIRFCOPKV-MIOXIQPJSA-N 1 0 528.649 5.346 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccc(C(C)(C)C)cc3)cc2)c1 ZINC000102700419 555012904 /nfs/dbraw/zinc/01/29/04/555012904.db2.gz NYPCHYYKOQRSJG-WGGXKBPPSA-N 1 0 526.677 5.855 50 30 KKEARO Cc1ccc(C[N@H+](CN2c3ccccc3/C(=N\NC(=S)Nc3ccc(C)cc3C)C2=O)C2CCCCC2)cc1 ZINC000102784351 555067213 /nfs/dbraw/zinc/06/72/13/555067213.db2.gz IPVJJZIMEDNFOL-VBMGMRCRSA-N 1 0 539.749 6.442 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102863073 555092925 /nfs/dbraw/zinc/09/29/25/555092925.db2.gz SREFVLCPULPRIF-TXTDGAROSA-N 1 0 543.620 5.246 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000102880624 555109599 /nfs/dbraw/zinc/10/95/99/555109599.db2.gz ADGCNDXXNJYEPB-YVFJIHQOSA-N 1 0 578.750 6.131 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102881220 555109792 /nfs/dbraw/zinc/10/97/92/555109792.db2.gz TXJVYEKXZXKWBV-TXTDGAROSA-N 1 0 520.714 6.091 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102882136 555110436 /nfs/dbraw/zinc/11/04/36/555110436.db2.gz WKUIIWODISIDBP-VEZPTTSMSA-N 1 0 588.701 5.363 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000102888992 555122957 /nfs/dbraw/zinc/12/29/57/555122957.db2.gz HFCPKNHJNHXJKS-AHPONGEQSA-N 1 0 586.685 5.199 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000102930373 555156996 /nfs/dbraw/zinc/15/69/96/555156996.db2.gz DTPSIPVUOZKTLF-QOISPNJLSA-N 1 0 564.723 5.741 50 30 KKEARO Cc1cc(C)c(N/C(=[NH+]/c2c(C)cc(C)cc2C)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1 ZINC000102943441 555170801 /nfs/dbraw/zinc/17/08/01/555170801.db2.gz UFDGXITXWOXZDM-UHFFFAOYSA-N 1 0 530.760 8.044 50 30 KKEARO CCCCCCCCCCCCCCCC(=O)Nc1ccc2[nH]cc(CC[N@H+](C)C3CCCCC3)c2c1 ZINC000103001153 555201320 /nfs/dbraw/zinc/20/13/20/555201320.db2.gz DGQZVXUXIWISCJ-UHFFFAOYSA-N 1 0 509.823 9.395 50 30 KKEARO CCCCCCCCC(=O)N(CCC)Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CC[NH+](C(C)C)CC1 ZINC000103193537 555334342 /nfs/dbraw/zinc/33/43/42/555334342.db2.gz WGJMKRFXOBCUFM-UHFFFAOYSA-N 1 0 527.773 6.593 50 30 KKEARO COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3OCC#N)N3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)c1 ZINC000103529712 571361800 /nfs/dbraw/zinc/36/18/00/571361800.db2.gz FPOKNBYMXHWUTN-HATVSKDLSA-N 1 0 581.628 5.579 50 30 KKEARO COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@@H](OC)[C@@H]2OP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000150348984 571461375 /nfs/dbraw/zinc/46/13/75/571461375.db2.gz WNWUMIPFLOKTEZ-MNVCMFJRSA-N 1 0 801.878 6.801 50 30 KKEARO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)C[C@@H]1C ZINC000169677997 571555610 /nfs/dbraw/zinc/55/56/10/571555610.db2.gz SLNVVGBUZQPBNY-YUDQIZAISA-N 1 0 527.750 6.035 50 30 KKEARO CCOc1ccc(/C=C\C(=O)c2c(-c3ccc(Cl)cc3)nc3n(CC[NH+](CC)CC)c4ccccc4n32)cc1 ZINC000334163513 572154860 /nfs/dbraw/zinc/15/48/60/572154860.db2.gz VKMPBSISJQZDKE-MOSHPQCFSA-N 1 0 541.095 7.246 50 30 KKEARO OC1(CC#CC[N@@+]2(Cc3ccccc3Cl)CC[C@@H](c3ccccc3)C2)c2ccccc2-c2ccccc21 ZINC000245246170 572218712 /nfs/dbraw/zinc/21/87/12/572218712.db2.gz JQYUFEUVWGYAJH-CXNHSUMOSA-N 1 0 505.081 7.154 50 30 KKEARO CC(C)CN(C[C@@H]1C[N@H+](Cc2ccccc2C(F)(F)F)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000248249399 572257156 /nfs/dbraw/zinc/25/71/56/572257156.db2.gz RUIYJHFRUHGXNR-IGKIAQTJSA-N 1 0 580.588 7.877 50 30 KKEARO CC(=NOCc1nc2c3c4c(sc3ncn2n1)C(C)(C)[NH2+]C(C)(C)C4)c1ccc(Br)cc1 ZINC000252603220 572267501 /nfs/dbraw/zinc/26/75/01/572267501.db2.gz FOTFKFKRWWYBAK-UHFFFAOYSA-N 1 0 513.465 5.202 50 30 KKEARO C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)N3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000253372724 572282154 /nfs/dbraw/zinc/28/21/54/572282154.db2.gz GIZBBBVZUSIZLB-NLCLVCPQSA-N 1 0 553.618 5.628 50 30 KKEARO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)C[C@H]1C ZINC000253388997 572283095 /nfs/dbraw/zinc/28/30/95/572283095.db2.gz SLNVVGBUZQPBNY-WVXBCFDCSA-N 1 0 527.750 6.035 50 30 KKEARO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533866 572299623 /nfs/dbraw/zinc/29/96/23/572299623.db2.gz SWIPWMRPXBNGGV-QYQTZJCBSA-N 1 0 643.913 6.499 50 30 KKEARO C(=CC1=C2SC(c3cccs3)=CC(c3cccs3)=C2CC1)C=C1CCc2c1[s+]c(-c1cccs1)cc2-c1cccs1 ZINC000685944640 1070944938 /nfs/dbraw/zinc/94/49/38/1070944938.db2.gz QRUYTVWESKYTKK-UHFFFAOYSA-N 1 0 637.987 11.488 50 30 KKEARO C=CCOc1ccccc1C[NH2+][C@@H]1C[C@@H](C(=O)N2CCc3cc(OC)c(OC)cc3C2)N(C/C=C/c2ccccc2)C1 ZINC000299789419 1071049300 /nfs/dbraw/zinc/04/93/00/1071049300.db2.gz ZXFXMSZQLSESPK-BMVJRHACSA-N 1 0 567.730 5.099 50 30 KKEARO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NCc2c3c(c(OC)c4c2CC[N@H+](C)C4)OCO3)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC000824596473 1071283824 /nfs/dbraw/zinc/28/38/24/1071283824.db2.gz VLGWVBZUDGGYMY-VTIRTNGLSA-N 1 0 765.212 5.022 50 30 KKEARO N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(C[NH2+]CCC2CC[NH2+]CC2)c1 ZINC001501054814 1072922467 /nfs/dbraw/zinc/92/24/67/1072922467.db2.gz WSPHMGORSRQULF-UHFFFAOYSA-N 1 0 719.815 7.230 50 30 KKEARO Cc1cc(C)c(N(Cc2ccccc2)C2=N/C(=[N+](/Cc3ccccc3)c3c(C)cc(C)cc3C)c3ccccc32)c(C)c1 ZINC000003186836 552301329 /nfs/dbraw/zinc/30/13/29/552301329.db2.gz NPNNYROKOCUBGS-UHFFFAOYSA-N 1 0 562.781 9.295 50 30 KKEARO CCOC(=O)c1c2cc(OC(C)=O)c(Br)cc2n(-c2ccc(C)cc2)c1CSC(=[NH2+])Nc1ccccc1 ZINC000008453836 553067093 /nfs/dbraw/zinc/06/70/93/553067093.db2.gz YIHZEUOLDOSMED-UHFFFAOYSA-N 1 0 580.504 6.683 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1 ZINC000008695278 553121174 /nfs/dbraw/zinc/12/11/74/553121174.db2.gz YZMNBJOTROBRSB-RUZDIDTESA-N 1 0 561.948 6.973 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000008695327 553121328 /nfs/dbraw/zinc/12/13/28/553121328.db2.gz HURQPPIJCUFJLJ-MHZLTWQESA-N 1 0 587.555 6.424 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc(O)c1 ZINC000008695339 553121332 /nfs/dbraw/zinc/12/13/32/553121332.db2.gz BJEBPGLXZTWMLZ-VWLOTQADSA-N 1 0 543.502 6.025 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(O)cc1 ZINC000008695340 553121368 /nfs/dbraw/zinc/12/13/68/553121368.db2.gz KOFYESNFFWECGR-RUZDIDTESA-N 1 0 543.502 6.025 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000008695319 553121422 /nfs/dbraw/zinc/12/14/22/553121422.db2.gz ZKMHIZIWZONDBX-MHZLTWQESA-N 1 0 587.555 6.337 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(Cl)cc3)cc2)c1 ZINC000008738439 553130799 /nfs/dbraw/zinc/13/07/99/553130799.db2.gz CXQBUGAFUQKEPR-MHZLTWQESA-N 1 0 519.041 5.757 50 30 KKEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cnn1-c1ccccc1 ZINC000008818107 553153370 /nfs/dbraw/zinc/15/33/70/553153370.db2.gz XMMOLXFKQIPVGP-QHCPKHFHSA-N 1 0 513.425 5.018 50 30 KKEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000008922448 553190352 /nfs/dbraw/zinc/19/03/52/553190352.db2.gz BNKMIUICSYRHSS-HHHXNRCGSA-N 1 0 500.595 5.326 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(F)cc3)cc2)c1 ZINC000008996220 553197252 /nfs/dbraw/zinc/19/72/52/553197252.db2.gz YRLVPKFETQGISU-MHZLTWQESA-N 1 0 502.586 5.243 50 30 KKEARO CCOc1ccc(C[C@@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)C[N+]2(C)CCCCC2)cc1OCC ZINC000009033705 553201668 /nfs/dbraw/zinc/20/16/68/553201668.db2.gz QJBGSJAOQRQHMG-HHHXNRCGSA-N 1 0 539.737 5.580 50 30 biogenic KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C ZINC000009045210 553203262 /nfs/dbraw/zinc/20/32/62/553203262.db2.gz XLEHWOBBEISREA-GDLZYMKVSA-N 1 0 528.649 5.962 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009046699 553204270 /nfs/dbraw/zinc/20/42/70/553204270.db2.gz FSNPJMQJBYIMLL-ONQGDUAMSA-N 1 0 508.659 5.416 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)ccc1OCC(C)C ZINC000009068002 553206637 /nfs/dbraw/zinc/20/66/37/553206637.db2.gz AFKJEEFKSAJYSM-HHHXNRCGSA-N 1 0 506.687 5.857 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccs1 ZINC000009240679 553226116 /nfs/dbraw/zinc/22/61/16/553226116.db2.gz QGHIXJLMQFQVRN-CJJGVWJISA-N 1 0 504.652 5.399 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009240896 553226308 /nfs/dbraw/zinc/22/63/08/553226308.db2.gz MVKJIAFWNISSOO-IUKMQXEJSA-N 1 0 533.496 6.100 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000009243620 553226914 /nfs/dbraw/zinc/22/69/14/553226914.db2.gz XHEKQTBLFZMCSN-LJAQVGFWSA-N 1 0 512.650 5.837 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Br)c1 ZINC000009274902 553232597 /nfs/dbraw/zinc/23/25/97/553232597.db2.gz QZUIREQZYPTTFO-ZHHPLPSFSA-N 1 0 511.416 5.349 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OCC)c(OC)c2)cc1C ZINC000009301978 553236179 /nfs/dbraw/zinc/23/61/79/553236179.db2.gz MRZZGKUJIWVJJF-MHZLTWQESA-N 1 0 524.658 5.111 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Br)cc2)ccc1OC(C)C ZINC000009312149 553240083 /nfs/dbraw/zinc/24/00/83/553240083.db2.gz WODUIAFRVXGJRR-QHCPKHFHSA-N 1 0 515.448 5.075 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)ccc1OC(C)C ZINC000009312150 553240119 /nfs/dbraw/zinc/24/01/19/553240119.db2.gz WODUIAFRVXGJRR-HSZRJFAPSA-N 1 0 515.448 5.075 50 30 KKEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009438869 553264794 /nfs/dbraw/zinc/26/47/94/553264794.db2.gz ITCKMDHIOCYARI-QHCPKHFHSA-N 1 0 505.442 5.558 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000016731033 553576960 /nfs/dbraw/zinc/57/69/60/553576960.db2.gz UCHKLSNXAITQSU-MUUNZHRXSA-N 1 0 522.686 5.965 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000016732284 553577522 /nfs/dbraw/zinc/57/75/22/553577522.db2.gz OTVHOHJLICHHFJ-MUUNZHRXSA-N 1 0 514.622 5.798 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000020130898 553591357 /nfs/dbraw/zinc/59/13/57/553591357.db2.gz IXRHDEMGWQUJKR-NDEPHWFRSA-N 1 0 514.622 5.716 50 30 KKEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000017250550 553591772 /nfs/dbraw/zinc/59/17/72/553591772.db2.gz WKVQFSBGOQECQW-UHFFFAOYSA-O 1 0 504.850 6.111 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2cccc(OC)c2)cc1Cl ZINC000020133531 553592291 /nfs/dbraw/zinc/59/22/91/553592291.db2.gz ARGZWLPXKQNMRP-XMMPIXPASA-N 1 0 501.023 5.058 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(Cl)cc2)cc1Cl ZINC000020149631 553594682 /nfs/dbraw/zinc/59/46/82/553594682.db2.gz ZWUKEWAUQSZMJF-HSZRJFAPSA-N 1 0 505.442 5.702 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(Cl)cc2)cc1Cl ZINC000020149632 553594713 /nfs/dbraw/zinc/59/47/13/553594713.db2.gz ZWUKEWAUQSZMJF-QHCPKHFHSA-N 1 0 505.442 5.702 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2cccc(OC)c2OC)cc1Cl ZINC000020150092 553594886 /nfs/dbraw/zinc/59/48/86/553594886.db2.gz IOCBAJVFIJXEKT-DEOSSOPVSA-N 1 0 531.049 5.066 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2cc(OC)ccc2OC)cc1Cl ZINC000020149879 553594929 /nfs/dbraw/zinc/59/49/29/553594929.db2.gz KDHWQPXBYZQUNG-VWLOTQADSA-N 1 0 531.049 5.066 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OC)cc2)cc1Cl ZINC000020149950 553594948 /nfs/dbraw/zinc/59/49/48/553594948.db2.gz BIDPJWNZIMIUNP-DEOSSOPVSA-N 1 0 501.023 5.058 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020149976 553594951 /nfs/dbraw/zinc/59/49/51/553594951.db2.gz OHLXSBZLJKUJIL-VWLOTQADSA-N 1 0 523.674 5.026 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C)cc1 ZINC000020193127 553606122 /nfs/dbraw/zinc/60/61/22/553606122.db2.gz NCVXAIIWDCSYLD-GDLZYMKVSA-N 1 0 512.650 5.803 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020219475 553615052 /nfs/dbraw/zinc/61/50/52/553615052.db2.gz LBUMMHRCLIGZTA-MHZLTWQESA-N 1 0 524.658 5.191 50 30 KKEARO O=C1C(=NNc2ccccc2)c2ccccc2N1CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020231727 553617510 /nfs/dbraw/zinc/61/75/10/553617510.db2.gz TZADHNBQKKYOJS-BVNFUTIRSA-N 1 0 501.634 5.214 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000020290279 553634900 /nfs/dbraw/zinc/63/49/00/553634900.db2.gz XNBYBBZLBZLBOC-PIIWDFAUSA-N 1 0 536.669 5.118 50 30 KKEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020291533 553635365 /nfs/dbraw/zinc/63/53/65/553635365.db2.gz DCUHVDZAFWAEPF-CCLHPLFOSA-N 1 0 506.643 5.109 50 30 KKEARO CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020324000 553638209 /nfs/dbraw/zinc/63/82/09/553638209.db2.gz HUFNZDCZPTYODW-HRFSGMKKSA-N 1 0 506.643 5.109 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020331395 553639406 /nfs/dbraw/zinc/63/94/06/553639406.db2.gz ZFUGTDJDYHDYJZ-CCLHPLFOSA-N 1 0 504.671 5.618 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 ZINC000020357446 553642279 /nfs/dbraw/zinc/64/22/79/553642279.db2.gz KGRAIYFOPDDGTL-LYZGTLIUSA-N 1 0 520.670 5.355 50 30 KKEARO COC(=O)c1csc(C[N@@H+]2C[C@@H](c3ccc(C#N)cc3)[C@]3(C2)C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)c1 ZINC000072319860 553647440 /nfs/dbraw/zinc/64/74/40/553647440.db2.gz KXCYDMXTQWOBSX-WNCULLNHSA-N 1 0 569.470 5.150 50 30 in-vitro KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020438407 553648536 /nfs/dbraw/zinc/64/85/36/553648536.db2.gz BJVOPXZIQDVXLG-KMRXNPHXSA-N 1 0 520.670 5.499 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020057891 553671451 /nfs/dbraw/zinc/67/14/51/553671451.db2.gz JELNASRSQUKFFS-MUUNZHRXSA-N 1 0 514.622 5.113 50 30 KKEARO CCCc1cc(N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)n2c3ccccc3nc2c1C#N ZINC000020065578 553675289 /nfs/dbraw/zinc/67/52/89/553675289.db2.gz BBNARRIJHYYRHM-HKBQPEDESA-N 1 0 520.080 6.877 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccs1 ZINC000020065367 553675301 /nfs/dbraw/zinc/67/53/01/553675301.db2.gz QKWLJBVDQKSNNY-SANMLTNESA-N 1 0 504.652 5.556 50 30 KKEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3ccccc3OC(F)(F)F)c(C#N)c(-c3ccsc3)c2C1 ZINC000020065199 553675337 /nfs/dbraw/zinc/67/53/37/553675337.db2.gz RVYXRXODCXGZNL-UHFFFAOYSA-N 1 0 504.559 5.299 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000020064845 553675362 /nfs/dbraw/zinc/67/53/62/553675362.db2.gz WTSPYYYZHUSJLG-RUZDIDTESA-N 1 0 533.496 6.257 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(O)cc1 ZINC000020081310 553680210 /nfs/dbraw/zinc/68/02/10/553680210.db2.gz ZPYXQXVUVNTNMW-NDEPHWFRSA-N 1 0 514.622 5.200 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(Cl)cc1 ZINC000020081759 553680722 /nfs/dbraw/zinc/68/07/22/553680722.db2.gz MYUSLYCFSMBHGU-MUUNZHRXSA-N 1 0 533.068 6.148 50 30 KKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020082209 553680977 /nfs/dbraw/zinc/68/09/77/553680977.db2.gz KYCXJKNZBBNZLU-LJAQVGFWSA-N 1 0 512.650 5.666 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020101182 553687043 /nfs/dbraw/zinc/68/70/43/553687043.db2.gz HNXMXTSQQVVODE-NDEPHWFRSA-N 1 0 520.714 6.247 50 30 KKEARO C=CC[N@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000085893517 553690611 /nfs/dbraw/zinc/69/06/11/553690611.db2.gz DUDUQJDKARDUEM-SSHYCOHZSA-N 1 0 523.714 5.812 50 30 biogenic KKEARO N#Cc1cccc([C@H](CC(=O)NCC[NH+]2CCCC2)c2cn(Cc3ccc(F)cc3)c3ccccc23)c1Cl ZINC000096292493 553746449 /nfs/dbraw/zinc/74/64/49/553746449.db2.gz DIRSWRVKCMHOQR-MHZLTWQESA-N 1 0 529.059 6.088 50 30 KKEARO CCCCCCCCCC(=O)OCCN1CC[NH+]([C@@H]2Cc3ccccc3Sc3ccc(OC)cc32)CC1 ZINC000022789159 553750289 /nfs/dbraw/zinc/75/02/89/553750289.db2.gz JSFYWUNIAAXWNL-MUUNZHRXSA-N 1 0 524.771 6.745 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000024080620 553788525 /nfs/dbraw/zinc/78/85/25/553788525.db2.gz YPEFDTUNOPYXDO-QHCPKHFHSA-N 1 0 515.448 5.076 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000024116157 553789117 /nfs/dbraw/zinc/78/91/17/553789117.db2.gz BCFYXXORRBQKAM-HHHXNRCGSA-N 1 0 504.671 5.777 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000025181619 553805519 /nfs/dbraw/zinc/80/55/19/553805519.db2.gz ZAJMGDMTJIBDOF-HHHXNRCGSA-N 1 0 524.658 5.280 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1Cl ZINC000025181540 553805548 /nfs/dbraw/zinc/80/55/48/553805548.db2.gz NASPPXRGFOUGDX-SANMLTNESA-N 1 0 513.078 6.219 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccn1 ZINC000025181753 553805554 /nfs/dbraw/zinc/80/55/54/553805554.db2.gz PNZQNYWWNLTHPP-DEOSSOPVSA-N 1 0 528.491 5.715 50 30 KKEARO CCCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000097952032 553812814 /nfs/dbraw/zinc/81/28/14/553812814.db2.gz HOOOLUXTPUTKRW-NDEPHWFRSA-N 1 0 546.719 5.845 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000097953018 553818911 /nfs/dbraw/zinc/81/89/11/553818911.db2.gz YXTICQBOAYROHJ-SSEXGKCCSA-N 1 0 542.676 6.352 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000097954036 553821053 /nfs/dbraw/zinc/82/10/53/553821053.db2.gz PSQLVCJZVIULCP-CHJDUVSTSA-N 1 0 540.660 5.509 50 30 KKEARO C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccc(OC)cc2)[NH+]2CCCCC2)c1 ZINC000032969150 553882757 /nfs/dbraw/zinc/88/27/57/553882757.db2.gz TYPXMHPYLJAKBQ-GDLZYMKVSA-N 1 0 533.694 5.034 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(Br)c1 ZINC000097966757 553909936 /nfs/dbraw/zinc/90/99/36/553909936.db2.gz FTDSEHLINFWSNI-SANMLTNESA-N 1 0 549.465 5.476 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097967011 553912724 /nfs/dbraw/zinc/91/27/24/553912724.db2.gz QVELKKQAOUYNCZ-PBBNMVCDSA-N 1 0 550.696 5.508 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000097967156 553914409 /nfs/dbraw/zinc/91/44/09/553914409.db2.gz UUFRUFLVUUZJNP-GTYOFVGBSA-N 1 0 554.687 5.899 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000097969082 553936515 /nfs/dbraw/zinc/93/65/15/553936515.db2.gz LZDVFOFVWURADC-YKGWIAGDSA-N 1 0 564.723 5.754 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097969525 553941982 /nfs/dbraw/zinc/94/19/82/553941982.db2.gz OPHSBNJCPRDREJ-FWUCURJTSA-N 1 0 578.750 6.288 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)ccc1OCc1ccccc1 ZINC000097969846 553946019 /nfs/dbraw/zinc/94/60/19/553946019.db2.gz ZNQCJUQMDVAOIW-URAOTHONSA-N 1 0 556.659 5.128 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000097970402 553953793 /nfs/dbraw/zinc/95/37/93/553953793.db2.gz MIIJUHFTIFTBKB-JPQMRUPTSA-N 1 0 584.713 5.908 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000097970711 553957865 /nfs/dbraw/zinc/95/78/65/553957865.db2.gz UONLZGRXUOYOAO-GDLZYMKVSA-N 1 0 566.695 5.346 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000097970926 553959526 /nfs/dbraw/zinc/95/95/26/553959526.db2.gz WNXOQSIFNYBERH-GTYOFVGBSA-N 1 0 554.687 5.899 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000097970936 553959668 /nfs/dbraw/zinc/95/96/68/553959668.db2.gz VEEBWDPLQTUWSE-JIYROHSKSA-N 1 0 584.713 5.908 50 30 KKEARO COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000097974370 553968487 /nfs/dbraw/zinc/96/84/87/553968487.db2.gz ZGJUDTLSWZPIDW-MVFNBKNKSA-N 1 0 730.799 6.511 50 30 KKEARO COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](F)[C@@H]2OP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000097973641 553968524 /nfs/dbraw/zinc/96/85/24/553968524.db2.gz CNFKJHKDSRXNFL-UTXREMQHSA-N 1 0 789.842 7.124 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(C)cc3)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000098046406 554138686 /nfs/dbraw/zinc/13/86/86/554138686.db2.gz BQPXSBFFQIDTTL-PGUFJCEWSA-N 1 0 604.747 7.677 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OCCOc2ccccc2C)cc1 ZINC000098047203 554147699 /nfs/dbraw/zinc/14/76/99/554147699.db2.gz KCJHQQYXGLDCFC-GDLZYMKVSA-N 1 0 546.664 5.664 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OCCOc2ccccc2C)cc1 ZINC000098047207 554147732 /nfs/dbraw/zinc/14/77/32/554147732.db2.gz HQSXRXRIJKTIES-SSEXGKCCSA-N 1 0 542.676 5.763 50 30 KKEARO CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc2c(c1)sc(SC)[n+]2C ZINC000042685811 554296330 /nfs/dbraw/zinc/29/63/30/554296330.db2.gz FKTJEGWGSVCCDG-UHFFFAOYSA-N 1 0 513.859 7.550 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OCc1ccccc1 ZINC000053306113 554333162 /nfs/dbraw/zinc/33/31/62/554333162.db2.gz SADYBWCGIPEMIQ-AREMUKBSSA-N 1 0 539.459 6.021 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc(Br)c1 ZINC000053319135 554336277 /nfs/dbraw/zinc/33/62/77/554336277.db2.gz QLGIUKWEGBSAQJ-JOCHJYFZSA-N 1 0 527.415 5.124 50 30 KKEARO COc1ccc(N[P+](Nc2ccc(OC)cc2)(Nc2ccc(OC)cc2)Nc2ccc(OC)cc2)cc1 ZINC000057267201 554353687 /nfs/dbraw/zinc/35/36/87/554353687.db2.gz NHAXYLORXXTCHM-UHFFFAOYSA-N 1 0 519.562 7.147 50 30 KKEARO FC(F)(F)c1cc(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]2CCC[NH2+]2)cc(C(F)(F)F)c1 ZINC000100388025 554365519 /nfs/dbraw/zinc/36/55/19/554365519.db2.gz TVDWOGHBWBZKTA-INIZCTEOSA-N 1 0 509.334 7.646 50 30 KKEARO CCCCCCCCN1c2ccccc2S/C1=C\C=C\c1sc2ccccc2[n+]1CCCCCCCC ZINC000060272685 554504729 /nfs/dbraw/zinc/50/47/29/554504729.db2.gz FNJPVYXWQWLBGG-UHFFFAOYSA-N 1 0 533.871 10.377 50 30 KKEARO CCCc1cc(N2CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000061932204 554505982 /nfs/dbraw/zinc/50/59/82/554505982.db2.gz FIBRCVZVXXFOHL-UHFFFAOYSA-N 1 0 529.688 6.240 50 30 KKEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000101310319 554717649 /nfs/dbraw/zinc/71/76/49/554717649.db2.gz IYUWLPIWOPJNDQ-MNOIWJKESA-N 1 0 548.680 5.127 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000101338296 554735083 /nfs/dbraw/zinc/73/50/83/554735083.db2.gz HMILSKNULPXPMC-UMSFTDKQSA-N 1 0 614.783 7.009 50 30 KKEARO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@H](c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000101360201 554742038 /nfs/dbraw/zinc/74/20/38/554742038.db2.gz HVVZVOAOZLBZFV-MUUNZHRXSA-N 1 0 547.486 7.738 50 30 KKEARO CC(C)CN(C[C@@H]1C[N@H+](Cc2ccc(C(F)(F)F)cc2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000102096884 554879687 /nfs/dbraw/zinc/87/96/87/554879687.db2.gz FTUBFKKBHKVXAZ-RBJSKKJNSA-N 1 0 580.588 7.877 50 30 KKEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000102170034 554891131 /nfs/dbraw/zinc/89/11/31/554891131.db2.gz BCENWSRQUXAOLB-AYWGPLOBSA-N 1 0 505.442 5.402 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OCC(C)C ZINC000102175140 554891670 /nfs/dbraw/zinc/89/16/70/554891670.db2.gz PSVPMYHBOMDWAZ-SBXHHDGASA-N 1 0 519.469 5.710 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(Br)c1 ZINC000102487042 554938622 /nfs/dbraw/zinc/93/86/22/554938622.db2.gz PDIZRAINWNRUFT-CZNAVJSXSA-N 1 0 549.465 5.320 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102488436 554938828 /nfs/dbraw/zinc/93/88/28/554938828.db2.gz QSSORWTUZKAMGG-DFXXOVSGSA-N 1 0 543.620 5.246 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000102494590 554939962 /nfs/dbraw/zinc/93/99/62/554939962.db2.gz GYGJZTOGWTYGRX-MNOIWJKESA-N 1 0 550.696 5.351 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000102496458 554940854 /nfs/dbraw/zinc/94/08/54/554940854.db2.gz YFDVNJXUEUKTRK-ONQGDUAMSA-N 1 0 508.659 5.415 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102498381 554941535 /nfs/dbraw/zinc/94/15/35/554941535.db2.gz QNBXSOUWAQOUPZ-QMMFTLRZSA-N 1 0 542.676 5.736 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Br)cc1 ZINC000102506974 554944841 /nfs/dbraw/zinc/94/48/41/554944841.db2.gz IAUAUWIUARIGDX-ONQGDUAMSA-N 1 0 563.492 5.710 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000102518729 554948915 /nfs/dbraw/zinc/94/89/15/554948915.db2.gz QCVTVDZJZPABSB-MNOIWJKESA-N 1 0 550.696 5.351 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)ccc1OCc1ccccc1 ZINC000102520002 554949381 /nfs/dbraw/zinc/94/93/81/554949381.db2.gz QGOHNTPJBJJKHG-CFQDGGCTSA-N 1 0 576.693 6.740 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102525623 554951826 /nfs/dbraw/zinc/95/18/26/554951826.db2.gz QLRPWAUDTVALBC-MIOXIQPJSA-N 1 0 544.648 5.052 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)ccc1OCc1ccccc1 ZINC000102538910 554956532 /nfs/dbraw/zinc/95/65/32/554956532.db2.gz JTUARUKFNABEPC-SZYGQJGOSA-N 1 0 562.666 6.350 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 ZINC000102648001 554993844 /nfs/dbraw/zinc/99/38/44/554993844.db2.gz LAWTZRNFKCHIIB-XIFSCCLJSA-N 1 0 534.697 5.589 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(Cl)c1 ZINC000102690666 555008268 /nfs/dbraw/zinc/00/82/68/555008268.db2.gz ZOEQREZWROBEOD-DFXXOVSGSA-N 1 0 533.068 5.991 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(Cl)cc3)cc2)c1 ZINC000102695825 555011098 /nfs/dbraw/zinc/01/10/98/555011098.db2.gz GKECRODLVFRABR-UUALVTFQSA-N 1 0 519.041 5.601 50 30 KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102697126 555011932 /nfs/dbraw/zinc/01/19/32/555011932.db2.gz VDCRYPIRFCOPKV-WGGXKBPPSA-N 1 0 528.649 5.346 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102703232 555013313 /nfs/dbraw/zinc/01/33/13/555013313.db2.gz YEMCPKHBKDMODX-WGGXKBPPSA-N 1 0 544.648 5.052 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccc(Cl)c(Cl)c3)cc2)c1 ZINC000102726085 555021881 /nfs/dbraw/zinc/02/18/81/555021881.db2.gz CPGGMHKAOPLPJH-CJJGVWJISA-N 1 0 539.459 5.864 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(O)cc1 ZINC000102732161 555024036 /nfs/dbraw/zinc/02/40/36/555024036.db2.gz HNGHQQQEYCRKRQ-TXTDGAROSA-N 1 0 514.622 5.043 50 30 KKEARO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000102858571 555089402 /nfs/dbraw/zinc/08/94/02/555089402.db2.gz FHQXPMQBJZUPRA-OXKHXNLSSA-N 1 0 534.697 5.733 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(Cl)cc1 ZINC000102878292 555107529 /nfs/dbraw/zinc/10/75/29/555107529.db2.gz NMSQRINPWNGCEN-DFXXOVSGSA-N 1 0 533.068 5.991 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1cccs1 ZINC000102878939 555108128 /nfs/dbraw/zinc/10/81/28/555108128.db2.gz YUWNJVDFDNXSJJ-CJJGVWJISA-N 1 0 504.652 5.399 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1 ZINC000102883331 555111699 /nfs/dbraw/zinc/11/16/99/555111699.db2.gz MXBJBVVZHLTTRH-MIOXIQPJSA-N 1 0 526.677 5.855 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCc1ccccc1 ZINC000102887554 555119554 /nfs/dbraw/zinc/11/95/54/555119554.db2.gz MUPNEXMLSDCSTK-FFMCZVIESA-N 1 0 570.686 5.361 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000102890101 555124989 /nfs/dbraw/zinc/12/49/89/555124989.db2.gz CNFLKXDFUVSAJN-WGGXKBPPSA-N 1 0 566.695 5.189 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102892914 555129580 /nfs/dbraw/zinc/12/95/80/555129580.db2.gz LLDJISRUVQJMTB-YELMDPSYSA-N 1 0 540.660 5.956 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000102893620 555131361 /nfs/dbraw/zinc/13/13/61/555131361.db2.gz HRJILUSBJGYUSW-ZCCBWQDPSA-N 1 0 584.713 5.751 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000102895081 555133690 /nfs/dbraw/zinc/13/36/90/555133690.db2.gz ULALLQIZAFPFDL-QMMFTLRZSA-N 1 0 556.659 5.190 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccc(Cl)cc3)cc2)c1 ZINC000102897415 555137911 /nfs/dbraw/zinc/13/79/11/555137911.db2.gz BVXVLYVOJNSRDD-CJJGVWJISA-N 1 0 505.014 5.211 50 30 KKEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(OCC(=O)Nc3ccc(CC)cc3)C(=O)N2CC[NH+](C)C)c1 ZINC000102925363 555149781 /nfs/dbraw/zinc/14/97/81/555149781.db2.gz WSEVRSLTAQVDJM-JGCGQSQUSA-N 1 0 583.729 5.583 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(O)c(OCC)c2)cc1C ZINC000102928133 555153167 /nfs/dbraw/zinc/15/31/67/555153167.db2.gz IVGQNBKUWRCEAL-ONQGDUAMSA-N 1 0 524.658 5.042 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000102930376 555157035 /nfs/dbraw/zinc/15/70/35/555157035.db2.gz DTPSIPVUOZKTLF-FCLPXNLHSA-N 1 0 564.723 5.741 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000102930380 555157051 /nfs/dbraw/zinc/15/70/51/555157051.db2.gz DTPSIPVUOZKTLF-YELMDPSYSA-N 1 0 564.723 5.741 50 30 KKEARO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)C[C@H]1C ZINC000102996151 555195673 /nfs/dbraw/zinc/19/56/73/555195673.db2.gz SLNVVGBUZQPBNY-DJUQAAIZSA-N 1 0 527.750 6.035 50 30 KKEARO CCCCCCCCCCCC(=O)N1CCCN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)CC1 ZINC000102999877 555199767 /nfs/dbraw/zinc/19/97/67/555199767.db2.gz AYVSAFKWORKBFJ-MGBGTMOVSA-N 1 0 551.841 7.068 50 30 KKEARO CCCCCCCCCCCCCC(=O)N1CCCN(Cc2cc(=O)c(OCc3cccc(OC)c3)co2)CC1 ZINC000103102315 555279744 /nfs/dbraw/zinc/27/97/44/555279744.db2.gz SGYMHBBBNKURGH-UHFFFAOYSA-N 1 0 554.772 6.963 50 30 KKEARO COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1OC ZINC000103598490 555453845 /nfs/dbraw/zinc/45/38/45/555453845.db2.gz AJELMDPTTIYOOZ-UHFFFAOYSA-N 1 0 603.651 5.436 50 30 KKEARO CCCC[P+]1(CCCC)Cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3ccccc3c2-c2c3ccccc3cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C1 ZINC000150366919 571464858 /nfs/dbraw/zinc/46/48/58/571464858.db2.gz UDLWBGMVWIRVIN-UHFFFAOYSA-N 1 0 849.760 16.701 50 30 KKEARO Brc1ccccc1N(Cc1ccccc1)C1=N/C(=[N+](/Cc2ccccc2)c2ccccc2Br)c2ccccc21 ZINC000150464316 571507672 /nfs/dbraw/zinc/50/76/72/571507672.db2.gz DYZBCXHFZHNKKC-UHFFFAOYSA-N 1 0 636.411 8.970 50 30 KKEARO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)C[C@@H]1C ZINC000169681592 571557552 /nfs/dbraw/zinc/55/75/52/571557552.db2.gz BGSCYCIUWSYCGQ-QABMSTFYSA-N 1 0 509.760 5.896 50 30 KKEARO Cc1cc([N+](=O)N=C2C=CC(=NNc3ccccc3)C=C2)ccc1N=Nc1ccc(N=Nc2ccccc2)cc1 ZINC000367919635 572155681 /nfs/dbraw/zinc/15/56/81/572155681.db2.gz HJXGRBMJSKBNEM-UHFFFAOYSA-N 1 0 524.588 9.010 50 30 KKEARO CCOc1cc(C=NN2CCN([C@H]3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)ccc1OCC[NH+](C)C ZINC000252589686 572266495 /nfs/dbraw/zinc/26/64/95/572266495.db2.gz AMRCWBAVGJPADL-MHZLTWQESA-N 1 0 565.183 6.079 50 30 KKEARO COc1ccc(C=Nc2cccc(C3=[NH+]N(c4ccccc4)[C@@H](c4ccc(Br)cc4)C3)c2)cc1 ZINC000252677868 572281324 /nfs/dbraw/zinc/28/13/24/572281324.db2.gz AIKLOCPDGOFHGR-GDLZYMKVSA-N 1 0 510.435 7.564 50 30 KKEARO C[C@@H]1C[C@](CCNC(=O)CON=C2C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@@H+]1C ZINC000253533253 572299282 /nfs/dbraw/zinc/29/92/82/572299282.db2.gz DUWJWUDMHJCAJI-RVSWQHNDSA-N 1 0 589.865 6.487 50 30 KKEARO C=CCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101291979 1070955947 /nfs/dbraw/zinc/95/59/47/1070955947.db2.gz DIFAPERMQLQMLH-UOWMXVQPSA-N 1 0 570.620 6.372 50 30 KKEARO C=CCOc1ccccc1C[NH2+][C@@H]1C[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)N(Cc2ccccc2)C1 ZINC000299763435 1071048781 /nfs/dbraw/zinc/04/87/81/1071048781.db2.gz VMJIDKBPCGWKHD-DGPALRBDSA-N 1 0 578.679 5.352 50 30 KKEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(OCc3ccc(C#N)cc3)C(=O)N2CC[NH+](C)C)c1 ZINC000003334959 552360773 /nfs/dbraw/zinc/36/07/73/552360773.db2.gz GYLJTBHZPNYWEG-PMERELPUSA-N 1 0 537.660 5.454 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(OC)cc1OC ZINC000008695318 553121379 /nfs/dbraw/zinc/12/13/79/553121379.db2.gz ZKMHIZIWZONDBX-HHHXNRCGSA-N 1 0 587.555 6.337 50 30 KKEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1 ZINC000008817226 553152624 /nfs/dbraw/zinc/15/26/24/553152624.db2.gz QRFGWJVPPAWHIN-SANMLTNESA-N 1 0 500.643 5.008 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000008985918 553196457 /nfs/dbraw/zinc/19/64/57/553196457.db2.gz PKQSAHSPGZDXHS-CJJGVWJISA-N 1 0 513.078 6.016 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Br)c2)c(C)c1 ZINC000009065384 553205929 /nfs/dbraw/zinc/20/59/29/553205929.db2.gz BJHQCUOWCUHJRY-DEOSSOPVSA-N 1 0 529.475 5.466 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000009135689 553213437 /nfs/dbraw/zinc/21/34/37/553213437.db2.gz KATBLFBQKURWFP-MUUNZHRXSA-N 1 0 520.714 6.392 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Br)c2)ccc1OCC(C)C ZINC000009270989 553230415 /nfs/dbraw/zinc/23/04/15/553230415.db2.gz YDZXAQGOQLULMY-XMMPIXPASA-N 1 0 529.475 5.322 50 30 KKEARO Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Br)cc1 ZINC000009270705 553230539 /nfs/dbraw/zinc/23/05/39/553230539.db2.gz NEOJXYKRCCDMCR-HSZRJFAPSA-N 1 0 515.448 5.075 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Br)c2)cc1Cl ZINC000009271335 553230697 /nfs/dbraw/zinc/23/06/97/553230697.db2.gz NDVARFVTTNBHJQ-NRFANRHFSA-N 1 0 521.839 5.031 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000009271668 553231227 /nfs/dbraw/zinc/23/12/27/553231227.db2.gz OTHIOFGYFKKNRE-MHZLTWQESA-N 1 0 524.658 5.111 50 30 KKEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009271699 553231271 /nfs/dbraw/zinc/23/12/71/553231271.db2.gz HOGNZABMWIOROX-ONQGDUAMSA-N 1 0 506.643 5.192 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000009301889 553236236 /nfs/dbraw/zinc/23/62/36/553236236.db2.gz KMFBRSLGWWAKHS-HHHXNRCGSA-N 1 0 519.041 5.757 50 30 KKEARO Cc1ccc(S(=O)(=O)N[C@H]2c3cccc4cccc(c34)[C@H]2Sc2nncn2[NH+]=C2CCCC2)cc1 ZINC000009428632 553260611 /nfs/dbraw/zinc/26/06/11/553260611.db2.gz HBWBAACCGRNOOS-LOSJGSFVSA-N 1 0 503.653 5.384 50 30 KKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccc(OC)c(OC)c2OC)CC1 ZINC000012218057 553354373 /nfs/dbraw/zinc/35/43/73/553354373.db2.gz VRFJAYQMYQLMNL-UHFFFAOYSA-N 1 0 529.106 5.815 50 30 KKEARO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000012659542 553411483 /nfs/dbraw/zinc/41/14/83/553411483.db2.gz NAISDVHSXBZVDO-BCMNLZMTSA-N 1 0 515.694 5.162 50 30 biogenic KKEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000013562991 553472024 /nfs/dbraw/zinc/47/20/24/553472024.db2.gz