smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCN(Cc3coc([O-])c(CN4CCN(c5ccccn5)CC4)c3=O)CC2)cc1 ZINC000101373831 569794978 /nfs/dbraw/zinc/79/49/78/569794978.db2.gz YCSITXREHIPXGZ-UHFFFAOYSA-N -1 3 491.592 2.393 50 10 JECAHM COc1ccc(N2CCN(Cc3coc(=O)c(CN4CCN(c5ccccn5)CC4)c3[O-])CC2)cc1 ZINC000101373831 569794979 /nfs/dbraw/zinc/79/49/79/569794979.db2.gz YCSITXREHIPXGZ-UHFFFAOYSA-N -1 3 491.592 2.393 50 10 JECAHM C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2[O-])[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21 ZINC000101995516 569808678 /nfs/dbraw/zinc/80/86/78/569808678.db2.gz RDAKYKIUVBXMMM-NLDJYOPPSA-N -1 3 461.268 2.154 50 10 JECAHM COc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(OC)c4[O-])[NH2+][C@@](CCSC)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000103002185 569831385 /nfs/dbraw/zinc/83/13/85/569831385.db2.gz QLAXUAXBXIZJAY-UAKAABGRSA-N -1 3 486.546 2.436 50 10 JECAHM COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2cccc(OC)c2[O-])[NH2+][C@]3(CCSC)C(=O)[O-])cc1 ZINC000230007290 570043329 /nfs/dbraw/zinc/04/33/29/570043329.db2.gz QLAXUAXBXIZJAY-LYXWCMDISA-N -1 3 486.546 2.436 50 10 JECAHM CCCC[N@H+](CC)Cc1c(-c2ccccc2[O-])[n-]n(C(=O)c2ccccc2S(N)(=O)=O)c1=O ZINC000248234902 570076447 /nfs/dbraw/zinc/07/64/47/570076447.db2.gz MEWUVHBVRUHDIW-GOSISDBHSA-N -1 3 472.567 2.165 50 10 JECAHM CCCC[N@@H+](CC)Cc1c(-c2ccccc2[O-])[n-]n(C(=O)c2ccccc2S(N)(=O)=O)c1=O ZINC000248234902 570076448 /nfs/dbraw/zinc/07/64/48/570076448.db2.gz MEWUVHBVRUHDIW-GOSISDBHSA-N -1 3 472.567 2.165 50 10 JECAHM C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2[O-])[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21 ZINC000015240118 555890378 /nfs/dbraw/zinc/89/03/78/555890378.db2.gz RDAKYKIUVBXMMM-ROYATCLZSA-N -1 3 461.268 2.154 50 10 JECAHM COc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]cn3)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1[O-] ZINC000015276767 555892319 /nfs/dbraw/zinc/89/23/19/555892319.db2.gz ZXWDWYSITBIUGA-RAZUEPIFSA-N -1 3 496.907 2.294 50 10 JECAHM CN1CCN(Cc2cc(I)cc(I)c2[O-])CC1 ZINC000023281826 556037928 /nfs/dbraw/zinc/03/79/28/556037928.db2.gz GBJDDVJUUXLNCT-UHFFFAOYSA-N -1 3 458.081 2.349 50 10 JECAHM COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=S)N(C4CCCCC4)C1=O)N(C)CC3)OCO2 ZINC000019361088 556345178 /nfs/dbraw/zinc/34/51/78/556345178.db2.gz ULRBNGIMRKCHGI-NIFLVVHWSA-N -1 3 486.594 2.002 50 10 biogenic JECAHM CCCCCC(=O)N1CCN(c2nc(CN3CCN(c4ccc(OC)cc4)CC3)cc(=O)[n-]2)CC1 ZINC000035926441 569729920 /nfs/dbraw/zinc/72/99/20/569729920.db2.gz ACTRBUOEOSURCE-UHFFFAOYSA-N -1 3 482.629 2.330 50 10 JECAHM COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(OC)cc4[O-])[NH2+][C@@](CCSC)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000103002173 569831396 /nfs/dbraw/zinc/83/13/96/569831396.db2.gz XFHSYDWHPZOBMB-CMCWBKRRSA-N -1 3 486.546 2.436 50 10 JECAHM COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=S)N(C4CCCCC4)C1=O)N(C)CC3)OCO2 ZINC000104089477 569840680 /nfs/dbraw/zinc/84/06/80/569840680.db2.gz ULRBNGIMRKCHGI-YTBHAWNYSA-N -1 3 486.594 2.414 50 10 JECAHM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C2=O)cc1OC ZINC000020501966 523946249 /nfs/dbraw/zinc/94/62/49/523946249.db2.gz VTSYFCGXNBVLOW-XLNRJJMWSA-N -1 3 492.576 2.463 50 10 JECAHM CN1CCc2cc([C@H](C[N-]S(=O)(=O)c3ccc(F)cc3F)N3CCN(C)CC3)ccc21 ZINC000022735864 523999419 /nfs/dbraw/zinc/99/94/19/523999419.db2.gz ZAEIQJIGRRCWHX-NRFANRHFSA-N -1 3 450.555 2.224 50 10 JECAHM COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(c4cccc(C)c4)C1=O)N(C)CC3)OCO2 ZINC000020113149 555650919 /nfs/dbraw/zinc/65/09/19/555650919.db2.gz RNPSCOMLSIOKDR-PNDHZVEESA-N -1 3 478.505 2.018 50 10 biogenic JECAHM COc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]cn3)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)c1[O-] ZINC000100130647 569753436 /nfs/dbraw/zinc/75/34/36/569753436.db2.gz ZXWDWYSITBIUGA-LYXWCMDISA-N -1 3 496.907 2.294 50 10 JECAHM COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=S)N(c4ccc(F)cc4)C1=O)N(C)CC3)OCO2 ZINC000104055885 569840173 /nfs/dbraw/zinc/84/01/73/569840173.db2.gz WRCGZELKTUXIHB-KGZWWPETSA-N -1 3 498.536 2.013 50 10 JECAHM CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(OC)cc2[O-])[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21 ZINC000245236341 570057128 /nfs/dbraw/zinc/05/71/28/570057128.db2.gz RLSPUGROUIKIDX-KTIHBUSBSA-N -1 3 454.479 2.483 50 10 JECAHM CN1CCc2cc([C@@H](C[N-]S(=O)(=O)c3ccc(F)cc3F)N3CCN(C)CC3)ccc21 ZINC000022735867 523998256 /nfs/dbraw/zinc/99/82/56/523998256.db2.gz ZAEIQJIGRRCWHX-OAQYLSRUSA-N -1 3 450.555 2.224 50 10 JECAHM COC(=O)c1sccc1NC(=O)C[C@@H](CN1CCN(c2ccc(OC)cc2)CC1)C(=O)[O-] ZINC000061721941 569609173 /nfs/dbraw/zinc/60/91/73/569609173.db2.gz RPANICXRSQQMIA-HNNXBMFYSA-N -1 3 461.540 2.395 50 10 JECAHM COc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(OC)c4[O-])[NH2+][C@](CCSC)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000103002182 569831389 /nfs/dbraw/zinc/83/13/89/569831389.db2.gz QLAXUAXBXIZJAY-YDLHNXBPSA-N -1 3 486.546 2.436 50 10 JECAHM CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000239331274 570050847 /nfs/dbraw/zinc/05/08/47/570050847.db2.gz KKHQMUOUNGXXQT-XWQURZDVSA-N -1 3 456.520 2.120 50 10 JECAHM COC(=O)c1cnn2c1[nH]c(CSc1nc3c(nc[n-]c3=O)n1-c1ccc(C)cc1)cc2=O ZINC000046031459 522352582 /nfs/dbraw/zinc/35/25/82/522352582.db2.gz FIMYZVNDZKJSEY-UHFFFAOYSA-N -1 3 463.479 2.244 50 10 JECAHM COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(OC)cc2[O-])[NH2+][C@@]3(CCSC)C(=O)[O-])cc1 ZINC000019848584 555510201 /nfs/dbraw/zinc/51/02/01/555510201.db2.gz XFHSYDWHPZOBMB-AZXNSQLWSA-N -1 3 486.546 2.436 50 10 JECAHM CCN1CCN(c2ncc(-c3cc(=O)[n-]c(N4CCN(c5ccc(OC)cc5)CC4)n3)c(C)n2)CC1 ZINC000036235772 569757562 /nfs/dbraw/zinc/75/75/62/569757562.db2.gz VUVKOQKAOCKBDT-UHFFFAOYSA-N -1 3 490.612 2.012 50 10 JECAHM CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000217465326 569880051 /nfs/dbraw/zinc/88/00/51/569880051.db2.gz KKHQMUOUNGXXQT-ZQAYVECASA-N -1 3 456.520 2.120 50 10 JECAHM CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(OC)cc2[O-])[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21 ZINC000245236342 570057105 /nfs/dbraw/zinc/05/71/05/570057105.db2.gz RLSPUGROUIKIDX-ZSTWQFLISA-N -1 3 454.479 2.483 50 10 JECAHM COc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]cn3)(C(=O)[O-])[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1[O-] ZINC000247946732 570071585 /nfs/dbraw/zinc/07/15/85/570071585.db2.gz ZXWDWYSITBIUGA-FVJVTNMWSA-N -1 3 496.907 2.294 50 10 JECAHM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020624734 195191175 /nfs/dbraw/zinc/19/11/75/195191175.db2.gz NLNZHSFTJNSQKH-UHFFFAOYSA-N -1 3 452.463 2.128 50 10 JECAHM O=S(=O)(c1ccc(Br)s1)N1CCN(Cc2cc3c(cc2[O-])OCO3)CC1 ZINC000016694719 556154004 /nfs/dbraw/zinc/15/40/04/556154004.db2.gz CZUFACDKCKXWGL-UHFFFAOYSA-N -1 3 461.359 2.451 50 10 JECAHM COC(=O)c1sccc1NC(=O)C[C@H](CN1CCN(c2ccc(OC)cc2)CC1)C(=O)[O-] ZINC000061721940 569609273 /nfs/dbraw/zinc/60/92/73/569609273.db2.gz RPANICXRSQQMIA-OAHLLOKOSA-N -1 3 461.540 2.395 50 10 JECAHM CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)[N-]C3=O)o1 ZINC000100725712 569767906 /nfs/dbraw/zinc/76/79/06/569767906.db2.gz HTBUPUZVYWJAKT-WOJGMQOQSA-N -1 3 476.470 2.284 50 10 JECAHM CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(OC)cc2[O-])[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 ZINC000012469568 521303796 /nfs/dbraw/zinc/30/37/96/521303796.db2.gz RLSPUGROUIKIDX-SMOZNVCYSA-N -1 3 454.479 2.483 50 10 JECAHM COc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc(OC)c1[O-] ZINC000009191668 521956752 /nfs/dbraw/zinc/95/67/52/521956752.db2.gz WWZKMAKLFSFPOS-QNNYNMDTSA-N -1 3 457.512 2.431 50 10 JECAHM CCN1C(=O)C(=Cc2cc(I)c([O-])c(OC)c2)C(=O)N(CC)C1=S ZINC000009233749 555006797 /nfs/dbraw/zinc/00/67/97/555006797.db2.gz OPCGZSINVZSBAQ-UHFFFAOYSA-N -1 3 460.293 2.384 50 10 JECAHM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C2=O)c1 ZINC000019996329 555577027 /nfs/dbraw/zinc/57/70/27/555577027.db2.gz LHEDFDXEKXFXGB-HMMYKYKNSA-N -1 3 464.522 2.425 50 10 JECAHM COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(c4cccc(C)c4)C1=O)N(C)CC3)OCO2 ZINC000020113151 555651107 /nfs/dbraw/zinc/65/11/07/555651107.db2.gz RNPSCOMLSIOKDR-UWKDKTGGSA-N -1 3 478.505 2.018 50 10 biogenic JECAHM COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(OC)cc4[O-])[NH2+][C@](CCSC)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000103002169 569831455 /nfs/dbraw/zinc/83/14/55/569831455.db2.gz XFHSYDWHPZOBMB-VKDGWMQASA-N -1 3 486.546 2.436 50 10 JECAHM COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=S)N(c4ccc(F)cc4)C1=O)N(C)CC3)OCO2 ZINC000104142907 569841917 /nfs/dbraw/zinc/84/19/17/569841917.db2.gz