XVWLRNGMHZZSKC-MHZLTWQESA-N 1 0 500.595 5.326 50 30 KKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cc3c(c(OC)c2)OCO3)CC1 ZINC000014990659 553523864 /nfs/dbraw/zinc/52/38/64/553523864.db2.gz DIDGGILPXQCBLD-UHFFFAOYSA-N 1 0 513.063 5.527 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OCCCC)cc2)cc1 ZINC000016729994 553576332 /nfs/dbraw/zinc/57/63/32/553576332.db2.gz YWBCEBLQJRSXHI-LJAQVGFWSA-N 1 0 536.713 6.355 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000016734104 553578245 /nfs/dbraw/zinc/57/82/45/553578245.db2.gz GLEHLYVGHAVGQI-NGOKVRLYSA-N 1 0 536.669 5.118 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Br)cc1 ZINC000020134919 553593206 /nfs/dbraw/zinc/59/32/06/553593206.db2.gz JBSYTDIHWZNYKC-HSZRJFAPSA-N 1 0 511.416 5.506 50 30 KKEARO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000070671861 553601463 /nfs/dbraw/zinc/60/14/63/553601463.db2.gz SWIPWMRPXBNGGV-USEQXOHLSA-N 1 0 643.913 6.499 50 30 KKEARO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000070672255 553601741 /nfs/dbraw/zinc/60/17/41/553601741.db2.gz ACCZPKBWXZLDOB-BSDQJPSWSA-N 1 0 613.887 6.491 50 30 KKEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000070687692 553607303 /nfs/dbraw/zinc/60/73/03/553607303.db2.gz HRHAUIBJENZANL-LLKWJGTMSA-N 1 0 535.128 5.572 50 30 biogenic KKEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000070687821 553607582 /nfs/dbraw/zinc/60/75/82/553607582.db2.gz XYVTWDNTBKSHPD-XFAFABORSA-N 1 0 536.663 5.199 50 30 biogenic KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(Cl)c1 ZINC000020229590 553616814 /nfs/dbraw/zinc/61/68/14/553616814.db2.gz ASDMTGJLTMUNNO-MUUNZHRXSA-N 1 0 533.068 6.148 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000020229804 553617043 /nfs/dbraw/zinc/61/70/43/553617043.db2.gz KGWDMIXPJLPUQJ-MHZLTWQESA-N 1 0 506.643 5.349 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020230019 553617071 /nfs/dbraw/zinc/61/70/71/553617071.db2.gz DGCDUWGLDUSSBH-DEOSSOPVSA-N 1 0 501.023 5.058 50 30 KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000020230100 553617141 /nfs/dbraw/zinc/61/71/41/553617141.db2.gz KQUITVZBGFOQLS-XMMPIXPASA-N 1 0 501.023 5.058 50 30 KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020230518 553617397 /nfs/dbraw/zinc/61/73/97/553617397.db2.gz WUIIWLDEOWGVSN-RUZDIDTESA-N 1 0 515.050 5.448 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccs1 ZINC000020231200 553617436 /nfs/dbraw/zinc/61/74/36/553617436.db2.gz FRGMSUVGTRCGAW-AREMUKBSSA-N 1 0 504.652 5.556 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(F)cc1 ZINC000020231108 553617541 /nfs/dbraw/zinc/61/75/41/553617541.db2.gz RSJMXSOULHMWDP-NDEPHWFRSA-N 1 0 516.613 5.633 50 30 KKEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3ccccc3OC(F)(F)F)c(C#N)c(-c3cccs3)c2C1 ZINC000019852671 553624129 /nfs/dbraw/zinc/62/41/29/553624129.db2.gz GJLFLVPYTIWFLF-UHFFFAOYSA-N 1 0 504.559 5.299 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Br)c1 ZINC000020291583 553635354 /nfs/dbraw/zinc/63/53/54/553635354.db2.gz QQVCZULLFIZNTB-XDHUDOTRSA-N 1 0 527.459 5.083 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Br)c1 ZINC000020291591 553635384 /nfs/dbraw/zinc/63/53/84/553635384.db2.gz QQVCZULLFIZNTB-OSPHWJPCSA-N 1 0 527.459 5.083 50 30 KKEARO CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020323988 553638235 /nfs/dbraw/zinc/63/82/35/553638235.db2.gz HUFNZDCZPTYODW-DCFHFQCYSA-N 1 0 506.643 5.109 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020324592 553638476 /nfs/dbraw/zinc/63/84/76/553638476.db2.gz SCAKBABEYSDZKR-ZTOMLWHTSA-N 1 0 534.697 5.889 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020331400 553639414 /nfs/dbraw/zinc/63/94/14/553639414.db2.gz ZFUGTDJDYHDYJZ-HRFSGMKKSA-N 1 0 504.671 5.618 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020393713 553645366 /nfs/dbraw/zinc/64/53/66/553645366.db2.gz PZJKVNCLGUWPGI-QHCPKHFHSA-N 1 0 505.442 5.701 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000020518389 553668804 /nfs/dbraw/zinc/66/88/04/553668804.db2.gz YNNHJFSZFGATNL-MMTVBGGISA-N 1 0 536.669 5.118 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020065765 553675647 /nfs/dbraw/zinc/67/56/47/553675647.db2.gz AAXBXHZDSPFUNY-MUUNZHRXSA-N 1 0 520.714 6.247 50 30 KKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020080167 553678088 /nfs/dbraw/zinc/67/80/88/553678088.db2.gz JIIKPYZBYRTLIR-PMERELPUSA-N 1 0 526.677 6.057 50 30 KKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12 ZINC000020609746 553678382 /nfs/dbraw/zinc/67/83/82/553678382.db2.gz IETVWEAXJASMJR-LRAHCTDQSA-N 1 0 519.129 6.361 50 30 biogenic KKEARO CCOc1cc(/C=N/N2CCN([C@H]3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)ccc1OCC[NH+](C)C ZINC000097944324 553769374 /nfs/dbraw/zinc/76/93/74/553769374.db2.gz AMRCWBAVGJPADL-WEZIBTLSSA-N 1 0 565.183 6.079 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000024080670 553788513 /nfs/dbraw/zinc/78/85/13/553788513.db2.gz GHXBTAVFANGKLU-HSZRJFAPSA-N 1 0 515.448 5.076 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000024080985 553788810 /nfs/dbraw/zinc/78/88/10/553788810.db2.gz WTNBJSOZIKWUKK-GDLZYMKVSA-N 1 0 528.649 6.106 50 30 KKEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC=C)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000024116240 553789011 /nfs/dbraw/zinc/78/90/11/553789011.db2.gz BFCQSMJGXRPFGN-HHHXNRCGSA-N 1 0 504.627 5.045 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000024081443 553789111 /nfs/dbraw/zinc/78/91/11/553789111.db2.gz WYWOLRCTHXECBE-GDLZYMKVSA-N 1 0 526.633 5.882 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Br)cc2)cc1C ZINC000024081418 553789175 /nfs/dbraw/zinc/78/91/75/553789175.db2.gz BYCZJOZITKBBHL-DEOSSOPVSA-N 1 0 527.459 5.242 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1OC ZINC000025181029 553804998 /nfs/dbraw/zinc/80/49/98/553804998.db2.gz DVQUSXRLFUFBCO-MHZLTWQESA-N 1 0 508.659 5.574 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000025181063 553805006 /nfs/dbraw/zinc/80/50/06/553805006.db2.gz IELMGSJKKCWHJY-SANMLTNESA-N 1 0 506.643 5.344 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000025181003 553805012 /nfs/dbraw/zinc/80/50/12/553805012.db2.gz DWJFHPODGRRESN-MUUNZHRXSA-N 1 0 504.715 6.855 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(CC)cc1 ZINC000025181353 553805326 /nfs/dbraw/zinc/80/53/26/553805326.db2.gz AGJRHHRGIQYKFK-HHHXNRCGSA-N 1 0 511.106 6.773 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000025181601 553805523 /nfs/dbraw/zinc/80/55/23/553805523.db2.gz PSILKNCZPADEPU-MUUNZHRXSA-N 1 0 538.685 5.583 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000025181790 553805556 /nfs/dbraw/zinc/80/55/56/553805556.db2.gz YQGPCGZQHQZWTG-NDEPHWFRSA-N 1 0 522.705 6.994 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000097953964 553820409 /nfs/dbraw/zinc/82/04/09/553820409.db2.gz ATOBEMJTCHAKDF-GDLZYMKVSA-N 1 0 542.632 5.560 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097966770 553910454 /nfs/dbraw/zinc/91/04/54/553910454.db2.gz NRWVIAGJXNHWAE-SMSORMJASA-N 1 0 564.723 5.898 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000097966815 553910671 /nfs/dbraw/zinc/91/06/71/553910671.db2.gz OTLAWWYCMISDMG-ONOMSOESSA-N 1 0 550.696 5.508 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000097967111 553913878 /nfs/dbraw/zinc/91/38/78/553913878.db2.gz CYOZLAVJWUDNRQ-WJOKGBTCSA-N 1 0 556.703 6.742 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000097968999 553935592 /nfs/dbraw/zinc/93/55/92/553935592.db2.gz HWMFZFKWZUAYTD-PMERELPUSA-N 1 0 558.675 5.511 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCCC(C)C ZINC000097969508 553941899 /nfs/dbraw/zinc/94/18/99/553941899.db2.gz MSUIHJLXHPCUHQ-SMSORMJASA-N 1 0 564.723 5.754 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000097969523 553941976 /nfs/dbraw/zinc/94/19/76/553941976.db2.gz PDYGNIITUIKPGV-HKBQPEDESA-N 1 0 572.702 5.901 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCCC(C)C ZINC000097970148 553949877 /nfs/dbraw/zinc/94/98/77/553949877.db2.gz XZMDZFLREVDGRI-SSEXGKCCSA-N 1 0 580.722 5.592 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCCC(C)C ZINC000097970428 553954147 /nfs/dbraw/zinc/95/41/47/553954147.db2.gz QVOSGLHTZXXRQD-SLGOVJDISA-N 1 0 578.750 6.144 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000097970999 553960287 /nfs/dbraw/zinc/96/02/87/553960287.db2.gz QXWYIWSXXXSXJZ-CHJDUVSTSA-N 1 0 564.723 5.898 50 30 KKEARO CCCCCCCC(=O)Nc1ccc2nc3ccc(NC(=O)CCCCCCC)cc3[n+](-c3ccccc3)c2c1 ZINC000097973085 553968316 /nfs/dbraw/zinc/96/83/16/553968316.db2.gz RITFGKINFUMEFB-UHFFFAOYSA-O 1 0 539.744 8.263 50 30 KKEARO COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000097974531 553968575 /nfs/dbraw/zinc/96/85/75/553968575.db2.gz UNOTXUFIWPRZJX-CEXSRUIHSA-N 1 0 744.826 6.820 50 30 KKEARO COc1cc(Br)c(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccccc2Cl)cc1OC ZINC000098009084 554069386 /nfs/dbraw/zinc/06/93/86/554069386.db2.gz HFWCUJCCCHLHDE-UHFFFAOYSA-N 1 0 571.875 6.051 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000098046375 554138340 /nfs/dbraw/zinc/13/83/40/554138340.db2.gz GMGFNDMDWSCZAY-PMERELPUSA-N 1 0 566.739 6.363 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1 ZINC000098046377 554138384 /nfs/dbraw/zinc/13/83/84/554138384.db2.gz VCVIBXGZJYTLMS-XIFFEERXSA-N 1 0 600.756 6.763 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000098046413 554138609 /nfs/dbraw/zinc/13/86/09/554138609.db2.gz AZDTYRCSSKDBFR-LJAQVGFWSA-N 1 0 552.712 5.973 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1O ZINC000098046404 554138666 /nfs/dbraw/zinc/13/86/66/554138666.db2.gz DHLCLQYPLFVYAT-WJOKGBTCSA-N 1 0 572.702 5.989 50 30 KKEARO OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCC[NH2+]1 ZINC000100124535 554224692 /nfs/dbraw/zinc/22/46/92/554224692.db2.gz ITXPGQOGEYWAKW-MRXNPFEDSA-N 1 0 525.333 6.750 50 30 KKEARO CCCCCOc1ccc(/N=C2/c3ccccc3N(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000100174416 554240130 /nfs/dbraw/zinc/24/01/30/554240130.db2.gz KVQJYRKRDXXHAS-DIGXQUICSA-N 1 0 572.753 7.088 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OCc1ccccc1 ZINC000053306115 554333244 /nfs/dbraw/zinc/33/32/44/554333244.db2.gz SADYBWCGIPEMIQ-SANMLTNESA-N 1 0 539.459 6.021 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccc(Br)c1 ZINC000053319134 554336170 /nfs/dbraw/zinc/33/61/70/554336170.db2.gz QLGIUKWEGBSAQJ-QFIPXVFZSA-N 1 0 527.415 5.124 50 30 KKEARO Cc1cc(F)ccc1[C@H]1C[C@@H]([N@@H+]2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000056898864 554351349 /nfs/dbraw/zinc/35/13/49/554351349.db2.gz XWNBGDJPEXZSQM-VZOBGQTKSA-N 1 0 628.633 6.797 50 30 investigational KKEARO FC(F)(F)c1cc(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2CCC[NH2+]2)cc(C(F)(F)F)c1 ZINC000100388029 554365498 /nfs/dbraw/zinc/36/54/98/554365498.db2.gz TVDWOGHBWBZKTA-MRXNPFEDSA-N 1 0 509.334 7.646 50 30 KKEARO C=C1CC[C@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H]([NH2+][C@H](C)c1ccccc1)C1=CCOC1=O ZINC000059102056 554378461 /nfs/dbraw/zinc/37/84/61/554378461.db2.gz JULIWOLIFLDVRD-OHATUYDSSA-N 1 0 537.697 5.463 50 30 biogenic KKEARO CCCCCCCCCCCCC(=O)N(C[C@@H](C)/C(Nc1ccccc1)=[NH+]/c1ccccc1)c1ccccc1 ZINC000059608864 554411577 /nfs/dbraw/zinc/41/15/77/554411577.db2.gz KYIBCWITQMUASL-SSEXGKCCSA-N 1 0 525.781 9.809 50 30 KKEARO CCCCCCCCCCCCOc1ccc(Br)cc1C(=O)NC(=[NH2+])NC1CCCCCCC1 ZINC000100697278 554451085 /nfs/dbraw/zinc/45/10/85/554451085.db2.gz GJMZGGHCXNNFRF-UHFFFAOYSA-N 1 0 536.599 8.116 50 30 KKEARO CCCCCCCCCCCCCCCCCC(=O)O[C@H](CN1CCCC1=O)C[N+]1(C)CCCCC1 ZINC000100796578 554473892 /nfs/dbraw/zinc/47/38/92/554473892.db2.gz PGARKKYAQUMKCE-GDLZYMKVSA-N 1 0 507.824 7.413 50 30 KKEARO [NH3+]Cc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000060272251 554504691 /nfs/dbraw/zinc/50/46/91/554504691.db2.gz MNOIHTZEQBURKA-UHFFFAOYSA-N 1 0 553.256 7.087 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000101338245 554734848 /nfs/dbraw/zinc/73/48/48/554734848.db2.gz YBDFVAGTYWLQJH-XIFFEERXSA-N 1 0 584.757 7.063 50 30 KKEARO CC(C)(C)c1ccc([C@@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)[NH+]2CCCC2)cc1 ZINC000101360446 554742273 /nfs/dbraw/zinc/74/22/73/554742273.db2.gz XEIORFOULVOWAL-SSEXGKCCSA-N 1 0 555.122 7.992 50 30 KKEARO CC[NH+](CC)[C@@H](CNc1oc(-c2ccc(OCc3ccccc3Cl)cc2)nc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000101360393 554742281 /nfs/dbraw/zinc/74/22/81/554742281.db2.gz RQCFDRJJNIVBQZ-PMERELPUSA-N 1 0 557.138 8.238 50 30 KKEARO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(c4cc(C)cc(Cl)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101671311 554824699 /nfs/dbraw/zinc/82/46/99/554824699.db2.gz OWTNSYHQBBCHRP-BANVDVKSSA-N 1 0 554.046 5.228 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccc(Br)c1 ZINC000102169117 554890856 /nfs/dbraw/zinc/89/08/56/554890856.db2.gz XSTYVJNNFGKPBB-NXLSWJSLSA-N 1 0 529.475 5.166 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C ZINC000102175489 554892288 /nfs/dbraw/zinc/89/22/88/554892288.db2.gz CVBNTNSUQSBGKA-MIOXIQPJSA-N 1 0 528.649 5.805 50 30 KKEARO CN1CCN([C@H]2/C(=N\C34CC5CC(CC(C5)C3)C4)N(c3cccc(C(F)(F)F)c3)C(=S)C2(C)C)CC1 ZINC000102221982 554899341 /nfs/dbraw/zinc/89/93/41/554899341.db2.gz NDLGZQOUHSGIGJ-DHLMGKHISA-N 1 0 518.693 5.862 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102494683 554940335 /nfs/dbraw/zinc/94/03/35/554940335.db2.gz SNDNYGFXULUPKD-WGGXKBPPSA-N 1 0 544.648 5.052 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102500880 554942872 /nfs/dbraw/zinc/94/28/72/554942872.db2.gz JOECEJDMJBREFF-TXTDGAROSA-N 1 0 543.620 5.246 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000102502681 554943671 /nfs/dbraw/zinc/94/36/71/554943671.db2.gz MWARLKIFCDLEON-SBXHHDGASA-N 1 0 519.469 5.854 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000102502674 554943782 /nfs/dbraw/zinc/94/37/82/554943782.db2.gz MWARLKIFCDLEON-NXLSWJSLSA-N 1 0 519.469 5.854 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102507003 554944944 /nfs/dbraw/zinc/94/49/44/554944944.db2.gz AJRIINFKTVJCCX-DFXXOVSGSA-N 1 0 514.622 5.559 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Br)c2)c(C)c1 ZINC000102508968 554945706 /nfs/dbraw/zinc/94/57/06/554945706.db2.gz GNPCLJMWOBLQAC-NXLSWJSLSA-N 1 0 529.475 5.310 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000102511799 554946499 /nfs/dbraw/zinc/94/64/99/554946499.db2.gz CPIBWQVHGZSFER-VEZPTTSMSA-N 1 0 558.675 5.355 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000102527461 554952519 /nfs/dbraw/zinc/95/25/19/554952519.db2.gz WVFCFHYPMBELKA-MIOXIQPJSA-N 1 0 544.648 5.052 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OCc1ccccc1 ZINC000102528624 554953072 /nfs/dbraw/zinc/95/30/72/554953072.db2.gz OHZGZKHENBCQTL-CZNAVJSXSA-N 1 0 539.459 5.864 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(C)cc1 ZINC000102542661 554958199 /nfs/dbraw/zinc/95/81/99/554958199.db2.gz ZMGKTKZJBNOEIR-MIOXIQPJSA-N 1 0 512.650 5.646 50 30 KKEARO CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000102559059 554966508 /nfs/dbraw/zinc/96/65/08/554966508.db2.gz XSXNQXRMWJAXCP-TXTDGAROSA-N 1 0 536.669 5.180 50 30 KKEARO CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000102643863 554991244 /nfs/dbraw/zinc/99/12/44/554991244.db2.gz GNYDGDLTTYILLT-WMRKGWLDSA-N 1 0 520.670 5.343 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000102690673 555008310 /nfs/dbraw/zinc/00/83/10/555008310.db2.gz ZOEQREZWROBEOD-TXTDGAROSA-N 1 0 533.068 5.991 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccccc3F)cc2)c1 ZINC000102721706 555020340 /nfs/dbraw/zinc/02/03/40/555020340.db2.gz OSYBVVMLYBFPEP-UUALVTFQSA-N 1 0 502.586 5.087 50 30 KKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102722724 555020702 /nfs/dbraw/zinc/02/07/02/555020702.db2.gz FPNVPYRNFMOTNS-QMMFTLRZSA-N 1 0 526.677 5.900 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccc(Cl)c(Cl)c3)cc2)c1 ZINC000102726081 555021898 /nfs/dbraw/zinc/02/18/98/555021898.db2.gz CPGGMHKAOPLPJH-CZNAVJSXSA-N 1 0 539.459 5.864 50 30 KKEARO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000102858578 555089397 /nfs/dbraw/zinc/08/93/97/555089397.db2.gz FHQXPMQBJZUPRA-HXUDZCJASA-N 1 0 534.697 5.733 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000102872250 555103015 /nfs/dbraw/zinc/10/30/15/555103015.db2.gz CIGKVBGIEOQLDS-QMMFTLRZSA-N 1 0 580.722 5.579 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000102880617 555109580 /nfs/dbraw/zinc/10/95/80/555109580.db2.gz HWIVJZAKSPXJMJ-AHPONGEQSA-N 1 0 572.702 5.745 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000102882950 555111363 /nfs/dbraw/zinc/11/13/63/555111363.db2.gz QNEPBZKDRPXMKR-POONJALHSA-N 1 0 598.740 6.141 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000102888993 555122962 /nfs/dbraw/zinc/12/29/62/555122962.db2.gz HFCPKNHJNHXJKS-ZORLYMSLSA-N 1 0 586.685 5.199 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102892910 555129582 /nfs/dbraw/zinc/12/95/82/555129582.db2.gz LLDJISRUVQJMTB-FCLPXNLHSA-N 1 0 540.660 5.956 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000102893615 555131384 /nfs/dbraw/zinc/13/13/84/555131384.db2.gz HRJILUSBJGYUSW-PLQDCEFPSA-N 1 0 584.713 5.751 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCCC(C)C ZINC000102893703 555131391 /nfs/dbraw/zinc/13/13/91/555131391.db2.gz VQIZUEVWBAPZDP-BBHPREIXSA-N 1 0 578.750 5.987 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000102899464 555139138 /nfs/dbraw/zinc/13/91/38/555139138.db2.gz VSWUGZXIXJREBI-WGGXKBPPSA-N 1 0 566.695 5.189 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1O ZINC000102899777 555139646 /nfs/dbraw/zinc/13/96/46/555139646.db2.gz DEUHXVHJZIEMOY-VEZPTTSMSA-N 1 0 558.675 5.442 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000102925681 555149912 /nfs/dbraw/zinc/14/99/12/555149912.db2.gz SDIMZLRYNBVNSA-QOISPNJLSA-N 1 0 540.660 5.353 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102926963 555151674 /nfs/dbraw/zinc/15/16/74/555151674.db2.gz JWXKYQSGGBSRNZ-TXTDGAROSA-N 1 0 567.513 6.644 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000102927003 555151687 /nfs/dbraw/zinc/15/16/87/555151687.db2.gz BDSXDCVUVNEPRY-PLQDCEFPSA-N 1 0 584.713 5.751 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000102927008 555151736 /nfs/dbraw/zinc/15/17/36/555151736.db2.gz BDSXDCVUVNEPRY-ZAOVDLIJSA-N 1 0 584.713 5.751 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000102927014 555151744 /nfs/dbraw/zinc/15/17/44/555151744.db2.gz BDSXDCVUVNEPRY-VIDUVWHZSA-N 1 0 584.713 5.751 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000102926988 555151747 /nfs/dbraw/zinc/15/17/47/555151747.db2.gz JOKRTNGYCLXDHA-OHIHJGSSSA-N 1 0 554.687 5.743 50 30 KKEARO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2C)C[C@@H]1C ZINC000102996159 555195724 /nfs/dbraw/zinc/19/57/24/555195724.db2.gz KELPGJRNJIWNQE-FKAPRUDGSA-N 1 0 523.787 6.204 50 30 KKEARO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)C[C@H]1C ZINC000102996156 555195815 /nfs/dbraw/zinc/19/58/15/555195815.db2.gz BGSCYCIUWSYCGQ-HLADLETHSA-N 1 0 509.760 5.896 50 30 KKEARO CCCCCCCCCCCC(=O)N(CCCOC)Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1 ZINC000102999744 555199471 /nfs/dbraw/zinc/19/94/71/555199471.db2.gz SZRVQXGYUZJLFX-UHFFFAOYSA-N 1 0 553.836 6.609 50 30 KKEARO CCCCCCCCS(=O)(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000103013459 555207883 /nfs/dbraw/zinc/20/78/83/555207883.db2.gz DNRIEEFASLTSNN-MUUNZHRXSA-N 1 0 549.778 5.059 50 30 KKEARO O=C(Nc1ccc2[nH]cc(CC[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1)c1cc(C(F)(F)F)ccc1F ZINC000103178112 555328054 /nfs/dbraw/zinc/32/80/54/555328054.db2.gz VTWUXZWTCLNFFB-UHFFFAOYSA-N 1 0 578.532 6.962 50 30 KKEARO CCOC(=O)c1c2cc(Oc3nccc(Nc4ccccc4)c3C#N)ccc2n(-c2ccc(C)cc2)c1C[NH+](C)C ZINC000135626665 571448626 /nfs/dbraw/zinc/44/86/26/571448626.db2.gz FNFZXZGUWBYJON-UHFFFAOYSA-N 1 0 545.643 6.980 50 30 KKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cc(OC)c(O)c(OC)c2)CC1 ZINC000299779889 572136360 /nfs/dbraw/zinc/13/63/60/572136360.db2.gz AUXCXXAJEZRPIB-UHFFFAOYSA-N 1 0 515.079 5.512 50 30 KKEARO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CC(=O)c2ccc(Cl)cc2)cc1OC ZINC000245225945 572203098 /nfs/dbraw/zinc/20/30/98/572203098.db2.gz AUAAOODRGZRAIL-XJFCNFDWSA-N 1 0 511.038 5.544 50 30 KKEARO C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1C[C@H](C1=CCOC1=O)[NH+]1CCN(c2ccccc2F)CC1 ZINC000250604817 572259157 /nfs/dbraw/zinc/25/91/57/572259157.db2.gz ANBNJZPPIQCICX-YBBAAJRUSA-N 1 0 596.740 5.073 50 30 KKEARO COc1c2c(cc3c1[C@H](C#C[C@]1(O)C[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]4(C)C1)N(C)CC3)OCO2 ZINC000253531163 572298763 /nfs/dbraw/zinc/29/87/63/572298763.db2.gz MCUPXNVFHLLYNR-ZPRLKFAGSA-N 1 0 531.693 5.219 50 30 KKEARO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)[N@H+](C)C[C@@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533864 572299614 /nfs/dbraw/zinc/29/96/14/572299614.db2.gz SWIPWMRPXBNGGV-ODJLLEMGSA-N 1 0 643.913 6.499 50 30 KKEARO COc1ccc(C(=O)C[N@+]2(C)CCc3c4ccc5cc(OC)c(OC)cc5c4c(OC)c(OC)c3C2)cc1 ZINC000824646395 717191807 /nfs/dbraw/zinc/19/18/07/717191807.db2.gz RYOCRYOBIMEABV-JGCGQSQUSA-N 1 0 516.614 5.422 50 30 KKEARO C/C=C1/C[N@@+]2(CC(=O)c3c(C)n(C)c4ccc(OC)cc43)CC[C@]34c5ccccc5NC3=C(C=O)[C@H]1C[C@@H]42 ZINC000524729789 1069827732 /nfs/dbraw/zinc/82/77/32/1069827732.db2.gz JHXSOVKEUFUIFY-MIYIBFGCSA-O 1 0 508.642 5.713 50 30 KKEARO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000101292063 1070955884 /nfs/dbraw/zinc/95/58/84/1070955884.db2.gz QVSAXPHWDZSNGS-HATVSKDLSA-N 1 0 552.630 6.233 50 30 KKEARO C=CCOc1ccccc1C(O)=C1[C@@H](C(=O)C(C)(C)C)N2C=Cc3ccccc3[C@@H]2[C@@]12c1ccccc1NC2=O ZINC000101341755 1070957544 /nfs/dbraw/zinc/95/75/44/1070957544.db2.gz SWXMYIQSHYQROL-ZULBXXEESA-N 1 0 532.640 5.965 50 30 KKEARO Cc1ccc(N2C(=O)c3ccccc3C(=CNc3sc4c(c3C#N)CC(C)(C)[NH2+]C4(C)C)C2=O)cc1C ZINC000033014922 1071194767 /nfs/dbraw/zinc/19/47/67/1071194767.db2.gz QUNXWTGLTRWYPV-LFVJCYFKSA-N 1 0 510.663 6.036 50 30 KKEARO CC[N@@H+]1CCC[C@H]1CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=Nc1ccc(OC)cc1 ZINC000254296040 1072844880 /nfs/dbraw/zinc/84/48/80/1072844880.db2.gz XBTAQGWXKUEPFQ-AHSRBVRBSA-N 1 0 527.690 6.363 50 30 KKEARO CC[N@@H+]1CCC[C@H]1CN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)SC1=Nc1ccc(OC)cc1 ZINC000254296042 1072845156 /nfs/dbraw/zinc/84/51/56/1072845156.db2.gz XBTAQGWXKUEPFQ-BUVIDBDQSA-N 1 0 527.690 6.363 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000000703216 551530907 /nfs/dbraw/zinc/53/09/07/551530907.db2.gz YGQUCWINLRGZHC-PBBNMVCDSA-N 1 0 550.696 5.364 50 30 KKEARO O=C(/C=C/c1cn(-c2nc3ccc(Br)cc3c(-c3ccccc3)n2)[n+](-c2ccccc2)c1)c1ccccc1 ZINC000001952428 551735381 /nfs/dbraw/zinc/73/53/81/551735381.db2.gz SYWRTDHYSPHGLT-KNTRCKAVSA-N 1 0 558.459 7.023 50 30 KKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)c1Cc1ccccc1 ZINC000005297464 552496835 /nfs/dbraw/zinc/49/68/35/552496835.db2.gz LSALUVMSERJOIB-UHFFFAOYSA-N 1 0 515.705 6.349 50 30 KKEARO O=C(/C=C/c1cn(C[C@H](O)C[NH2+]CCc2c[nH]c3ccccc23)c2ccccc12)c1ccc(Br)cc1 ZINC000008770134 553140710 /nfs/dbraw/zinc/14/07/10/553140710.db2.gz HPJPAZZWXYVWKE-IGQYLQMFSA-N 1 0 542.477 5.974 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)ccc1OCc1ccccc1 ZINC000008838035 553164791 /nfs/dbraw/zinc/16/47/91/553164791.db2.gz PCJNAVOPEDOKRW-HHHXNRCGSA-N 1 0 502.586 5.243 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Br)cc1 ZINC000008903221 553182765 /nfs/dbraw/zinc/18/27/65/553182765.db2.gz ZWJYMYLFFOQPLO-XMMPIXPASA-N 1 0 529.475 5.322 50 30 KKEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000008922446 553190227 /nfs/dbraw/zinc/19/02/27/553190227.db2.gz BNKMIUICSYRHSS-MHZLTWQESA-N 1 0 500.595 5.326 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000009046604 553204040 /nfs/dbraw/zinc/20/40/40/553204040.db2.gz ARDJRIWMJWEEDY-UUALVTFQSA-N 1 0 524.658 5.035 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Br)c2)c(C)c1 ZINC000009065386 553205891 /nfs/dbraw/zinc/20/58/91/553205891.db2.gz BJHQCUOWCUHJRY-XMMPIXPASA-N 1 0 529.475 5.466 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(F)cc1 ZINC000009184833 553216842 /nfs/dbraw/zinc/21/68/42/553216842.db2.gz DGUNORLKOJDWLM-TXTDGAROSA-N 1 0 516.613 5.477 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C(C)C)cc1 ZINC000009186665 553217693 /nfs/dbraw/zinc/21/76/93/553217693.db2.gz LZWYKHKYIYOQQR-CJJGVWJISA-N 1 0 504.627 5.718 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000009186666 553217709 /nfs/dbraw/zinc/21/77/09/553217709.db2.gz LZWYKHKYIYOQQR-CZNAVJSXSA-N 1 0 504.627 5.718 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Br)c1 ZINC000009234764 553224948 /nfs/dbraw/zinc/22/49/48/553224948.db2.gz QZUIREQZYPTTFO-AYWGPLOBSA-N 1 0 511.416 5.349 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009270908 553230502 /nfs/dbraw/zinc/23/05/02/553230502.db2.gz HYOQMWCBCQECSE-MHZLTWQESA-N 1 0 529.593 5.012 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Br)c2)cc1C ZINC000009273264 553232214 /nfs/dbraw/zinc/23/22/14/553232214.db2.gz UGEKGIORQJMUFD-DEOSSOPVSA-N 1 0 529.475 5.466 50 30 KKEARO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000009312952 553240738 /nfs/dbraw/zinc/24/07/38/553240738.db2.gz PAVMNULEVWRBCP-ONOMSOESSA-N 1 0 526.633 5.119 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009354470 553246023 /nfs/dbraw/zinc/24/60/23/553246023.db2.gz JYIFDXNJARNUPN-JEPDFCTISA-N 1 0 520.670 5.343 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccc(Cl)cc3)cc2)c1 ZINC000009460813 553266937 /nfs/dbraw/zinc/26/69/37/553266937.db2.gz VTYUUAYYGPBBMT-AREMUKBSSA-N 1 0 505.014 5.367 50 30 KKEARO CC(C)(C)c1ccc(C(=O)ONC(=[NH2+])Cc2ccc(OCc3ncc(C(F)(F)F)cc3Cl)cc2)cc1 ZINC000012369882 553360084 /nfs/dbraw/zinc/36/00/84/553360084.db2.gz UETKNJFMCLKBRA-UHFFFAOYSA-N 1 0 519.951 6.302 50 30 KKEARO Cc1cc([C@@H](C#N)c2nc3ccccc3o2)nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000012558514 553393680 /nfs/dbraw/zinc/39/36/80/553393680.db2.gz CNYLHLZSQFLKHJ-RUZDIDTESA-N 1 0 500.606 5.493 50 30 KKEARO C=CCc1ccc(OCc2ccc(C(=O)Nc3nc4ccccc4n3CC[NH+](CC)CC)o2)c(OC)c1 ZINC000013640739 553479315 /nfs/dbraw/zinc/47/93/15/553479315.db2.gz GSVWOMXXMCLLCG-UHFFFAOYSA-N 1 0 502.615 5.540 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000016731039 553576904 /nfs/dbraw/zinc/57/69/04/553576904.db2.gz CQPXIWQZHLFMSJ-HHHXNRCGSA-N 1 0 508.659 5.574 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1Cl ZINC000016733470 553578066 /nfs/dbraw/zinc/57/80/66/553578066.db2.gz RMNUFMWEEXCCFD-JOCHJYFZSA-N 1 0 525.860 5.966 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000016742166 553580185 /nfs/dbraw/zinc/58/01/85/553580185.db2.gz RPMLSVQTDRRVFP-NDEPHWFRSA-N 1 0 510.590 6.145 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020130098 553591347 /nfs/dbraw/zinc/59/13/47/553591347.db2.gz HOHLABLIEHGWCF-LJAQVGFWSA-N 1 0 528.649 5.503 50 30 KKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020130673 553591437 /nfs/dbraw/zinc/59/14/37/553591437.db2.gz DKWGRDPKKOOTRC-GDLZYMKVSA-N 1 0 512.650 5.666 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Br)c1 ZINC000020149983 553594944 /nfs/dbraw/zinc/59/49/44/553594944.db2.gz ABPAKMOIKAEBTM-HSZRJFAPSA-N 1 0 511.416 5.506 50 30 KKEARO C[C@@H]1CC[C@H]2[C@@H](C[NH+]3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000070680915 553604674 /nfs/dbraw/zinc/60/46/74/553604674.db2.gz JVOACOFERVOSGC-VHDMSTETSA-N 1 0 515.694 5.160 50 30 biogenic KKEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+]([C@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000019202485 553612771 /nfs/dbraw/zinc/61/27/71/553612771.db2.gz LLJXFFJGMGLGNS-SSEXGKCCSA-N 1 0 520.080 6.795 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020219489 553615084 /nfs/dbraw/zinc/61/50/84/553615084.db2.gz AXFIBDUDFFKGSY-SANMLTNESA-N 1 0 502.659 5.250 50 30 KKEARO Cc1ccccc1OCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020228299 553616320 /nfs/dbraw/zinc/61/63/20/553616320.db2.gz HHLZOMGEWUEZGC-AREMUKBSSA-N 1 0 520.651 5.044 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020229541 553616720 /nfs/dbraw/zinc/61/67/20/553616720.db2.gz YNXHEWHMNGSMFJ-MHZLTWQESA-N 1 0 524.658 5.193 50 30 KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020229543 553616811 /nfs/dbraw/zinc/61/68/11/553616811.db2.gz YNXHEWHMNGSMFJ-HHHXNRCGSA-N 1 0 524.658 5.193 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000020230098 553617031 /nfs/dbraw/zinc/61/70/31/553617031.db2.gz KQUITVZBGFOQLS-DEOSSOPVSA-N 1 0 501.023 5.058 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000020229806 553617087 /nfs/dbraw/zinc/61/70/87/553617087.db2.gz KGWDMIXPJLPUQJ-HHHXNRCGSA-N 1 0 506.643 5.349 50 30 KKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020232827 553618643 /nfs/dbraw/zinc/61/86/43/553618643.db2.gz JFGPXLGWIJFBKS-SSEXGKCCSA-N 1 0 526.677 6.057 50 30 KKEARO C[C@@H](NC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)C[N@H+](C)CC2)C12CC3CC(CC(C3)C1)C2 ZINC000019851541 553624113 /nfs/dbraw/zinc/62/41/13/553624113.db2.gz WIBZQZSWLRTIOI-LREROPASSA-N 1 0 506.741 5.483 50 30 KKEARO C[C@H](NC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)C[N@H+](C)CC2)C12CC3CC(CC(C3)C1)C2 ZINC000019851544 553624171 /nfs/dbraw/zinc/62/41/71/553624171.db2.gz WIBZQZSWLRTIOI-BBXRDKHSSA-N 1 0 506.741 5.483 50 30 KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020263404 553629454 /nfs/dbraw/zinc/62/94/54/553629454.db2.gz KIMNRGKJQMGGCI-HSZRJFAPSA-N 1 0 515.448 5.158 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OCC)c(OCC)c2)cc1 ZINC000020264509 553629800 /nfs/dbraw/zinc/62/98/00/553629800.db2.gz JDAAODUKJMKNBA-MHZLTWQESA-N 1 0 524.658 5.193 50 30 KKEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020265755 553630030 /nfs/dbraw/zinc/63/00/30/553630030.db2.gz SMOLTBRPNVHNNT-MHZLTWQESA-N 1 0 506.643 5.349 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000020290270 553634906 /nfs/dbraw/zinc/63/49/06/553634906.db2.gz XNBYBBZLBZLBOC-MMTVBGGISA-N 1 0 536.669 5.118 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000019938464 553637801 /nfs/dbraw/zinc/63/78/01/553637801.db2.gz MYWUOWDPVOUNCK-HRFSGMKKSA-N 1 0 506.643 5.109 50 30 KKEARO Cc1ccc2nc(-c3ccc(N4C(=O)C[n+]5ccccc5[C@@H]4C(=O)Nc4c(C)cccc4C)cc3)sc2c1 ZINC000020322566 553637862 /nfs/dbraw/zinc/63/78/62/553637862.db2.gz VMBAIOLAEMUDNO-GDLZYMKVSA-O 1 0 519.650 5.903 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020324598 553638531 /nfs/dbraw/zinc/63/85/31/553638531.db2.gz SCAKBABEYSDZKR-PZGXJGMVSA-N 1 0 534.697 5.889 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000020325018 553638823 /nfs/dbraw/zinc/63/88/23/553638823.db2.gz UCGZOXBXFICVOI-PIIWDFAUSA-N 1 0 536.669 5.118 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(Br)cc1 ZINC000020331705 553639830 /nfs/dbraw/zinc/63/98/30/553639830.db2.gz HLXFEQNOBONSRS-BXKMTCNYSA-N 1 0 527.459 5.083 50 30 KKEARO CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020357930 553642607 /nfs/dbraw/zinc/64/26/07/553642607.db2.gz IKYQLONPKGFANT-CCLHPLFOSA-N 1 0 506.643 5.109 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(F)cc1 ZINC000020394562 553645339 /nfs/dbraw/zinc/64/53/39/553645339.db2.gz JIVATQVYRMMPCL-HHHXNRCGSA-N 1 0 502.586 5.325 50 30 KKEARO CCCC[NH+](CCCC)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21 ZINC000020439326 553649082 /nfs/dbraw/zinc/64/90/82/553649082.db2.gz XEMPBZUWBDNOMF-BEWKRWDNSA-N 1 0 511.504 6.563 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020057940 553671333 /nfs/dbraw/zinc/67/13/33/553671333.db2.gz MHGLXONIBVJMBX-MHZLTWQESA-N 1 0 508.659 5.349 50 30 KKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12 ZINC000020609741 553678459 /nfs/dbraw/zinc/67/84/59/553678459.db2.gz IETVWEAXJASMJR-VHYWMORQSA-N 1 0 519.129 6.361 50 30 biogenic KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000020082472 553681825 /nfs/dbraw/zinc/68/18/25/553681825.db2.gz BHYNVULDPJZXOS-RUZDIDTESA-N 1 0 533.496 6.257 50 30 KKEARO COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CC[NH+](C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000022448983 553742406 /nfs/dbraw/zinc/74/24/06/553742406.db2.gz UBPYILGKFZZVDX-UHFFFAOYSA-N 1 0 530.456 5.190 50 30 fda KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000024081440 553789127 /nfs/dbraw/zinc/78/91/27/553789127.db2.gz WYWOLRCTHXECBE-LJAQVGFWSA-N 1 0 526.633 5.882 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000025180978 553805053 /nfs/dbraw/zinc/80/50/53/553805053.db2.gz WBJWNGAWBJFYNC-VWLOTQADSA-N 1 0 527.503 6.320 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000025181185 553805231 /nfs/dbraw/zinc/80/52/31/553805231.db2.gz SFCHIXPHEUXUSM-NDEPHWFRSA-N 1 0 522.686 5.883 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(CC)cc1 ZINC000025181344 553805244 /nfs/dbraw/zinc/80/52/44/553805244.db2.gz AGJRHHRGIQYKFK-MHZLTWQESA-N 1 0 511.106 6.773 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000025181170 553805265 /nfs/dbraw/zinc/80/52/65/553805265.db2.gz SMTPGMYKEAECDK-NDEPHWFRSA-N 1 0 522.686 5.883 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccnc1 ZINC000025181744 553805559 /nfs/dbraw/zinc/80/55/59/553805559.db2.gz NLVPIWAQPXBGID-XMMPIXPASA-N 1 0 528.491 5.715 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccc(OC)c1 ZINC000026532428 553819178 /nfs/dbraw/zinc/81/91/78/553819178.db2.gz QNWYUTSFSBQLBM-GDLZYMKVSA-N 1 0 528.649 5.584 50 30 KKEARO COC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000097954187 553821950 /nfs/dbraw/zinc/82/19/50/553821950.db2.gz ZJYPQCZJFRPUSO-UHFFFAOYSA-N 1 0 543.671 5.685 50 30 KKEARO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@@H](c1ccccc1)[NH+]1CCCCC1 ZINC000032624553 553870531 /nfs/dbraw/zinc/87/05/31/553870531.db2.gz NPQGZSQNYFSZOI-NDEPHWFRSA-N 1 0 513.041 7.085 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000097966952 553912347 /nfs/dbraw/zinc/91/23/47/553912347.db2.gz ZIEXDHHBHIUBOP-PMERELPUSA-N 1 0 558.675 5.511 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000097967019 553913111 /nfs/dbraw/zinc/91/31/11/553913111.db2.gz ZJXVTXBFNRFXJP-CHJDUVSTSA-N 1 0 564.723 5.898 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1O ZINC000097967230 553915393 /nfs/dbraw/zinc/91/53/93/553915393.db2.gz OEMNEIBEDHJJEO-PMERELPUSA-N 1 0 558.675 5.598 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000097969016 553935875 /nfs/dbraw/zinc/93/58/75/553935875.db2.gz RXHWHNDZUNTURO-LGGPFLRQSA-N 1 0 550.696 5.508 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097969389 553940348 /nfs/dbraw/zinc/94/03/48/553940348.db2.gz JGZNMGZEQTVFNE-PMERELPUSA-N 1 0 580.722 5.736 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000097969527 553941877 /nfs/dbraw/zinc/94/18/77/553941877.db2.gz OPHSBNJCPRDREJ-IPBJYNAHSA-N 1 0 578.750 6.288 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000097970712 553957792 /nfs/dbraw/zinc/95/77/92/553957792.db2.gz UONLZGRXUOYOAO-LJAQVGFWSA-N 1 0 566.695 5.346 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(Cl)cc1Cl ZINC000097970922 553959632 /nfs/dbraw/zinc/95/96/32/553959632.db2.gz MGXGBAZCRWJPQB-MUUNZHRXSA-N 1 0 567.513 6.801 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000097970927 553959640 /nfs/dbraw/zinc/95/96/40/553959640.db2.gz WNXOQSIFNYBERH-FWUCURJTSA-N 1 0 554.687 5.899 50 30 KKEARO CCOC(=O)c1ccc(N2C(=O)c3ccccc3C(=CNc3sc4c(c3C#N)CC(C)(C)[NH2+]C4(C)C)C2=O)cc1 ZINC000097980576 553989846 /nfs/dbraw/zinc/98/98/46/553989846.db2.gz VRQLPCAHMHSHGC-ULJHMMPZSA-N 1 0 554.672 5.596 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000098046418 554138583 /nfs/dbraw/zinc/13/85/83/554138583.db2.gz VLHICEPXXCEYRZ-PSXMRANNSA-N 1 0 669.218 7.817 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000098046417 554138596 /nfs/dbraw/zinc/13/85/96/554138596.db2.gz YWVTZMXUOIJXAI-DHUJRADRSA-N 1 0 622.737 7.294 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000098046395 554138658 /nfs/dbraw/zinc/13/86/58/554138658.db2.gz CKTOUZCOAWPEEG-HKBQPEDESA-N 1 0 556.703 6.968 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000098046431 554138890 /nfs/dbraw/zinc/13/88/90/554138890.db2.gz GBICNVDBWAFUDC-YTTGMZPUSA-N 1 0 586.729 6.292 50 30 KKEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc21 ZINC000100038118 554191526 /nfs/dbraw/zinc/19/15/26/554191526.db2.gz IQMKPBFOEWWDIQ-ZRJNXXGPSA-N 1 0 594.625 7.205 50 30 KKEARO O=C1C[C@@H](SC(=NCc2ccc3c(c2)OCO3)Nc2ccccc2)C(=O)N1c1ccc(OC(F)(F)F)cc1 ZINC000100090343 554210672 /nfs/dbraw/zinc/21/06/72/554210672.db2.gz UTDSJHSCOFBLQR-JOCHJYFZSA-N 1 0 543.523 5.157 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000053319173 554336541 /nfs/dbraw/zinc/33/65/41/554336541.db2.gz YZZUGFSKWBIGIZ-AREMUKBSSA-N 1 0 539.459 6.021 50 30 KKEARO C=C1CC[C@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@@H]([NH2+][C@@H](C)c1ccccc1)C1=CCOC1=O ZINC000059102057 554378477 /nfs/dbraw/zinc/37/84/77/554378477.db2.gz JULIWOLIFLDVRD-JHNBNOERSA-N 1 0 537.697 5.463 50 30 biogenic KKEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc21 ZINC000101277979 554704530 /nfs/dbraw/zinc/70/45/30/554704530.db2.gz IQMKPBFOEWWDIQ-FRSFCCSCSA-N 1 0 594.625 7.205 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000101338293 554734765 /nfs/dbraw/zinc/73/47/65/554734765.db2.gz HMILSKNULPXPMC-UUWRZZSWSA-N 1 0 614.783 7.009 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(C)cc3)cc2)[C@@H]1c1cccc(OC)c1 ZINC000101338227 554734876 /nfs/dbraw/zinc/73/48/76/554734876.db2.gz CQIYQYAXOBCWKU-PMERELPUSA-N 1 0 542.676 5.893 50 30 KKEARO CC(C)CN(C[C@H]1C[N@H+](Cc2ccccc2C(F)(F)F)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000102096966 554879695 /nfs/dbraw/zinc/87/96/95/554879695.db2.gz RUIYJHFRUHGXNR-SHQCIBLASA-N 1 0 580.588 7.877 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OCC(C)C ZINC000102175165 554891649 /nfs/dbraw/zinc/89/16/49/554891649.db2.gz FDDYDUZWVLVULY-ZHHPLPSFSA-N 1 0 505.442 5.320 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C ZINC000102175478 554892246 /nfs/dbraw/zinc/89/22/46/554892246.db2.gz SRDOJJOERRCHGH-QMMFTLRZSA-N 1 0 542.676 6.196 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OCc1ccccc1 ZINC000102490944 554939118 /nfs/dbraw/zinc/93/91/18/554939118.db2.gz MPILBNJUMMJQJD-UUALVTFQSA-N 1 0 553.486 6.254 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102500867 554942835 /nfs/dbraw/zinc/94/28/35/554942835.db2.gz JOECEJDMJBREFF-DFXXOVSGSA-N 1 0 543.620 5.246 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000102502448 554943733 /nfs/dbraw/zinc/94/37/33/554943733.db2.gz RVEBPKCFPBDZOP-ZORLYMSLSA-N 1 0 572.702 5.745 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102516913 554948231 /nfs/dbraw/zinc/94/82/31/554948231.db2.gz RXQZOVSWFNAPNV-QMMFTLRZSA-N 1 0 540.704 6.245 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102516922 554948269 /nfs/dbraw/zinc/94/82/69/554948269.db2.gz RXQZOVSWFNAPNV-VEZPTTSMSA-N 1 0 540.704 6.245 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccc(Br)c1 ZINC000102525114 554951625 /nfs/dbraw/zinc/95/16/25/554951625.db2.gz MJFKREJTFGCNFB-ONQGDUAMSA-N 1 0 563.492 5.710 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)ccc1OCc1ccccc1 ZINC000102527202 554952545 /nfs/dbraw/zinc/95/25/45/554952545.db2.gz MOOBWTUHHYDUEU-ONQGDUAMSA-N 1 0 502.586 5.087 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102530322 554953698 /nfs/dbraw/zinc/95/36/98/554953698.db2.gz NWMXWKGSCLIUFA-ONQGDUAMSA-N 1 0 506.687 5.845 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1O ZINC000102543869 554958472 /nfs/dbraw/zinc/95/84/72/554958472.db2.gz UDWBAGJJVUCZLA-QMMFTLRZSA-N 1 0 558.675 5.442 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000102551331 554962021 /nfs/dbraw/zinc/96/20/21/554962021.db2.gz TZBFTJNGROORMA-DFXXOVSGSA-N 1 0 536.669 5.180 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000102650993 554995857 /nfs/dbraw/zinc/99/58/57/554995857.db2.gz RPLYWORLYARGHG-OHIHJGSSSA-N 1 0 554.687 5.743 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(Cl)cc3)cc2)c1 ZINC000102695816 555011075 /nfs/dbraw/zinc/01/10/75/555011075.db2.gz GKECRODLVFRABR-ONQGDUAMSA-N 1 0 519.041 5.601 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000102697402 555011968 /nfs/dbraw/zinc/01/19/68/555011968.db2.gz WUMRYPWAFNNUHR-DFXXOVSGSA-N 1 0 533.068 5.991 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102705497 555014331 /nfs/dbraw/zinc/01/43/31/555014331.db2.gz XZMXKBFWCPDJQC-WGGXKBPPSA-N 1 0 528.649 5.346 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102875695 555105848 /nfs/dbraw/zinc/10/58/48/555105848.db2.gz BSPOVRIHIHCGKY-YMMFOPJESA-N 1 0 517.453 5.470 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102881217 555109863 /nfs/dbraw/zinc/10/98/63/555109863.db2.gz TXJVYEKXZXKWBV-DFXXOVSGSA-N 1 0 520.714 6.091 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCc1ccccc1 ZINC000102887552 555119631 /nfs/dbraw/zinc/11/96/31/555119631.db2.gz MUPNEXMLSDCSTK-QZDFLZESSA-N 1 0 570.686 5.361 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102927247 555151951 /nfs/dbraw/zinc/15/19/51/555151951.db2.gz QVMPHRYIRSRGQF-WGGXKBPPSA-N 1 0 526.677 5.855 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OCC)cc2)cc1C ZINC000102930519 555157381 /nfs/dbraw/zinc/15/73/81/555157381.db2.gz BLOKKMKNHISNHE-ONQGDUAMSA-N 1 0 508.659 5.336 50 30 KKEARO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000102933322 555160472 /nfs/dbraw/zinc/16/04/72/555160472.db2.gz CGUSSGNRMNYUGO-JEPDFCTISA-N 1 0 520.670 5.343 50 30 KKEARO CCCCCCCCC(=O)N1CCCN(C(=O)CN2CCc3sccc3[C@@H]2c2ccccc2C)CC1 ZINC000102996034 555195435 /nfs/dbraw/zinc/19/54/35/555195435.db2.gz WPZXUWQHDBIBJF-PMERELPUSA-N 1 0 509.760 5.816 50 30 KKEARO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)C[C@@H]1C ZINC000102996149 555195736 /nfs/dbraw/zinc/19/57/36/555195736.db2.gz SLNVVGBUZQPBNY-JHOBJCJYSA-N 1 0 527.750 6.035 50 30 KKEARO CCCCCCCCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)CC1 ZINC000102999884 555199806 /nfs/dbraw/zinc/19/98/06/555199806.db2.gz FYXGDAQPWFLZIW-YTTGMZPUSA-N 1 0 537.814 6.677 50 30 KKEARO Cc1c2cc(C#N)n(Cc3cn[nH]c3)c2ccc1C[NH+]1CCC(Nc2ncnc3sc(CC(F)(F)F)cc32)CC1 ZINC000231128670 562881166 /nfs/dbraw/zinc/88/11/66/562881166.db2.gz DETOMBLLEOZTMZ-UHFFFAOYSA-N 1 0 564.641 5.779 50 30 in-vitro KKEARO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc(OC)c3)N3C=Cc4ccccc4[C@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000248147214 572255449 /nfs/dbraw/zinc/25/54/49/572255449.db2.gz TWASYXLAYVVVEI-BRQNREJHSA-N 1 0 582.656 6.242 50 30 KKEARO CC(C)CN(C[C@H]1C[N@H+](Cc2cccc(C(F)(F)F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000248224831 572256795 /nfs/dbraw/zinc/25/67/95/572256795.db2.gz IUNKPUUJZYOVBE-YWEHKCAJSA-N 1 0 580.588 7.877 50 30 KKEARO C[NH+](C)CCOc1ccccc1C=NN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000252623129 572269898 /nfs/dbraw/zinc/26/98/98/572269898.db2.gz OKSZYIOFSXRHJB-SANMLTNESA-N 1 0 521.130 5.681 50 30 KKEARO O=C(Oc1c(Br)cc(Br)cc1C=Nc1ccc(N2CC[NH2+]CC2)cc1)c1ccccc1Br ZINC000252625664 572270575 /nfs/dbraw/zinc/27/05/75/572270575.db2.gz QOOYEEJJPWTJTC-UHFFFAOYSA-N 1 0 622.155 6.354 50 30 KKEARO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)[N@H+](C)C[C@@H]5C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253506353 572297349 /nfs/dbraw/zinc/29/73/49/572297349.db2.gz SWIPWMRPXBNGGV-SADPVSIGSA-N 1 0 643.913 6.499 50 30 KKEARO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)[N@@H+](C)C[C@@H]5C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533082 572299216 /nfs/dbraw/zinc/29/92/16/572299216.db2.gz ACCZPKBWXZLDOB-ZFYLAKPPSA-N 1 0 613.887 6.491 50 30 KKEARO C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533077 572299233 /nfs/dbraw/zinc/29/92/33/572299233.db2.gz ACCZPKBWXZLDOB-DURSSDQKSA-N 1 0 613.887 6.491 50 30 KKEARO COc1ccc([C@]2(CCNC(=O)CON=C3C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)[N@H+](C)C[C@@H]2C)cc1 ZINC000253533338 572299293 /nfs/dbraw/zinc/29/92/93/572299293.db2.gz HYHFNIUSIBDVRR-UQJMDUAGSA-N 1 0 619.891 6.496 50 30 KKEARO COc1ccc(N=C2S/C(=C/c3ccc(OC(F)F)cc3)C(=O)N2CC[NH+](C(C)C)C(C)C)cc1 ZINC000254523361 572302905 /nfs/dbraw/zinc/30/29/05/572302905.db2.gz IIUZKTGVMRYPSO-VMJYKDGMSA-N 1 0 503.615 6.019 50 30 KKEARO CC[C@@H]1C[N@+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1c2cc(OC)c(OC)cc2CCN1OC(C)=O ZINC000257347118 572320673 /nfs/dbraw/zinc/32/06/73/572320673.db2.gz UROPHYXGAVFTRG-FWOWVWKJSA-N 1 0 553.720 5.279 50 30 KKEARO CC[NH+](CC)CCOC(=O)c1ccc(N2Cc3ccccc3C2=NC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000886010668 1071314758 /nfs/dbraw/zinc/31/47/58/1071314758.db2.gz JFGUHUCVEXVHBV-UHFFFAOYSA-N 1 0 505.018 5.838 50 30 KKEARO COc1cccc(NC(=S)C(C(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)[n+]2ccccc2)c1 ZINC000003369875 1071320107 /nfs/dbraw/zinc/32/01/07/1071320107.db2.gz PBOFEXWTUFLEOS-UHFFFAOYSA-O 1 0 522.597 6.043 50 30 KKEARO CNc1ncnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H](OP(OCCC#N)[NH+](C(C)C)C(C)C)[C@@H]1F ZINC000150657920 1072906388 /nfs/dbraw/zinc/90/63/88/1072906388.db2.gz KEVCXRYRCXPTTF-DGWQRXOYSA-N 1 0 785.858 7.791 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000000703218 551530932 /nfs/dbraw/zinc/53/09/32/551530932.db2.gz YGQUCWINLRGZHC-LGGPFLRQSA-N 1 0 550.696 5.364 50 30 KKEARO O=C(C[n+]1ccc(CCSCc2ccc3c4c(cccc42)CC3)cc1)c1ccc2c3c(cccc31)CC2 ZINC000002810250 552196883 /nfs/dbraw/zinc/19/68/83/552196883.db2.gz YCIMWWRIPZFHQS-UHFFFAOYSA-N 1 0 500.687 6.837 50 30 KKEARO O=C(Nc1ccc(C[NH+]2CCC(C(O)(c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)CC2)cc1)OCC(F)(F)F ZINC000008448290 553055808 /nfs/dbraw/zinc/05/58/08/553055808.db2.gz YXDVEWVNINJXEU-UHFFFAOYSA-N 1 0 666.537 7.743 50 30 KKEARO CCOC(=O)c1c2cc(Oc3nccc(Nc4ccc(C)cc4)c3C#N)ccc2n(-c2ccc(C)cc2)c1C[NH+](CC)CC ZINC000008453901 553067134 /nfs/dbraw/zinc/06/71/34/553067134.db2.gz FGOJFOCWWKMXGC-UHFFFAOYSA-N 1 0 587.724 8.068 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc(O)c1 ZINC000008695338 553121391 /nfs/dbraw/zinc/12/13/91/553121391.db2.gz BJEBPGLXZTWMLZ-RUZDIDTESA-N 1 0 543.502 6.025 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000008740816 553132463 /nfs/dbraw/zinc/13/24/63/553132463.db2.gz XCRHSUYFUBHRJJ-HHHXNRCGSA-N 1 0 529.593 5.012 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000008740815 553132492 /nfs/dbraw/zinc/13/24/92/553132492.db2.gz XCRHSUYFUBHRJJ-MHZLTWQESA-N 1 0 529.593 5.012 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1F ZINC000008770978 553141307 /nfs/dbraw/zinc/14/13/07/553141307.db2.gz VBRPVCCTTFDZOL-VWLOTQADSA-N 1 0 545.493 6.459 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1 ZINC000008817205 553152538 /nfs/dbraw/zinc/15/25/38/553152538.db2.gz JCULDSRVKFIILM-HHHXNRCGSA-N 1 0 529.593 5.012 50 30 KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000008905450 553183720 /nfs/dbraw/zinc/18/37/20/553183720.db2.gz WRTOHGKFCKWTSI-ZHHPLPSFSA-N 1 0 515.448 5.001 50 30 KKEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009007488 553198065 /nfs/dbraw/zinc/19/80/65/553198065.db2.gz UCTQQBCOJOPCAF-ONQGDUAMSA-N 1 0 508.659 5.416 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Br)c2)ccc1OC(C)C ZINC000009007641 553198123 /nfs/dbraw/zinc/19/81/23/553198123.db2.gz JYZQWNDMJHDQTJ-HSZRJFAPSA-N 1 0 515.448 5.075 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009044142 553203115 /nfs/dbraw/zinc/20/31/15/553203115.db2.gz ZLZAIYJOXRPUJD-IUKMQXEJSA-N 1 0 515.050 5.291 50 30 KKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009046318 553203799 /nfs/dbraw/zinc/20/37/99/553203799.db2.gz UPYTYYRQPGEMTG-VEZPTTSMSA-N 1 0 526.677 5.900 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OCC)cc2)cc1C ZINC000009122121 553212113 /nfs/dbraw/zinc/21/21/13/553212113.db2.gz RHEPLZKMZNMZKV-HHHXNRCGSA-N 1 0 508.659 5.493 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(OCC)c(OC)c2)cc1C ZINC000009173500 553215929 /nfs/dbraw/zinc/21/59/29/553215929.db2.gz MPMXGXXNXOAOJA-NDEPHWFRSA-N 1 0 538.685 5.501 50 30 KKEARO COc1ccc(/C=N/c2cccc(C3=[NH+]N(c4ccccc4)[C@H](c4ccc(Br)cc4)C3)c2)cc1 ZINC000009183421 553216639 /nfs/dbraw/zinc/21/66/39/553216639.db2.gz AIKLOCPDGOFHGR-CLCCEFQUSA-N 1 0 510.435 7.564 50 30 KKEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000009244346 553227108 /nfs/dbraw/zinc/22/71/08/553227108.db2.gz HQIZFPRSQUOYNJ-QHCPKHFHSA-N 1 0 505.442 5.558 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000009271209 553230685 /nfs/dbraw/zinc/23/06/85/553230685.db2.gz PACFMJLCKKCILH-QHCPKHFHSA-N 1 0 505.442 5.621 50 30 KKEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000009271698 553231346 /nfs/dbraw/zinc/23/13/46/553231346.db2.gz HOGNZABMWIOROX-UUALVTFQSA-N 1 0 506.643 5.192 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Br)c2)cc1C ZINC000009273274 553232206 /nfs/dbraw/zinc/23/22/06/553232206.db2.gz UGEKGIORQJMUFD-XMMPIXPASA-N 1 0 529.475 5.466 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009312696 553240469 /nfs/dbraw/zinc/24/04/69/553240469.db2.gz CTPRRNKUOMKQCR-VDLDRNGKSA-N 1 0 504.671 5.461 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(O)c(OCC)c2)cc1C ZINC000009373691 553250457 /nfs/dbraw/zinc/25/04/57/553250457.db2.gz IJUWLSWJNUGJTR-MHZLTWQESA-N 1 0 524.658 5.198 50 