WRCGZELKTUXIHB-BRVCPTFNSA-N -1 3 498.536 2.425 50 10 JECAHM COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2cccc(OC)c2[O-])[NH2+][C@@]3(CCSC)C(=O)[O-])cc1 ZINC000019848588 555510204 /nfs/dbraw/zinc/51/02/04/555510204.db2.gz QLAXUAXBXIZJAY-GSRZOBFVSA-N -1 3 486.546 2.436 50 10 JECAHM COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=S)N(c4ccc(C)cc4)C1=O)N(C)CC3)OCO2 ZINC000100790417 569770057 /nfs/dbraw/zinc/77/00/57/569770057.db2.gz VLLPPKHLYWHYGZ-RLGUWMIQSA-N -1 3 494.573 2.183 50 10 biogenic JECAHM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C2=O)cc1OC ZINC000100930058 569776266 /nfs/dbraw/zinc/77/62/66/569776266.db2.gz VTSYFCGXNBVLOW-OQKWZONESA-N -1 3 492.576 2.463 50 10 JECAHM COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=S)N(Cc4ccccc4)C1=O)N(C)CC3)OCO2 ZINC000104130515 569841683 /nfs/dbraw/zinc/84/16/83/569841683.db2.gz ZJTGPMQFTPEPJV-ZKTNYTPDSA-N -1 3 494.573 2.281 50 10 JECAHM CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(OC)cc2[O-])[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 ZINC000169306046 569868225 /nfs/dbraw/zinc/86/82/25/569868225.db2.gz RLSPUGROUIKIDX-FIXDAVPBSA-N -1 3 454.479 2.483 50 10 JECAHM COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(OC)cc2[O-])[NH2+][C@]3(CCSC)C(=O)[O-])cc1 ZINC000230007275 570043374 /nfs/dbraw/zinc/04/33/74/570043374.db2.gz XFHSYDWHPZOBMB-XHOYROJHSA-N -1 3 486.546 2.436 50 10 JECAHM COc1c([O-])c(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000238900852 570047618 /nfs/dbraw/zinc/04/76/18/570047618.db2.gz KKTNUFPLDSDJOK-BZTQBWJGSA-N -1 3 627.090 2.360 50 10 JECAHM COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=S)N(c4ccc(F)cc4)C1=O)N(C)CC3)OCO2 ZINC000002145911 554066446 /nfs/dbraw/zinc/06/64/46/554066446.db2.gz WRCGZELKTUXIHB-LPPOOGIUSA-N -1 3 498.536 2.013 50 10 biogenic JECAHM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N(C)Cc1ccc(N2CCCCC2)cc1 ZINC000009220625 554989661 /nfs/dbraw/zinc/98/96/61/554989661.db2.gz ACJQCNKSXJQANZ-UHFFFAOYSA-N -1 3 453.587 2.496 50 10 JECAHM COc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccc(O)cc3[O-])[NH2+][C@@](CC(C)C)(C(=O)[O-])[C@H]2C1=O ZINC000015276188 555891973 /nfs/dbraw/zinc/89/19/73/555891973.db2.gz FIVDXJYNHZJKPR-CMCWBKRRSA-N -1 3 454.479 2.426 50 10 JECAHM CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000239331273 570050857 /nfs/dbraw/zinc/05/08/57/570050857.db2.gz KKHQMUOUNGXXQT-KCESLBEFSA-N -1 3 456.520 2.120 50 10 JECAHM COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccc(O)cc1[O-])[NH2+][C@@]2(CC(C)C)C(=O)[O-] ZINC000008867941 554761755 /nfs/dbraw/zinc/76/17/55/554761755.db2.gz FIVDXJYNHZJKPR-AZXNSQLWSA-N -1 3 454.479 2.426 50 10 JECAHM CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000013452398 555400891 /nfs/dbraw/zinc/40/08/91/555400891.db2.gz KKHQMUOUNGXXQT-LVBDUCALSA-N -1 3 456.520 2.120 50 10 JECAHM