30 KKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](Cc3ccccc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000012648584 553409102 /nfs/dbraw/zinc/40/91/02/553409102.db2.gz FLJXDYPDJDNXAU-UHFFFAOYSA-N 1 0 506.053 6.234 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3cccc(Cl)c3)cc2)c1 ZINC000013549146 553470017 /nfs/dbraw/zinc/47/00/17/553470017.db2.gz IGZVFBCKQGUASJ-AREMUKBSSA-N 1 0 505.014 5.367 50 30 KKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016731647 553577333 /nfs/dbraw/zinc/57/73/33/553577333.db2.gz CEENBFPMSDEMHQ-SSEXGKCCSA-N 1 0 526.677 6.057 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000016732282 553577503 /nfs/dbraw/zinc/57/75/03/553577503.db2.gz OTVHOHJLICHHFJ-NDEPHWFRSA-N 1 0 514.622 5.798 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016734091 553578239 /nfs/dbraw/zinc/57/82/39/553578239.db2.gz WIMRTDFJDIUKND-PIKZIKFNSA-N 1 0 520.670 5.499 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000016734107 553578262 /nfs/dbraw/zinc/57/82/62/553578262.db2.gz GLEHLYVGHAVGQI-PIIWDFAUSA-N 1 0 536.669 5.118 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016734095 553578301 /nfs/dbraw/zinc/57/83/01/553578301.db2.gz WIMRTDFJDIUKND-LYZGTLIUSA-N 1 0 520.670 5.499 50 30 KKEARO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 ZINC000016734043 553578324 /nfs/dbraw/zinc/57/83/24/553578324.db2.gz MHCXUWHWPGYULV-MMTVBGGISA-N 1 0 512.606 5.332 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000016804833 553582728 /nfs/dbraw/zinc/58/27/28/553582728.db2.gz ARBOAZJMHZNDGR-LJAQVGFWSA-N 1 0 526.633 5.882 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1O ZINC000020131470 553591588 /nfs/dbraw/zinc/59/15/88/553591588.db2.gz PQOMCGNAQRDPCK-MHZLTWQESA-N 1 0 524.658 5.054 50 30 KKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1CCC#N ZINC000020132265 553591958 /nfs/dbraw/zinc/59/19/58/553591958.db2.gz LKNFDTYOAXAXGE-UHFFFAOYSA-N 1 0 510.645 6.035 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020149977 553594984 /nfs/dbraw/zinc/59/49/84/553594984.db2.gz OHLXSBZLJKUJIL-RUZDIDTESA-N 1 0 523.674 5.026 50 30 KKEARO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](C[NH2+]CCCCCCCCCCCCCCCCCC)[C@@H]3C[C@H]12 ZINC000070665821 553597255 /nfs/dbraw/zinc/59/72/55/553597255.db2.gz BOEKFXVBTLFYPT-ZSUPCDGDSA-N 1 0 501.840 9.152 50 30 biogenic KKEARO CCOC(=O)c1c(C)c(C(=O)N(CC)CC)sc1NC(=O)C(C(=S)Nc1ccc(C(C)=O)cc1)[n+]1ccccc1 ZINC000017596013 553598751 /nfs/dbraw/zinc/59/87/51/553598751.db2.gz ANVAGNYOTZNCOB-UHFFFAOYSA-O 1 0 581.740 5.012 50 30 KKEARO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N+](C)(C)CC3)OCO2 ZINC000070672986 553603017 /nfs/dbraw/zinc/60/30/17/553603017.db2.gz CDHUCXPFLWLMDT-IEYLTXAGSA-N 1 0 550.760 5.997 50 30 biogenic KKEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000070687874 553607649 /nfs/dbraw/zinc/60/76/49/553607649.db2.gz RVDHJNLNSAIWPS-BOZFTMSHSA-N 1 0 536.663 5.197 50 30 biogenic KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020219468 553615081 /nfs/dbraw/zinc/61/50/81/553615081.db2.gz OEWRXUGUDZXAKF-HHHXNRCGSA-N 1 0 508.659 5.571 50 30 KKEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020291530 553635290 /nfs/dbraw/zinc/63/52/90/553635290.db2.gz DCUHVDZAFWAEPF-DCFHFQCYSA-N 1 0 506.643 5.109 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000019938465 553637743 /nfs/dbraw/zinc/63/77/43/553637743.db2.gz MYWUOWDPVOUNCK-NFQMXDRXSA-N 1 0 506.643 5.109 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1C ZINC000019938382 553637754 /nfs/dbraw/zinc/63/77/54/553637754.db2.gz IZFJOIFYFYTPMJ-LJAQVGFWSA-N 1 0 526.633 5.279 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000019938450 553637815 /nfs/dbraw/zinc/63/78/15/553637815.db2.gz QRRWHQRIIGJUFJ-LGGPFLRQSA-N 1 0 526.633 5.722 50 30 KKEARO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020324006 553638226 /nfs/dbraw/zinc/63/82/26/553638226.db2.gz HUFNZDCZPTYODW-NFQMXDRXSA-N 1 0 506.643 5.109 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020324604 553638514 /nfs/dbraw/zinc/63/85/14/553638514.db2.gz SCAKBABEYSDZKR-MNNSJKJDSA-N 1 0 534.697 5.889 50 30 KKEARO CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020327534 553639062 /nfs/dbraw/zinc/63/90/62/553639062.db2.gz CATWOPCUCUZJAU-KMRXNPHXSA-N 1 0 520.670 5.499 50 30 KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020395307 553645648 /nfs/dbraw/zinc/64/56/48/553645648.db2.gz NSDUWMOTOCGWJX-NFQMXDRXSA-N 1 0 506.643 5.109 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000020395295 553645656 /nfs/dbraw/zinc/64/56/56/553645656.db2.gz NSDUWMOTOCGWJX-DCFHFQCYSA-N 1 0 506.643 5.109 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000020518393 553668761 /nfs/dbraw/zinc/66/87/61/553668761.db2.gz YNNHJFSZFGATNL-NGOKVRLYSA-N 1 0 536.669 5.118 50 30 KKEARO CCCc1cc(N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)n2c3ccccc3nc2c1C#N ZINC000020065580 553675521 /nfs/dbraw/zinc/67/55/21/553675521.db2.gz BBNARRIJHYYRHM-WJOKGBTCSA-N 1 0 520.080 6.877 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(F)cc1 ZINC000020081498 553680547 /nfs/dbraw/zinc/68/05/47/553680547.db2.gz ITMOAXXAMSCISY-MUUNZHRXSA-N 1 0 516.613 5.633 50 30 KKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000096021536 553717366 /nfs/dbraw/zinc/71/73/66/553717366.db2.gz VVOZEPCSECAQTR-UHFFFAOYSA-N 1 0 582.151 7.823 50 30 KKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC2)c1CCC(C)C ZINC000096021483 553717455 /nfs/dbraw/zinc/71/74/55/553717455.db2.gz HTINMQQOBCKGIQ-UHFFFAOYSA-N 1 0 571.769 7.184 50 30 KKEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000024081187 553788759 /nfs/dbraw/zinc/78/87/59/553788759.db2.gz SKACISXSJOBTPT-MHZLTWQESA-N 1 0 506.643 5.269 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000024080919 553788776 /nfs/dbraw/zinc/78/87/76/553788776.db2.gz WZCASRQWLJOEJF-MHZLTWQESA-N 1 0 506.687 6.001 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Br)cc2)cc1C ZINC000024081341 553788796 /nfs/dbraw/zinc/78/87/96/553788796.db2.gz KWXLEIHKERHLAE-QHCPKHFHSA-N 1 0 515.448 5.076 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000024080917 553788799 /nfs/dbraw/zinc/78/87/99/553788799.db2.gz WZCASRQWLJOEJF-HHHXNRCGSA-N 1 0 506.687 6.001 50 30 KKEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC=C)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000024116235 553789103 /nfs/dbraw/zinc/78/91/03/553789103.db2.gz BFCQSMJGXRPFGN-MHZLTWQESA-N 1 0 504.627 5.045 50 30 KKEARO CCCCCCCCCCCC[N+](C)(C)CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000097949767 553803136 /nfs/dbraw/zinc/80/31/36/553803136.db2.gz HUMNITOOZSJEQL-UHFFFAOYSA-O 1 0 518.847 8.460 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000025181221 553805227 /nfs/dbraw/zinc/80/52/27/553805227.db2.gz ACLNKKDLCXGXSS-MHZLTWQESA-N 1 0 508.659 5.580 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1OC ZINC000025181532 553805253 /nfs/dbraw/zinc/80/52/53/553805253.db2.gz OOEZCIKDBLWAJK-HHHXNRCGSA-N 1 0 508.659 5.574 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000025181246 553805291 /nfs/dbraw/zinc/80/52/91/553805291.db2.gz WJBNVWUBCAECIE-MUUNZHRXSA-N 1 0 522.686 5.970 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OCC)cc1 ZINC000025181263 553805308 /nfs/dbraw/zinc/80/53/08/553805308.db2.gz SDWKSDSWIIMJKG-MUUNZHRXSA-N 1 0 506.687 6.264 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000025181639 553805544 /nfs/dbraw/zinc/80/55/44/553805544.db2.gz BBCRVBCHQCHANI-MUUNZHRXSA-N 1 0 538.685 5.670 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1Cl ZINC000025181549 553805553 /nfs/dbraw/zinc/80/55/53/553805553.db2.gz NASPPXRGFOUGDX-AREMUKBSSA-N 1 0 513.078 6.219 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000025182009 553805557 /nfs/dbraw/zinc/80/55/57/553805557.db2.gz LIAXJLCUCXFRAU-VWLOTQADSA-N 1 0 501.042 6.350 50 30 KKEARO COc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000097952580 553816938 /nfs/dbraw/zinc/81/69/38/553816938.db2.gz FWKVIIWRDWCVHX-LJAQVGFWSA-N 1 0 544.648 5.121 50 30 KKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000026770211 553820876 /nfs/dbraw/zinc/82/08/76/553820876.db2.gz IKDHFVNOEGIDPR-PMERELPUSA-N 1 0 526.677 6.138 50 30 KKEARO CCCC[NH+](CCCC)CN1c2ccccc2/C(=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)C1=O ZINC000027527876 553830966 /nfs/dbraw/zinc/83/09/66/553830966.db2.gz ZYGIIWBVDXBHDB-WWIWEHRJSA-N 1 0 530.672 7.812 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097966768 553910349 /nfs/dbraw/zinc/91/03/49/553910349.db2.gz HDDYYJJOXRNFNW-NDEPHWFRSA-N 1 0 543.620 5.402 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000097966816 553910743 /nfs/dbraw/zinc/91/07/43/553910743.db2.gz OTLAWWYCMISDMG-PBBNMVCDSA-N 1 0 550.696 5.508 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000097966885 553911467 /nfs/dbraw/zinc/91/14/67/553911467.db2.gz IHDSABODTUKACD-HKBQPEDESA-N 1 0 572.702 5.901 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl ZINC000097966957 553912327 /nfs/dbraw/zinc/91/23/27/553912327.db2.gz ZRIKYTCFICMQEP-VWLOTQADSA-N 1 0 561.075 5.075 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCCC(C)C ZINC000097967626 553920986 /nfs/dbraw/zinc/92/09/86/553920986.db2.gz CZWMMBMJSQAATB-GDLZYMKVSA-N 1 0 566.695 5.202 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C ZINC000097969446 553941197 /nfs/dbraw/zinc/94/11/97/553941197.db2.gz PIJFHDBTAVUWHL-MHZLTWQESA-N 1 0 554.684 5.120 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000097969544 553942263 /nfs/dbraw/zinc/94/22/63/553942263.db2.gz VPRQUHJBCUYYGR-GJBXTBEHSA-N 1 0 598.740 6.298 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000097970591 553956353 /nfs/dbraw/zinc/95/63/53/553956353.db2.gz ASXKSYIOJKWFAB-PMERELPUSA-N 1 0 556.659 5.347 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000097970665 553957231 /nfs/dbraw/zinc/95/72/31/553957231.db2.gz SPLANUVHMMRFOD-LJAQVGFWSA-N 1 0 566.695 5.346 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000097970664 553957243 /nfs/dbraw/zinc/95/72/43/553957243.db2.gz SPLANUVHMMRFOD-GDLZYMKVSA-N 1 0 566.695 5.346 50 30 KKEARO COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c3nc[nH]c4=O)C[C@@H]2OP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000097974302 553968591 /nfs/dbraw/zinc/96/85/91/553968591.db2.gz ZKGZROFWRPJVEB-XZYUMQGLSA-N 1 0 754.825 7.094 50 30 KKEARO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@H](c1cccs1)[NH+]1CCCC1 ZINC000035671560 554062510 /nfs/dbraw/zinc/06/25/10/554062510.db2.gz SDJUXOZUJWLEKU-XMMPIXPASA-N 1 0 505.043 6.756 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc(Br)c1 ZINC000035999816 554127316 /nfs/dbraw/zinc/12/73/16/554127316.db2.gz OTKXDDDILZCCDE-VWLOTQADSA-N 1 0 606.399 7.082 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000098046398 554138606 /nfs/dbraw/zinc/13/86/06/554138606.db2.gz ZNHNPWJLXLSKGK-WJOKGBTCSA-N 1 0 580.766 6.753 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1 ZINC000098046411 554138668 /nfs/dbraw/zinc/13/86/68/554138668.db2.gz LWGKIWVHUKSHIA-LJAQVGFWSA-N 1 0 552.712 5.829 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000098046438 554138870 /nfs/dbraw/zinc/13/88/70/554138870.db2.gz GRRHXLUYVAOIMS-UUWRZZSWSA-N 1 0 590.720 7.368 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000098047112 554146767 /nfs/dbraw/zinc/14/67/67/554146767.db2.gz JPKNXHUPDSHHCG-PMERELPUSA-N 1 0 542.676 6.496 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(C)cc3)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000098047757 554155460 /nfs/dbraw/zinc/15/54/60/554155460.db2.gz NPDDPMBCFXGUHV-JGCGQSQUSA-N 1 0 568.758 7.182 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000098047753 554155510 /nfs/dbraw/zinc/15/55/10/554155510.db2.gz QGFVFNOMZGGJLE-UUWRZZSWSA-N 1 0 614.783 7.072 50 30 KKEARO CCCCCCCCCCCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21 ZINC000100051915 554194796 /nfs/dbraw/zinc/19/47/96/554194796.db2.gz YKIJTCAGAOWHIP-UHFFFAOYSA-N 1 0 518.854 9.674 50 30 KKEARO O=C1C[C@@H](SC(=NCc2ccc(Cl)cc2)Nc2ccccc2)C(=O)N1c1cccc(Br)c1 ZINC000100063223 554199253 /nfs/dbraw/zinc/19/92/53/554199253.db2.gz QBSBSCDEDXUALE-OAQYLSRUSA-N 1 0 528.859 5.945 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000044460017 554302131 /nfs/dbraw/zinc/30/21/31/554302131.db2.gz OCMWNHJWUOOLLK-GDLZYMKVSA-N 1 0 544.648 5.208 50 30 KKEARO N#Cc1c2nc3ccccc3n2c(N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c2c1CCCC2 ZINC000050704824 554327488 /nfs/dbraw/zinc/32/74/88/554327488.db2.gz YRYWCTOMIUDDMV-WJOKGBTCSA-N 1 0 532.091 6.803 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccc(Br)c1 ZINC000053306629 554333938 /nfs/dbraw/zinc/33/39/38/554333938.db2.gz IAPPHOSTWFABQF-QHCPKHFHSA-N 1 0 541.442 5.514 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc(Br)c1 ZINC000053306632 554333993 /nfs/dbraw/zinc/33/39/93/554333993.db2.gz IAPPHOSTWFABQF-HSZRJFAPSA-N 1 0 541.442 5.514 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000053319174 554336662 /nfs/dbraw/zinc/33/66/62/554336662.db2.gz YZZUGFSKWBIGIZ-SANMLTNESA-N 1 0 539.459 6.021 50 30 KKEARO CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2c(C)ccc3ccccc32)CC1 ZINC000100692878 554450174 /nfs/dbraw/zinc/45/01/74/554450174.db2.gz KMUVMUGDCAXFHX-UHFFFAOYSA-N 1 0 557.786 8.354 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000101338281 554734769 /nfs/dbraw/zinc/73/47/69/554734769.db2.gz JXAPSWLOLLUPMS-UMSFTDKQSA-N 1 0 614.783 7.153 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000101338235 554734869 /nfs/dbraw/zinc/73/48/69/554734869.db2.gz NUQBSDORBFEWJE-UUWRZZSWSA-N 1 0 598.784 7.453 50 30 KKEARO CCc1ccc([C@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)[NH+]2CCCCC2)cc1 ZINC000101360718 554742266 /nfs/dbraw/zinc/74/22/66/554742266.db2.gz FAVCTVBGNVRGBJ-PMERELPUSA-N 1 0 541.095 7.647 50 30 KKEARO CC(C)c1ccc([C@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)[NH+]2CCCCC2)cc1 ZINC000101360796 554742481 /nfs/dbraw/zinc/74/24/81/554742481.db2.gz MIRARXJTOYOLTK-HKBQPEDESA-N 1 0 555.122 8.208 50 30 KKEARO CC[NH+](CC)[C@H](CNc1oc(-c2ccc(OCc3ccccc3Cl)cc2)nc1C#N)c1ccc(C(C)C)cc1 ZINC000101360724 554742548 /nfs/dbraw/zinc/74/25/48/554742548.db2.gz DMSVGBWWDWJQOV-SSEXGKCCSA-N 1 0 543.111 8.064 50 30 KKEARO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@@H](c1ccc(Cl)cc1)[NH+]1CCCC1 ZINC000101361294 554742764 /nfs/dbraw/zinc/74/27/64/554742764.db2.gz OMALFAHZZSXWKW-MHZLTWQESA-N 1 0 533.459 7.348 50 30 KKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2c[nH]nc2-c2ccc(OC)cc2)CC1 ZINC000101366750 554743936 /nfs/dbraw/zinc/74/39/36/554743936.db2.gz SEJFCPVGVJSJCT-UHFFFAOYSA-N 1 0 535.117 6.188 50 30 KKEARO COc1ccc(CC/N=C2/C[C@@H](c3ccccc3)[N@H+](CCc3ccc(OC)c(OC)c3)C[C@]2(C)O)cc1OC ZINC000101392365 554755965 /nfs/dbraw/zinc/75/59/65/554755965.db2.gz TYHNYIKMAKFKGA-UZFXAWNISA-N 1 0 532.681 5.145 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102168822 554890660 /nfs/dbraw/zinc/89/06/60/554890660.db2.gz HCOBRIVGAXMNJV-SBXHHDGASA-N 1 0 519.469 5.710 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccc(Br)c1 ZINC000102169120 554890871 /nfs/dbraw/zinc/89/08/71/554890871.db2.gz XSTYVJNNFGKPBB-SBXHHDGASA-N 1 0 529.475 5.166 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000102494581 554940087 /nfs/dbraw/zinc/94/00/87/554940087.db2.gz GYGJZTOGWTYGRX-YJMWBXFMSA-N 1 0 550.696 5.351 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)ccc1OCc1ccccc1 ZINC000102519993 554949292 /nfs/dbraw/zinc/94/92/92/554949292.db2.gz QGOHNTPJBJJKHG-RJIUIVJKSA-N 1 0 576.693 6.740 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 ZINC000102526997 554952461 /nfs/dbraw/zinc/95/24/61/554952461.db2.gz LAWTZRNFKCHIIB-OXKHXNLSSA-N 1 0 534.697 5.589 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2Cl)ccc1OCc1ccccc1 ZINC000102535155 554955349 /nfs/dbraw/zinc/95/53/49/554955349.db2.gz UYFLOITXMIDYSW-ONQGDUAMSA-N 1 0 553.486 6.254 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000102642714 554991025 /nfs/dbraw/zinc/99/10/25/554991025.db2.gz GYGJZTOGWTYGRX-VTVSLZSGSA-N 1 0 550.696 5.351 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCCC(C)C ZINC000102656186 554999073 /nfs/dbraw/zinc/99/90/73/554999073.db2.gz QZLJJNYFFKRSNZ-MIOXIQPJSA-N 1 0 566.695 5.045 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102703237 555013386 /nfs/dbraw/zinc/01/33/86/555013386.db2.gz YEMCPKHBKDMODX-MIOXIQPJSA-N 1 0 544.648 5.052 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(F)cc3)cc2)c1 ZINC000102713438 555017700 /nfs/dbraw/zinc/01/77/00/555017700.db2.gz ZYYGSVVNZPPEMD-ONQGDUAMSA-N 1 0 502.586 5.087 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccccc1F ZINC000102715557 555018542 /nfs/dbraw/zinc/01/85/42/555018542.db2.gz PBMWPXRUNITLFM-DFXXOVSGSA-N 1 0 516.613 5.477 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Oc3ccccc3)c2)ccc1OC(C)C ZINC000102717604 555019323 /nfs/dbraw/zinc/01/93/23/555019323.db2.gz BZQMMIJAZLYMBC-MIOXIQPJSA-N 1 0 528.649 5.948 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000102725459 555021260 /nfs/dbraw/zinc/02/12/60/555021260.db2.gz DJFWCXFWWWDTIN-MIOXIQPJSA-N 1 0 528.649 5.346 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(O)cc1 ZINC000102732158 555024103 /nfs/dbraw/zinc/02/41/03/555024103.db2.gz HNGHQQQEYCRKRQ-DFXXOVSGSA-N 1 0 514.622 5.043 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000102859185 555089672 /nfs/dbraw/zinc/08/96/72/555089672.db2.gz XQPGXINKRUBLAM-YJMWBXFMSA-N 1 0 550.696 5.351 50 30 KKEARO Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(F)cc1 ZINC000102860474 555090533 /nfs/dbraw/zinc/09/05/33/555090533.db2.gz SUCLBWVEMPNHOA-ONQGDUAMSA-N 1 0 502.586 5.087 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000102863950 555093533 /nfs/dbraw/zinc/09/35/33/555093533.db2.gz DPHYKWVCLCFREI-IUKMQXEJSA-N 1 0 515.050 5.291 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102875700 555105889 /nfs/dbraw/zinc/10/58/89/555105889.db2.gz BSPOVRIHIHCGKY-SOIUSXPSSA-N 1 0 517.453 5.470 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C ZINC000102876596 555106136 /nfs/dbraw/zinc/10/61/36/555106136.db2.gz QYWRDNGJQHVUHB-VEZPTTSMSA-N 1 0 542.676 6.340 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1 ZINC000102883334 555111638 /nfs/dbraw/zinc/11/16/38/555111638.db2.gz MXBJBVVZHLTTRH-WGGXKBPPSA-N 1 0 526.677 5.855 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000102894883 555133207 /nfs/dbraw/zinc/13/32/07/555133207.db2.gz TVJVWIZUIMBIGY-MIOXIQPJSA-N 1 0 512.650 5.681 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1O ZINC000102899779 555139702 /nfs/dbraw/zinc/13/97/02/555139702.db2.gz DEUHXVHJZIEMOY-QMMFTLRZSA-N 1 0 558.675 5.442 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Br)c2)ccc1OCc1ccccc1 ZINC000102926467 555150935 /nfs/dbraw/zinc/15/09/35/555150935.db2.gz SZVODDYMAZPMIZ-CZNAVJSXSA-N 1 0 549.465 5.320 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000102926986 555151664 /nfs/dbraw/zinc/15/16/64/555151664.db2.gz JOKRTNGYCLXDHA-MXGWOCHPSA-N 1 0 554.687 5.743 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000102926983 555151721 /nfs/dbraw/zinc/15/17/21/555151721.db2.gz JOKRTNGYCLXDHA-BBHPREIXSA-N 1 0 554.687 5.743 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000102930378 555157010 /nfs/dbraw/zinc/15/70/10/555157010.db2.gz DTPSIPVUOZKTLF-TVKWNQJWSA-N 1 0 564.723 5.741 50 30 KKEARO CCCCCCCCC(=O)N1CCCN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2C)CC1 ZINC000102996038 555195416 /nfs/dbraw/zinc/19/54/16/555195416.db2.gz WPZXUWQHDBIBJF-SSEXGKCCSA-N 1 0 509.760 5.816 50 30 KKEARO CCCCCCCCCC(=O)N(CCCOC)Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](C)CC1 ZINC000102997800 555197143 /nfs/dbraw/zinc/19/71/43/555197143.db2.gz VIVBTEMANLHDHG-UHFFFAOYSA-N 1 0 511.755 5.438 50 30 KKEARO COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000103026624 555216474 /nfs/dbraw/zinc/21/64/74/555216474.db2.gz XUHUFSQUHKRABB-UHFFFAOYSA-N 1 0 615.594 5.788 50 30 KKEARO O=C(Nc1ccc2[nH]cc(CC[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1)c1c(F)c(F)c(F)c(F)c1F ZINC000103168109 555323805 /nfs/dbraw/zinc/32/38/05/555323805.db2.gz CCKZYOBYZHIVCT-UHFFFAOYSA-N 1 0 582.495 6.499 50 30 KKEARO COC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC[NH2+]1 ZINC000103616608 555456677 /nfs/dbraw/zinc/45/66/77/555456677.db2.gz RYJLVSIPISGUEB-KRWDZBQOSA-N 1 0 539.360 7.404 50 30 KKEARO N#CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103527762 571361796 /nfs/dbraw/zinc/36/17/96/571361796.db2.gz JMIJXPJYAZSMMS-KCQQKVKYSA-N 1 0 586.047 6.224 50 30 KKEARO CCOC(=O)c1sc2c(c1NC(C)=O)CCC(/C=N/CCC[NH+](CC)CC)=C2Sc1ccccc1 ZINC000103911892 571369471 /nfs/dbraw/zinc/36/94/71/571369471.db2.gz FPGIQONSFILPMB-MTDXEUNCSA-N 1 0 513.729 6.136 50 30 KKEARO O=[N+](N=C1C=CC(=NNc2ccccc2)C=C1)c1ccc(N=Nc2ccc(N=Nc3ccccc3)cc2)cc1 ZINC000368083190 572155464 /nfs/dbraw/zinc/15/54/64/572155464.db2.gz JDIUZLDZUFELNV-OUVGBUAKSA-N 1 0 510.561 8.702 50 30 KKEARO OC1(CC#CC[N@+]2(Cc3ccccc3Cl)CC[C@H](c3ccccc3)C2)c2ccccc2-c2ccccc21 ZINC000245246176 572218778 /nfs/dbraw/zinc/21/87/78/572218778.db2.gz JQYUFEUVWGYAJH-WMELESEDSA-N 1 0 505.081 7.154 50 30 KKEARO COc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=Nc2ccc(N3CC[NH2+]CC3)cc2)cc(OC)c1OC ZINC000252627557 572270776 /nfs/dbraw/zinc/27/07/76/572270776.db2.gz RWXHXBPCPOHQSZ-UHFFFAOYSA-N 1 0 633.337 5.617 50 30 KKEARO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)N3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000253372887 572282180 /nfs/dbraw/zinc/28/21/80/572282180.db2.gz HBEHZRFOSIHRIT-MXMCVKMKSA-N 1 0 587.075 6.887 50 30 KKEARO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@@]6(C)[C@H]5CC[C@]14C)[N+](C)(C)CC3)OCO2 ZINC000254291478 572302234 /nfs/dbraw/zinc/30/22/34/572302234.db2.gz CDHUCXPFLWLMDT-IOYKOYJXSA-N 1 0 550.760 5.997 50 30 KKEARO CC[C@@H]1C[N@+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1OC(C)=O ZINC000257347117 572320725 /nfs/dbraw/zinc/32/07/25/572320725.db2.gz UROPHYXGAVFTRG-FNIGSKOLSA-N 1 0 553.720 5.279 50 30 KKEARO Cc1ccc(Cl)cc1NC(=O)CSc1nn(CC(=O)Nc2cc(Cl)ccc2C)c(-c2cccs2)[n+]1-n1cccc1 ZINC000409419473 1069812947 /nfs/dbraw/zinc/81/29/47/1069812947.db2.gz AXMCJCWQHRGMMZ-PNHLSOANSA-O 1 0 612.588 5.571 50 30 KKEARO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000101291998 1070955638 /nfs/dbraw/zinc/95/56/38/1070955638.db2.gz KBGLNURFEFRFDV-NAPKFFDZSA-N 1 0 610.666 6.158 50 30 KKEARO N#Cc1c2c(sc1Nc1nc3ccccc3nc1N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)CCCC2 ZINC000001886611 551725924 /nfs/dbraw/zinc/72/59/24/551725924.db2.gz PUXJSPFPPXBQBO-UHFFFAOYSA-N 1 0 556.739 7.097 50 30 KKEARO O=C(C[n+]1c(COc2ccc(Cl)cc2Cl)nn2c1CCCCC2)c1ccc(Br)cc1 ZINC000002597803 552134714 /nfs/dbraw/zinc/13/47/14/552134714.db2.gz RUZVLASUKJCZMA-UHFFFAOYSA-N 1 0 510.239 5.428 50 30 KKEARO Cc1ccc(C[N@H+](CN2C(=O)/C(=N\NC(=S)Nc3cccc(Cl)c3C)c3ccccc32)C2CCCCC2)cc1 ZINC000002923034 552221838 /nfs/dbraw/zinc/22/18/38/552221838.db2.gz VBCWDBSLRCEFKN-BNIPGBBVSA-N 1 0 560.167 6.787 50 30 KKEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+]([C@H](c3ccccc3)c3ccccc3Cl)CC2)c1Cc1ccccc1 ZINC000005351300 552498284 /nfs/dbraw/zinc/49/82/84/552498284.db2.gz OKVTXPSFRUHTHT-PGUFJCEWSA-N 1 0 582.151 7.823 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000008383605 552987118 /nfs/dbraw/zinc/98/71/18/552987118.db2.gz JNPOEWHETXFYER-WKRVVKTRSA-N 1 0 570.686 5.518 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Br)cc1 ZINC000008695290 553121184 /nfs/dbraw/zinc/12/11/84/553121184.db2.gz ALBPNLFLPMPFON-AREMUKBSSA-N 1 0 557.529 6.328 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(OCC)cc1 ZINC000008695329 553121395 /nfs/dbraw/zinc/12/13/95/553121395.db2.gz CUOOMHRBJQVNSR-MHZLTWQESA-N 1 0 571.556 6.718 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc(Br)c1 ZINC000008695342 553121413 /nfs/dbraw/zinc/12/14/13/553121413.db2.gz OTKXDDDILZCCDE-RUZDIDTESA-N 1 0 606.399 7.082 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000008738050 553130805 /nfs/dbraw/zinc/13/08/05/553130805.db2.gz KIBNZFIJWJWQMH-XMMPIXPASA-N 1 0 519.469 5.867 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Br)c2)cc1C ZINC000008922207 553190069 /nfs/dbraw/zinc/19/00/69/553190069.db2.gz RFQWTTGKSATXRV-QHCPKHFHSA-N 1 0 515.448 5.076 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccc(Cl)c3)cc2)c1 ZINC000008996841 553197476 /nfs/dbraw/zinc/19/74/76/553197476.db2.gz XZXSQIVDBLDINZ-MHZLTWQESA-N 1 0 519.041 5.757 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009007947 553198364 /nfs/dbraw/zinc/19/83/64/553198364.db2.gz QGSXFHYKDPCGRN-ONQGDUAMSA-N 1 0 506.643 5.192 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009045370 553203275 /nfs/dbraw/zinc/20/32/75/553203275.db2.gz LAAVDVGZDFEZNZ-WGGXKBPPSA-N 1 0 528.649 5.346 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000009123669 553212381 /nfs/dbraw/zinc/21/23/81/553212381.db2.gz DZEJHMKMVQBTDK-DEOSSOPVSA-N 1 0 519.469 6.011 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000009177033 553216304 /nfs/dbraw/zinc/21/63/04/553216304.db2.gz DAEWUFPAPPTWTM-RUZDIDTESA-N 1 0 533.496 6.401 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Br)c2)cc1Cl ZINC000009271336 553230640 /nfs/dbraw/zinc/23/06/40/553230640.db2.gz NDVARFVTTNBHJQ-OAQYLSRUSA-N 1 0 521.839 5.031 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)cc1Cl ZINC000009339535 553243494 /nfs/dbraw/zinc/24/34/94/553243494.db2.gz IUTJXWSQDSZZBB-OAQYLSRUSA-N 1 0 521.839 5.031 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(F)cc1 ZINC000009437195 553264800 /nfs/dbraw/zinc/26/48/00/553264800.db2.gz BOADGFWGUNIZNX-UUALVTFQSA-N 1 0 502.586 5.168 50 30 KKEARO N#Cc1ccccc1CSc1nc2c3ccccc3sc2c(=O)n1C1CC[NH+](Cc2ccccc2)CC1 ZINC000009665236 553293470 /nfs/dbraw/zinc/29/34/70/553293470.db2.gz HLWXNIOOGXWTTQ-UHFFFAOYSA-N 1 0 522.699 6.612 50 30 KKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cc(OC)c(OC)cc2OC)CC1 ZINC000012209661 553354377 /nfs/dbraw/zinc/35/43/77/553354377.db2.gz ZAIRIRYJSKZAQO-UHFFFAOYSA-N 1 0 529.106 5.815 50 30 KKEARO C/C(=[NH+]\c1cc(C)cc(C)c1)N(C)CCN(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012953967 553429121 /nfs/dbraw/zinc/42/91/21/553429121.db2.gz KMOCVQOVHGTNGM-NJZRLIGZSA-N 1 0 562.614 6.103 50 30 KKEARO Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccccc3F)cc2)c1 ZINC000013569757 553473601 /nfs/dbraw/zinc/47/36/01/553473601.db2.gz HBLYFDGMWVSUCY-HHHXNRCGSA-N 1 0 502.586 5.243 50 30 KKEARO CCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H]([NH2+]Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC ZINC000014128050 553501166 /nfs/dbraw/zinc/50/11/66/553501166.db2.gz VKZGIFJBOLWAOG-QUCCMNQESA-N 1 0 556.469 8.109 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000016729888 553575997 /nfs/dbraw/zinc/57/59/97/553575997.db2.gz CCWNEHZQSZHZRW-MUUNZHRXSA-N 1 0 538.685 5.583 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000016729954 553576088 /nfs/dbraw/zinc/57/60/88/553576088.db2.gz OFTTZXNILGERSF-MUUNZHRXSA-N 1 0 522.686 5.965 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000016729985 553576121 /nfs/dbraw/zinc/57/61/21/553576121.db2.gz JFYXKRZLPGHSOW-NDEPHWFRSA-N 1 0 520.714 6.473 50 30 KKEARO CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000016731053 553577097 /nfs/dbraw/zinc/57/70/97/553577097.db2.gz HBKOLHHTCNABNW-NDEPHWFRSA-N 1 0 538.685 5.583 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000016732867 553577686 /nfs/dbraw/zinc/57/76/86/553577686.db2.gz MPZPVESKYLZZBY-MHZLTWQESA-N 1 0 508.659 5.574 50 30 KKEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000016733124 553577941 /nfs/dbraw/zinc/57/79/41/553577941.db2.gz WRDZRBXFYAWCHW-QHCPKHFHSA-N 1 0 503.426 5.478 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000016734085 553578329 /nfs/dbraw/zinc/57/83/29/553578329.db2.gz WIMRTDFJDIUKND-KMRXNPHXSA-N 1 0 520.670 5.499 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000020131686 553591719 /nfs/dbraw/zinc/59/17/19/553591719.db2.gz YREKAOYBOVZLBA-RUZDIDTESA-N 1 0 531.049 5.066 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(O)cc1 ZINC000020171591 553601978 /nfs/dbraw/zinc/60/19/78/553601978.db2.gz OBJGKHCFPASYGR-NDEPHWFRSA-N 1 0 514.622 5.200 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000020193067 553606216 /nfs/dbraw/zinc/60/62/16/553606216.db2.gz JLVHLDZROHDKPM-LJAQVGFWSA-N 1 0 528.649 5.503 50 30 KKEARO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH+]3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C(=O)O[C@@H]1C2 ZINC000070687833 553607537 /nfs/dbraw/zinc/60/75/37/553607537.db2.gz XYVTWDNTBKSHPD-LRLDGQJOSA-N 1 0 536.663 5.199 50 30 biogenic KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020219490 553615103 /nfs/dbraw/zinc/61/51/03/553615103.db2.gz AXFIBDUDFFKGSY-AREMUKBSSA-N 1 0 502.659 5.250 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OCCOc2ccccc2C)cc1 ZINC000020219696 553615470 /nfs/dbraw/zinc/61/54/70/553615470.db2.gz YDTPSRSLBUMMPD-LJAQVGFWSA-N 1 0 528.649 5.373 50 30 KKEARO Cc1ccccc1OCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020228296 553616419 /nfs/dbraw/zinc/61/64/19/553616419.db2.gz HHLZOMGEWUEZGC-SANMLTNESA-N 1 0 520.651 5.044 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C)o1 ZINC000020230852 553617364 /nfs/dbraw/zinc/61/73/64/553617364.db2.gz GBDZZZCLBHWHQN-MHZLTWQESA-N 1 0 502.611 5.396 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000020230516 553617464 /nfs/dbraw/zinc/61/74/64/553617464.db2.gz WUIIWLDEOWGVSN-VWLOTQADSA-N 1 0 515.050 5.448 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccccc1F ZINC000020231021 553617487 /nfs/dbraw/zinc/61/74/87/553617487.db2.gz JUDIKNDVMDOQDB-MUUNZHRXSA-N 1 0 516.613 5.633 50 30 KKEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020232030 553617713 /nfs/dbraw/zinc/61/77/13/553617713.db2.gz NDQSCDDXDKXELG-MUUNZHRXSA-N 1 0 514.622 5.113 50 30 KKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020233744 553619401 /nfs/dbraw/zinc/61/94/01/553619401.db2.gz YMHSLMZZATUJET-GDLZYMKVSA-N 1 0 512.650 5.666 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 ZINC000020266819 553630382 /nfs/dbraw/zinc/63/03/82/553630382.db2.gz NGDOGQKMAPRWSX-MNNSJKJDSA-N 1 0 534.697 5.745 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCCC(C)C)c1 ZINC000020292778 553635388 /nfs/dbraw/zinc/63/53/88/553635388.db2.gz KRJUYDIEEAMLDE-NDEPHWFRSA-N 1 0 536.669 5.193 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Br)c1 ZINC000020291587 553635398 /nfs/dbraw/zinc/63/53/98/553635398.db2.gz QQVCZULLFIZNTB-BXKMTCNYSA-N 1 0 527.459 5.083 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(C)cc3)cc2)[C@H]1c1ccc(O)cc1 ZINC000019938373 553637787 /nfs/dbraw/zinc/63/77/87/553637787.db2.gz KXLIWWOPGWSEOP-GDLZYMKVSA-N 1 0 528.649 5.590 50 30 KKEARO CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000019938463 553637792 /nfs/dbraw/zinc/63/77/92/553637792.db2.gz MYWUOWDPVOUNCK-CCLHPLFOSA-N 1 0 506.643 5.109 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OCC ZINC000020325012 553638852 /nfs/dbraw/zinc/63/88/52/553638852.db2.gz UCGZOXBXFICVOI-NGOKVRLYSA-N 1 0 536.669 5.118 50 30 KKEARO CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000020327542 553639079 /nfs/dbraw/zinc/63/90/79/553639079.db2.gz CATWOPCUCUZJAU-RBTNQOKQSA-N 1 0 520.670 5.499 50 30 KKEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000020394531 553645334 /nfs/dbraw/zinc/64/53/34/553645334.db2.gz VLGGALVVOCOREY-WTYVLRPYSA-N 1 0 536.669 5.118 50 30 KKEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OCC ZINC000020394527 553645395 /nfs/dbraw/zinc/64/53/95/553645395.db2.gz VLGGALVVOCOREY-MMTVBGGISA-N 1 0 536.669 5.118 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000020057127 553671003 /nfs/dbraw/zinc/67/10/03/553671003.db2.gz SUMTVFBJLNSVMG-MUUNZHRXSA-N 1 0 514.622 5.716 50 30 KKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020064639 553674994 /nfs/dbraw/zinc/67/49/94/553674994.db2.gz NFALVVLLDRSVLX-PMERELPUSA-N 1 0 526.677 6.057 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000020101813 553687024 /nfs/dbraw/zinc/68/70/24/553687024.db2.gz ZXISZMMEERQURO-NDEPHWFRSA-N 1 0 538.685 5.357 50 30 KKEARO C=CC[N@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000085893482 553690328 /nfs/dbraw/zinc/69/03/28/553690328.db2.gz NCPCVVREADBAPY-CVLIDWCKSA-N 1 0 565.795 6.983 50 30 biogenic KKEARO C=CC[N@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000085893479 553690408 /nfs/dbraw/zinc/69/04/08/553690408.db2.gz NCPCVVREADBAPY-OGICNVKRSA-N 1 0 565.795 6.983 50 30 biogenic KKEARO C=CC[N@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000085893521 553690688 /nfs/dbraw/zinc/69/06/88/553690688.db2.gz DUDUQJDKARDUEM-KLWPZSMLSA-N 1 0 523.714 5.812 50 30 biogenic KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000024080632 553788503 /nfs/dbraw/zinc/78/85/03/553788503.db2.gz