COc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccc(O)cc3[O-])[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]2C1=O ZINC000036033874 569752383 /nfs/dbraw/zinc/75/23/83/569752383.db2.gz FIVDXJYNHZJKPR-VKDGWMQASA-N -1 3 454.479 2.426 50 10 JECAHM COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=S)N(c4ccc(C)cc4)C1=O)N(C)CC3)OCO2 ZINC000100790414 569770070 /nfs/dbraw/zinc/77/00/70/569770070.db2.gz VLLPPKHLYWHYGZ-ZKTNYTPDSA-N -1 3 494.573 2.183 50 10 biogenic JECAHM CCOC(=O)CN1c2ccc(Br)cc2[C@@]2(OC(c3ccc([O-])cc3)=NN2C(C)=O)C1=O ZINC000012413324 520781098 /nfs/dbraw/zinc/78/10/98/520781098.db2.gz ZPIYPSJCPSCXEF-OAQYLSRUSA-N -1 3 488.294 2.458 50 10 JECAHM COc1ccc(F)cc1S(=O)(=O)[N-]C[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000021754720 524326329 /nfs/dbraw/zinc/32/63/29/524326329.db2.gz JUQRRXOYDULFGO-FQEVSTJZSA-N -1 3 450.580 2.167 50 10 JECAHM COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=S)N(C4CCCCC4)C1=O)N(C)CC3)OCO2 ZINC000002145940 554066324 /nfs/dbraw/zinc/06/63/24/554066324.db2.gz ULRBNGIMRKCHGI-ABPVARSCSA-N -1 3 486.594 2.002 50 10 JECAHM C[C@@]1(c2ccccc2)NC(=O)N([N-]C(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)C1=O ZINC000008883343 554778240 /nfs/dbraw/zinc/77/82/40/554778240.db2.gz XPARCWXTYTYMAT-MHZLTWQESA-N -1 3 497.463 2.117 50 10 JECAHM COc1ccc(N2CCN(CCCNC(=O)[C@@H]([N-]S(=O)(=O)c3cccs3)C(C)C)CC2)cc1 ZINC000009528423 555322284 /nfs/dbraw/zinc/32/22/84/555322284.db2.gz SKBAYDINSATBIG-QFIPXVFZSA-N -1 3 494.683 2.388 50 10 JECAHM CCCN1CCc2nc(SCC(=O)N3CCN(c4ccc(OC)cc4)CC3)[n-]c(=O)c2C1 ZINC000067291866 569685908 /nfs/dbraw/zinc/68/59/08/569685908.db2.gz MLTPGLRSGXBQCO-UHFFFAOYSA-N -1 3 457.600 2.400 50 10 JECAHM COc1ccc(N2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)C5CCCCC5)CC4)n3)CC2)cc1 ZINC000035926437 569729744 /nfs/dbraw/zinc/72/97/44/569729744.db2.gz CCJCLLYZWRJKAG-UHFFFAOYSA-N -1 3 494.640 2.330 50 10 JECAHM COc1ccc(F)cc1S(=O)(=O)[N-]C[C@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000021754717 524326453 /nfs/dbraw/zinc/32/64/53/524326453.db2.gz JUQRRXOYDULFGO-HXUWFJFHSA-N -1 3 450.580 2.167 50 10 JECAHM COc1ccc(N2CCN(c3nc(CSc4nnnn4-c4ccccc4)cc(=O)[n-]3)CC2)cc1 ZINC000008974059 554845526 /nfs/dbraw/zinc/84/55/26/554845526.db2.gz SIBZDGMCKIYBCR-UHFFFAOYSA-N -1 3 476.566 2.373 50 10 JECAHM COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccc(O)cc1[O-])[NH2+][C@]2(CC(C)C)C(=O)[O-] ZINC000008867944 554761670 /nfs/dbraw/zinc/76/16/70/554761670.db2.gz FIVDXJYNHZJKPR-XHOYROJHSA-N -1 3 454.479 2.426 50 10 JECAHM Cc1cc(C(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009470979 555254355 /nfs/dbraw/zinc/25/43/55/555254355.db2.gz XFRPMDJEPRRPES-UHFFFAOYSA-N -1 3 475.457 2.252 50 10 JECAHM C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2[O-])[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21 ZINC000101995509 569808667 /nfs/dbraw/zinc/80/86/67/569808667.db2.gz RDAKYKIUVBXMMM-ASKKUZCQSA-N -1 3 461.268 2.154 50 10 JECAHM C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2[O-])[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21 ZINC000101995513 569808684 /nfs/dbraw/zinc/80/86/84/569808684.db2.gz RDAKYKIUVBXMMM-MFCZKXCZSA-N -1 3 461.268 2.154 50 10 JECAHM COc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]cn3)(C(=O)[O-])[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)c1[O-] ZINC000103003877 569831366 /nfs/dbraw/zinc/83/13/66/569831366.db2.gz ZXWDWYSITBIUGA-YDLHNXBPSA-N -1 3 496.907 2.294 50 10 JECAHM COc1cc([N-]S(=O)(=O)c2c(C)cc(C)c(NS(C)(=O)=O)c2C)ccc1NS(C)(=O)=O ZINC000048286311 569845573 /nfs/dbraw/zinc/84/55/73/569845573.db2.gz XAEUDDOOQPUXGY-UHFFFAOYSA-N -1 3 491.613 2.164 50 10 JECAHM COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=S)N(c4ccc(F)cc4)C1=O)N(C)CC3)OCO2 ZINC000020410774 521888661 /nfs/dbraw/zinc/88/86/61/521888661.db2.gz WRCGZELKTUXIHB-RNIVLKNTSA-N -1 3 498.536 2.013 50 10 biogenic JECAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCCN1CCOCC1 ZINC000020287330 555755712 /nfs/dbraw/zinc/75/57/12/555755712.db2.gz QEGFTQYOBNMBIT-HKWRFOASSA-N -1 3 457.556 2.148 50 10 JECAHM CCCC[N@H+](CC)Cc1c(-c2ccccc2[O-])[n-]n(C(=O)c2ccccc2S(N)(=O)=O)c1=O ZINC000248234908 570076472 /nfs/dbraw/zinc/07/64/72/570076472.db2.gz MEWUVHBVRUHDIW-SFHVURJKSA-N -1 3 472.567 2.165 50 10 JECAHM CCCC[N@@H+](CC)Cc1c(-c2ccccc2[O-])[n-]n(C(=O)c2ccccc2S(N)(=O)=O)c1=O ZINC000248234908 570076473 /nfs/dbraw/zinc/07/64/73/570076473.db2.gz MEWUVHBVRUHDIW-SFHVURJKSA-N -1 3 472.567 2.165 50 10 JECAHM COc1ccc(N2CCN(C(=O)C[N-]S(=O)(=O)c3ccc(Br)s3)CC2)cc1 ZINC000002465365 554223912 /nfs/dbraw/zinc/22/39/12/554223912.db2.gz URSFXDBRFQOLMF-UHFFFAOYSA-N -1 3 474.402 2.146 50 10 JECAHM C[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)C1=O ZINC000008883347 554778212 /nfs/dbraw/zinc/77/82/12/554778212.db2.gz XPARCWXTYTYMAT-HHHXNRCGSA-N -1 3 497.463 2.117 50 10 JECAHM COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=S)N(C4CCCCC4)C1=O)N(C)CC3)OCO2 ZINC000019361816 556345391 /nfs/dbraw/zinc/34/53/91/556345391.db2.gz ULRBNGIMRKCHGI-ZFOVBUMHSA-N -1 3 486.594 2.002 50 10 biogenic JECAHM COc1ccc(N2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)CC(C)(C)C)CC4)n3)CC2)cc1 ZINC000035926442 569729889 /nfs/dbraw/zinc/72/98/89/569729889.db2.gz BDXASROICNNRLL-UHFFFAOYSA-N -1 3 482.629 2.186 50 10 JECAHM COc1cc(/C=C2/SC(=S)N(CC(=O)[N-]C3=NCCS3)C2=O)cc(OC)c1OC ZINC000001767148 194135376 /nfs/dbraw/zinc/13/53/76/194135376.db2.gz RZCYMSLMIGTTST-MDWZMJQESA-N -1 3 453.567 2.133 50 10 JECAHM CCOC(=O)CN1c2ccc(Br)cc2[C@]2(OC(c3ccc([O-])cc3)=NN2C(C)=O)C1=O ZINC000012413326 520780232 /nfs/dbraw/zinc/78/02/32/520780232.db2.gz ZPIYPSJCPSCXEF-NRFANRHFSA-N -1 3 488.294 2.458 50 10 JECAHM COc1ccc(N2CCN(CCCNC(=O)[C@H]([N-]S(=O)(=O)c3cccs3)C(C)C)CC2)cc1 ZINC000009528424 555322567 /nfs/dbraw/zinc/32/25/67/555322567.db2.gz SKBAYDINSATBIG-JOCHJYFZSA-N -1 3 494.683 2.388 50 10 JECAHM