NCSDADLZUZEZET-DEOSSOPVSA-N 1 0 529.475 5.466 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000024081338 553788771 /nfs/dbraw/zinc/78/87/71/553788771.db2.gz KWXLEIHKERHLAE-HSZRJFAPSA-N 1 0 515.448 5.076 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1OC ZINC000025181520 553805217 /nfs/dbraw/zinc/80/52/17/553805217.db2.gz OOEZCIKDBLWAJK-MHZLTWQESA-N 1 0 508.659 5.574 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OCC)cc1 ZINC000025181381 553805283 /nfs/dbraw/zinc/80/52/83/553805283.db2.gz RVRGABHLMKWYJW-MHZLTWQESA-N 1 0 527.105 6.609 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OCC)cc1 ZINC000025181255 553805297 /nfs/dbraw/zinc/80/52/97/553805297.db2.gz SDWKSDSWIIMJKG-NDEPHWFRSA-N 1 0 506.687 6.264 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1Cl ZINC000025182033 553805517 /nfs/dbraw/zinc/80/55/17/553805517.db2.gz ZDZOAFJCNKIBDV-RUZDIDTESA-N 1 0 501.042 6.350 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccco1 ZINC000025181728 553805526 /nfs/dbraw/zinc/80/55/26/553805526.db2.gz UOZIITUCYMXBNB-HSZRJFAPSA-N 1 0 517.464 5.913 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000097951570 553809979 /nfs/dbraw/zinc/80/99/79/553809979.db2.gz ZHSREQFAHLSAKM-GDLZYMKVSA-N 1 0 544.648 5.208 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000097952268 553814378 /nfs/dbraw/zinc/81/43/78/553814378.db2.gz AXQKZNBRLBSADJ-LJAQVGFWSA-N 1 0 544.648 5.208 50 30 KKEARO O=C1C[N+](CCOC(c2ccccc2)c2ccccc2)(CCOC(c2ccccc2)c2ccccc2)CCN1 ZINC000032815377 553875301 /nfs/dbraw/zinc/87/53/01/553875301.db2.gz KHKIRWSZAUCCJN-UHFFFAOYSA-O 1 0 521.681 5.545 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000097966869 553911275 /nfs/dbraw/zinc/91/12/75/553911275.db2.gz NCKYEHVTQUULJY-UMSFTDKQSA-N 1 0 590.720 7.286 50 30 KKEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000097966950 553912244 /nfs/dbraw/zinc/91/22/44/553912244.db2.gz AQSWVTXNAPCWGS-PMERELPUSA-N 1 0 558.675 5.511 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000097967020 553913155 /nfs/dbraw/zinc/91/31/55/553913155.db2.gz ZJXVTXBFNRFXJP-YKGWIAGDSA-N 1 0 564.723 5.898 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)ccc1OCc1ccccc1 ZINC000097967182 553914705 /nfs/dbraw/zinc/91/47/05/553914705.db2.gz IUXOETNYSHBMNB-JGCGQSQUSA-N 1 0 562.666 6.506 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000097967495 553919373 /nfs/dbraw/zinc/91/93/73/553919373.db2.gz YLEOSTLISCVSJW-GDLZYMKVSA-N 1 0 566.695 5.202 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCCC(C)C ZINC000097967760 553922746 /nfs/dbraw/zinc/92/27/46/553922746.db2.gz GHIHHQINBWGUKF-KCWXNJEJSA-N 1 0 550.696 5.364 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCCC(C)C ZINC000097969511 553941850 /nfs/dbraw/zinc/94/18/50/553941850.db2.gz MSUIHJLXHPCUHQ-RCRUUEGKSA-N 1 0 564.723 5.754 50 30 KKEARO CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000097969545 553942194 /nfs/dbraw/zinc/94/21/94/553942194.db2.gz VPRQUHJBCUYYGR-IANOAQMISA-N 1 0 598.740 6.298 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000097969542 553942323 /nfs/dbraw/zinc/94/23/23/553942323.db2.gz VPRQUHJBCUYYGR-CAQRMWTPSA-N 1 0 598.740 6.298 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCc1ccccc1 ZINC000097969882 553946529 /nfs/dbraw/zinc/94/65/29/553946529.db2.gz LYMOCUONLKHSBT-JPZYQRIQSA-N 1 0 570.686 5.518 50 30 KKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000033436095 553960480 /nfs/dbraw/zinc/96/04/80/553960480.db2.gz OEBIGDIHWQTJIK-SANMLTNESA-N 1 0 531.524 7.172 50 30 KKEARO CCc1ccc([C@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)[NH+]2CCCC2)cc1 ZINC000035671282 554062345 /nfs/dbraw/zinc/06/23/45/554062345.db2.gz ILOOMXJLTUXVKQ-LJAQVGFWSA-N 1 0 527.068 7.257 50 30 KKEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000098046386 554138315 /nfs/dbraw/zinc/13/83/15/554138315.db2.gz DKMRRZKQKIVIQL-WJOKGBTCSA-N 1 0 556.703 6.365 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1 ZINC000098046376 554138347 /nfs/dbraw/zinc/13/83/47/554138347.db2.gz VCVIBXGZJYTLMS-MGBGTMOVSA-N 1 0 600.756 6.763 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccc(OCCCC)c(OC)c2)cc1 ZINC000098046388 554138353 /nfs/dbraw/zinc/13/83/53/554138353.db2.gz JUSXALOJXDFDJQ-SSEXGKCCSA-N 1 0 566.739 6.363 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000098046399 554138601 /nfs/dbraw/zinc/13/86/01/554138601.db2.gz ZNHNPWJLXLSKGK-HKBQPEDESA-N 1 0 580.766 6.753 50 30 KKEARO COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCc1ccccc1 ZINC000098046586 554141215 /nfs/dbraw/zinc/14/12/15/554141215.db2.gz ARFGUICVEDKKHM-LJAQVGFWSA-N 1 0 540.616 5.550 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OCCOc2ccccc2C)cc1 ZINC000098047204 554147728 /nfs/dbraw/zinc/14/77/28/554147728.db2.gz KCJHQQYXGLDCFC-LJAQVGFWSA-N 1 0 546.664 5.664 50 30 KKEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1Cl ZINC000098047697 554154403 /nfs/dbraw/zinc/15/44/03/554154403.db2.gz WRRRKIDFCRLSLW-GDLZYMKVSA-N 1 0 563.094 6.238 50 30 KKEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1 ZINC000036301679 554211269 /nfs/dbraw/zinc/21/12/69/554211269.db2.gz WYFYFOCRWPEUBP-HSZRJFAPSA-N 1 0 500.039 5.411 50 30 KKEARO N#Cc1c2nc3ccccc3n2c(N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c2c1CCCC2 ZINC000050704823 554327547 /nfs/dbraw/zinc/32/75/47/554327547.db2.gz YRYWCTOMIUDDMV-HKBQPEDESA-N 1 0 532.091 6.803 50 30 KKEARO Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000050861085 554327859 /nfs/dbraw/zinc/32/78/59/554327859.db2.gz DGPYODZTWZIHBP-UHFFFAOYSA-N 1 0 561.733 7.478 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000101338240 554734773 /nfs/dbraw/zinc/73/47/73/554734773.db2.gz NUQBSDORBFEWJE-UMSFTDKQSA-N 1 0 598.784 7.453 50 30 KKEARO CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000101338263 554734833 /nfs/dbraw/zinc/73/48/33/554734833.db2.gz DTZINICMJCXXIZ-PGUFJCEWSA-N 1 0 628.810 7.462 50 30 KKEARO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@@H](c1ccccc1Cl)[NH+]1CCCCCC1 ZINC000101360431 554742218 /nfs/dbraw/zinc/74/22/18/554742218.db2.gz HLXZLRCLQMXHTL-LJAQVGFWSA-N 1 0 561.513 8.128 50 30 KKEARO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NC[C@H](c1ccccc1Cl)[NH+]1CCCCCC1 ZINC000101360434 554742224 /nfs/dbraw/zinc/74/22/24/554742224.db2.gz HLXZLRCLQMXHTL-GDLZYMKVSA-N 1 0 561.513 8.128 50 30 KKEARO CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000101998030 554865582 /nfs/dbraw/zinc/86/55/82/554865582.db2.gz DNUFYPCTUOHQJJ-UHFFFAOYSA-N 1 0 555.682 6.055 50 30 KKEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102169728 554891156 /nfs/dbraw/zinc/89/11/56/554891156.db2.gz WFWHPHATXCOFMM-ZHHPLPSFSA-N 1 0 505.442 5.402 50 30 KKEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102169197 554891244 /nfs/dbraw/zinc/89/12/44/554891244.db2.gz IABJSEVDOSJNIF-VEZPTTSMSA-N 1 0 542.676 6.196 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102488446 554938822 /nfs/dbraw/zinc/93/88/22/554938822.db2.gz QSSORWTUZKAMGG-TXTDGAROSA-N 1 0 543.620 5.246 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102494273 554940064 /nfs/dbraw/zinc/94/00/64/554940064.db2.gz HHQXFIRPTGKPHP-DFXXOVSGSA-N 1 0 520.714 6.235 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000102496448 554940764 /nfs/dbraw/zinc/94/07/64/554940764.db2.gz YFDVNJXUEUKTRK-UUALVTFQSA-N 1 0 508.659 5.415 50 30 KKEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1 ZINC000102505411 554944523 /nfs/dbraw/zinc/94/45/23/554944523.db2.gz PCCWSPKRLKRDLF-UUALVTFQSA-N 1 0 500.595 5.169 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(Br)cc1 ZINC000102509027 554945702 /nfs/dbraw/zinc/94/57/02/554945702.db2.gz KJWCYPXRTBFYIY-ZHHPLPSFSA-N 1 0 541.442 5.358 50 30 KKEARO CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1OC ZINC000102519198 554949288 /nfs/dbraw/zinc/94/92/88/554949288.db2.gz GXMXJFICELSBSX-FCLPXNLHSA-N 1 0 564.723 5.741 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)c(OC)c1 ZINC000102525612 554951881 /nfs/dbraw/zinc/95/18/81/554951881.db2.gz QLRPWAUDTVALBC-WGGXKBPPSA-N 1 0 544.648 5.052 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(OCC)c(OC)c2)cc1C ZINC000102526461 554952161 /nfs/dbraw/zinc/95/21/61/554952161.db2.gz DOJTYAULDQRZPV-DFXXOVSGSA-N 1 0 538.685 5.345 50 30 KKEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Br)c2)ccc1OCc1ccccc1 ZINC000102534002 554955103 /nfs/dbraw/zinc/95/51/03/554955103.db2.gz OXLXPOADXUAESZ-UUALVTFQSA-N 1 0 563.492 5.710 50 30 KKEARO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000102559054 554966434 /nfs/dbraw/zinc/96/64/34/554966434.db2.gz XSXNQXRMWJAXCP-DFXXOVSGSA-N 1 0 536.669 5.180 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](C)C)ccc1OCCC(C)C ZINC000102562601 554968558 /nfs/dbraw/zinc/96/85/58/554968558.db2.gz DXCCMDCTRJHYEF-YJMWBXFMSA-N 1 0 550.696 5.207 50 30 KKEARO CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](CC)CC)ccc1OCc1ccccc1 ZINC000102624758 554988008 /nfs/dbraw/zinc/98/80/08/554988008.db2.gz IDQQOLOULDLLQP-AHPONGEQSA-N 1 0 586.685 5.199 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000102650990 554995946 /nfs/dbraw/zinc/99/59/46/554995946.db2.gz RPLYWORLYARGHG-MXGWOCHPSA-N 1 0 554.687 5.743 50 30 KKEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(Br)cc2)cc1C ZINC000102702924 555013289 /nfs/dbraw/zinc/01/32/89/555013289.db2.gz HPVUYUKPCLGYLB-IUKMQXEJSA-N 1 0 543.502 5.700 50 30 KKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(OC)c1 ZINC000102720506 555019956 /nfs/dbraw/zinc/01/99/56/555019956.db2.gz JKQNJIPIXUAZQH-MIOXIQPJSA-N 1 0 528.649 5.346 50 30 KKEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102727402 555022291 /nfs/dbraw/zinc/02/22/91/555022291.db2.gz NIFJDZUIGDUVOD-MIOXIQPJSA-N 1 0 512.650 5.510 50 30 KKEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102727398 555022355 /nfs/dbraw/zinc/02/23/55/555022355.db2.gz NIFJDZUIGDUVOD-WGGXKBPPSA-N 1 0 512.650 5.510 50 30 KKEARO CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000102858575 555089460 /nfs/dbraw/zinc/08/94/60/555089460.db2.gz FHQXPMQBJZUPRA-VVOYAKFZSA-N 1 0 534.697 5.733 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000102864568 555094155 /nfs/dbraw/zinc/09/41/55/555094155.db2.gz AZGAEMNPECCJSS-FCLPXNLHSA-N 1 0 564.723 5.597 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Br)cc1 ZINC000102879338 555108474 /nfs/dbraw/zinc/10/84/74/555108474.db2.gz YGXWQFCKUZHIMJ-ZHHPLPSFSA-N 1 0 511.416 5.349 50 30 KKEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(OCC(=O)Nc3ccc(CC)cc3)C(=O)N2CC[NH+](C)C)c1 ZINC000102925364 555149752 /nfs/dbraw/zinc/14/97/52/555149752.db2.gz WSEVRSLTAQVDJM-YTTGMZPUSA-N 1 0 583.729 5.583 50 30 KKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccc(Br)c1 ZINC000102927594 555152374 /nfs/dbraw/zinc/15/23/74/555152374.db2.gz PBBDBPZCGHJQIO-AYWGPLOBSA-N 1 0 541.442 5.358 50 30 KKEARO CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000102933318 555160510 /nfs/dbraw/zinc/16/05/10/555160510.db2.gz CGUSSGNRMNYUGO-WZEFDDPJSA-N 1 0 520.670 5.343 50 30 KKEARO CCCCCCCCCCCC(=O)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](CC)CC1)C1CC1 ZINC000102999572 555199286 /nfs/dbraw/zinc/19/92/86/555199286.db2.gz MTPMFVVLSONUIX-UHFFFAOYSA-N 1 0 539.784 6.874 50 30 KKEARO CCCCCCCCCCCCCCCC(=O)Nc1ccc2[nH]cc(CC[N@H+](CCC)CC3CC3)c2c1 ZINC000103001156 555201283 /nfs/dbraw/zinc/20/12/83/555201283.db2.gz CGWTVDUIONIVHZ-UHFFFAOYSA-N 1 0 509.823 9.252 50 30 KKEARO O=C(Nc1ccc2[nH]cc(CC[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1)C(F)(F)C(F)(F)C(F)(F)F ZINC000103146669 555313998 /nfs/dbraw/zinc/31/39/98/555313998.db2.gz XDJVIAAAVDVNRN-UHFFFAOYSA-N 1 0 584.458 6.323 50 30 KKEARO CCN1c2ccccc2C(C)(C)/C1=C\C=C\C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccccc2C1(C)C ZINC000103685194 555462307 /nfs/dbraw/zinc/46/23/07/555462307.db2.gz BDEQWBDLJJJMCP-UHFFFAOYSA-N 1 0 568.738 6.488 50 30 KKEARO COc1ccc(-c2c3c4cc(OC)c(OC)cc4ccn3c(C)[n+]2CC(=O)c2ccc(Cl)cc2)cc1OC ZINC000104170409 571376025 /nfs/dbraw/zinc/37/60/25/571376025.db2.gz PPIBYRAZEYZBRM-UHFFFAOYSA-N 1 0 532.016 5.926 50 30 KKEARO O=C1/C(=N\c2ccc3ccccc3c2)c2ccccc2N1CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000140438489 571455865 /nfs/dbraw/zinc/45/58/65/571455865.db2.gz KTNQBBFYKXGENZ-LLLYXHGFSA-N 1 0 536.679 6.672 50 30 KKEARO C[C@@H](O[C@H]1CC[C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000142756449 571456062 /nfs/dbraw/zinc/45/60/62/571456062.db2.gz ZEOACXNVKQSUNX-ZLOCICERSA-N 1 0 565.573 8.635 50 30 KKEARO COc1ccc(Nc2nc(C[N+]3(Cc4csc(Nc5ccc(OC)cc5)n4)CCN(Cc4ccc(C#N)cc4)CC3)cs2)cc1 ZINC000150484419 571514993 /nfs/dbraw/zinc/51/49/93/571514993.db2.gz OVVLWGCWQOOXPP-UHFFFAOYSA-N 1 0 638.843 7.008 50 30 KKEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc21 ZINC000199519884 571569020 /nfs/dbraw/zinc/56/90/20/571569020.db2.gz IQMKPBFOEWWDIQ-FSTMGOICSA-N 1 0 594.625 7.205 50 30 KKEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000217459740 571601660 /nfs/dbraw/zinc/60/16/60/571601660.db2.gz YFSJFJGUSDZTSP-QKGNOAGXSA-N 1 0 535.128 5.574 50 30 biogenic KKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CC[C@H](c5ccc(F)cc5)[C@@H](COc5ccc6c(c5)OCO6)C4)[C@H]3C[C@@H]12 ZINC000230011176 572178551 /nfs/dbraw/zinc/17/85/51/572178551.db2.gz PFHSYTOKTREZFF-DGDQYRQOSA-N 1 0 561.694 6.353 50 30 biogenic KKEARO CCCCCCCCC(=O)N1CCN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2ccccc2C)C[C@H]1C ZINC000248083669 572253249 /nfs/dbraw/zinc/25/32/49/572253249.db2.gz KELPGJRNJIWNQE-OOWIMERYSA-N 1 0 523.787 6.204 50 30 KKEARO C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc(OC)c3)N3C=Cc4ccccc4[C@H]3[C@]23c2ccccc2NC3=O)cc1 ZINC000248147216 572255415 /nfs/dbraw/zinc/25/54/15/572255415.db2.gz TWASYXLAYVVVEI-ZPULPCPSSA-N 1 0 582.656 6.242 50 30 KKEARO CC(C)CN(C[C@H]1C[N@H+](Cc2ccc(C(F)(F)F)cc2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000248214692 572256763 /nfs/dbraw/zinc/25/67/63/572256763.db2.gz FTUBFKKBHKVXAZ-YWEHKCAJSA-N 1 0 580.588 7.877 50 30 KKEARO CC(C)CN(C[C@@H]1C[N@H+](Cc2cccc(C(F)(F)F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000248224829 572256785 /nfs/dbraw/zinc/25/67/85/572256785.db2.gz IUNKPUUJZYOVBE-CUBQBAPOSA-N 1 0 580.588 7.877 50 30 KKEARO COc1ccc(CC/N=C2/C[C@H](c3ccccc3)[N@H+](CCc3ccc(OC)c(OC)c3)C[C@]2(C)O)cc1OC ZINC000250252530 572258956 /nfs/dbraw/zinc/25/89/56/572258956.db2.gz TYHNYIKMAKFKGA-SPZZCYSYSA-N 1 0 532.681 5.145 50 30 KKEARO C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@@H](C1=CCOC1=O)[NH+]1CCN(c2ccccc2F)CC1 ZINC000250604812 572259161 /nfs/dbraw/zinc/25/91/61/572259161.db2.gz ANBNJZPPIQCICX-VIHPJYLMSA-N 1 0 596.740 5.073 50 30 KKEARO C[NH+](C)CCOc1cccc(C=NN2CCN([C@H]3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)c1 ZINC000252615402 572268598 /nfs/dbraw/zinc/26/85/98/572268598.db2.gz JRWQSZYMLRVPHY-MHZLTWQESA-N 1 0 521.130 5.681 50 30 KKEARO Clc1cc(Cl)c([N-][NH+]=Cc2ccc(C=NNc3c(Cl)cc(Cl)cc3Cl)cc2)c(Cl)c1 ZINC000252630476 572271335 /nfs/dbraw/zinc/27/13/35/572271335.db2.gz VAKBJVMCHQMWIF-UHFFFAOYSA-N 1 0 521.062 8.499 50 30 KKEARO CCCCCCCCCCCC/[NH+]=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@H]3C=CC(=O)O3)CC[C@]12O ZINC000253502168 572295304 /nfs/dbraw/zinc/29/53/04/572295304.db2.gz FQJYFXFWPUOPTA-QICFRIGYSA-N 1 0 571.843 6.689 50 30 KKEARO COc1ccc([C@]2(CCNC(=O)CON=C3C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000253533336 572299300 /nfs/dbraw/zinc/29/93/00/572299300.db2.gz HYHFNIUSIBDVRR-SSMVHSCMSA-N 1 0 619.891 6.496 50 30 KKEARO C[C@@H]1C[C@@](CCNC(=O)CON=C2C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@@H+]1C ZINC000253533251 572299314 /nfs/dbraw/zinc/29/93/14/572299314.db2.gz DUWJWUDMHJCAJI-RCSBIZBYSA-N 1 0 589.865 6.487 50 30 KKEARO COc1ccc(N=C2S/C(=C\c3ccc(OC(F)F)cc3)C(=O)N2CC[NH+](C(C)C)C(C)C)cc1 ZINC000254523358 572302927 /nfs/dbraw/zinc/30/29/27/572302927.db2.gz IIUZKTGVMRYPSO-AQQGHWPGSA-N 1 0 503.615 6.019 50 30 KKEARO COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000257360798 572322185 /nfs/dbraw/zinc/32/21/85/572322185.db2.gz HYHFNIUSIBDVRR-NZKDGRIVSA-N 1 0 619.891 6.496 50 30 KKEARO COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1 ZINC000257360797 572322210 /nfs/dbraw/zinc/32/22/10/572322210.db2.gz HYHFNIUSIBDVRR-MMZAUEERSA-N 1 0 619.891 6.496 50 30 KKEARO COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000257360796 572322212 /nfs/dbraw/zinc/32/22/12/572322212.db2.gz HYHFNIUSIBDVRR-LVYFECSPSA-N 1 0 619.891 6.496 50 30 KKEARO