smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)NC(=O)CN1CC[NH+](Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000021763178 518729505 /nfs/dbraw/zinc/72/95/05/518729505.db2.gz QQQPVJSWIBTBJQ-UHFFFAOYSA-N 1 2 468.598 2.050 50 10 JECALO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2ccc3c(c2)CCN3C)c(C)c1C ZINC000012298777 524034970 /nfs/dbraw/zinc/03/49/70/524034970.db2.gz FSNFAGKRJAHHDA-QHCPKHFHSA-N 1 2 450.583 2.311 50 10 JECALO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2ccc3c(c2)CCN3C)c(C)c1C ZINC000012298777 524034974 /nfs/dbraw/zinc/03/49/74/524034974.db2.gz FSNFAGKRJAHHDA-QHCPKHFHSA-N 1 2 450.583 2.311 50 10 JECALO COc1ccc(N2CC[NH+](CCNC(=O)c3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1 ZINC000020488616 524424450 /nfs/dbraw/zinc/42/44/50/524424450.db2.gz MTUIGIQSASNGFB-UHFFFAOYSA-N 1 2 451.483 2.026 50 10 JECALO COc1ccccc1N1C(=O)C(=CNCC[NH+]2CCOCC2)C(=O)N(c2ccccc2OC)C1=S ZINC000019995791 555577051 /nfs/dbraw/zinc/57/70/51/555577051.db2.gz FQFXAMRCOBEPCX-UHFFFAOYSA-N 1 2 496.589 2.174 50 10 JECALO Cc1cc(C(=O)CSc2[nH+]cnc3c2cnn3C)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000011495047 555784109 /nfs/dbraw/zinc/78/41/09/555784109.db2.gz QUPHXRYNOSAKSK-UHFFFAOYSA-N 1 2 456.553 2.393 50 10 JECALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCCc3ccccc3)c3cccnc3)CC2)cc1 ZINC000056896153 563206167 /nfs/dbraw/zinc/20/61/67/563206167.db2.gz RZDGPFMJOTVGQH-SANMLTNESA-N 1 2 487.604 2.429 50 10 JECALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(F)cc1 ZINC000035962910 569737814 /nfs/dbraw/zinc/73/78/14/569737814.db2.gz JQGNDIVZDWXWNH-HSZRJFAPSA-N 1 2 455.534 2.023 50 10 JECALO CCC(=O)N1CC[NH+](CCNC=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)CC1 ZINC000100155267 569754251 /nfs/dbraw/zinc/75/42/51/569754251.db2.gz JIQFITKJGIUWHH-PYCFMQQDSA-N 1 2 476.537 2.373 50 10 JECALO COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[NH+]4CCN(c5ccccn5)CC4)c3[O-])CC2)cc1 ZINC000101373831 569794977 /nfs/dbraw/zinc/79/49/77/569794977.db2.gz YCSITXREHIPXGZ-UHFFFAOYSA-N 1 2 491.592 2.393 50 10 JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccccc4Cl)C1=O)[N@H+](C)CC3)OCO2 ZINC000020410713 521887468 /nfs/dbraw/zinc/88/74/68/521887468.db2.gz XXYOYPCHRJQHRH-QXSWTLKVSA-N 1 2 498.923 2.363 50 10 biogenic JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccccc4Cl)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020410713 521887476 /nfs/dbraw/zinc/88/74/76/521887476.db2.gz XXYOYPCHRJQHRH-QXSWTLKVSA-N 1 2 498.923 2.363 50 10 biogenic JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccccc4F)C1=O)[N@H+](C)CC3)OCO2 ZINC000020410746 521888226 /nfs/dbraw/zinc/88/82/26/521888226.db2.gz DRXYPGJWJRWFHW-QXSWTLKVSA-N 1 2 498.536 2.013 50 10 biogenic JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccccc4F)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020410746 521888238 /nfs/dbraw/zinc/88/82/38/521888238.db2.gz DRXYPGJWJRWFHW-QXSWTLKVSA-N 1 2 498.536 2.013 50 10 biogenic JECALO COc1ccc(N2CC[NH+](CCNC(=O)c3nnc4ccc(-c5ccccc5)nn43)CC2)cc1 ZINC000033282408 524425139 /nfs/dbraw/zinc/42/51/39/524425139.db2.gz WZMBYWGFIRDDIB-UHFFFAOYSA-N 1 2 457.538 2.352 50 10 JECALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)NC3CCCC3)CC2)cc1 ZINC000022698795 524426228 /nfs/dbraw/zinc/42/62/28/524426228.db2.gz DYLFQHALMNERIO-UHFFFAOYSA-N 1 2 454.571 2.247 50 10 JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccc(C)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000020113052 555650525 /nfs/dbraw/zinc/65/05/25/555650525.db2.gz ANTPLNOCOIBJHL-RLGUWMIQSA-N 1 2 478.505 2.018 50 10 biogenic JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccc(C)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020113052 555650529 /nfs/dbraw/zinc/65/05/29/555650529.db2.gz ANTPLNOCOIBJHL-RLGUWMIQSA-N 1 2 478.505 2.018 50 10 biogenic JECALO COc1cccc([C@@H]2[NH2+][C@](Cc3c[nH+]c[nH]3)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1O ZINC000015276767 555892309 /nfs/dbraw/zinc/89/23/09/555892309.db2.gz ZXWDWYSITBIUGA-RAZUEPIFSA-N 1 2 496.907 2.294 50 10 JECALO COc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]c[nH+]3)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1O ZINC000015276767 555892313 /nfs/dbraw/zinc/89/23/13/555892313.db2.gz ZXWDWYSITBIUGA-RAZUEPIFSA-N 1 2 496.907 2.294 50 10 JECALO C[NH+]1CCN(Cc2cc(I)cc(I)c2O)CC1 ZINC000023281826 556037925 /nfs/dbraw/zinc/03/79/25/556037925.db2.gz GBJDDVJUUXLNCT-UHFFFAOYSA-N 1 2 458.081 2.349 50 10 JECALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCc3ccco3)c3ccco3)CC2)cc1 ZINC000056946178 569593043 /nfs/dbraw/zinc/59/30/43/569593043.db2.gz SWTBIPMGDFJWKZ-OAQYLSRUSA-N 1 2 452.511 2.177 50 10 JECALO COC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414629 569599984 /nfs/dbraw/zinc/59/99/84/569599984.db2.gz BDGZHTFTFQLETJ-QHCPKHFHSA-N 1 2 466.538 2.307 50 10 JECALO CCCCCC(=O)N1CCN(c2nc(C[NH+]3CCN(c4ccc(OC)cc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926441 569729919 /nfs/dbraw/zinc/72/99/19/569729919.db2.gz ACTRBUOEOSURCE-UHFFFAOYSA-N 1 2 482.629 2.330 50 10 JECALO COC(=O)C1=CN(C2CC2)c2cc(N3CCN(c4cccc[nH+]4)CC3)c(F)cc2S1(=O)=O ZINC000033140741 522898200 /nfs/dbraw/zinc/89/82/00/522898200.db2.gz BFBVJXDVHSDOKP-UHFFFAOYSA-N 1 2 458.515 2.318 50 10 JECALO COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)C2=CNCC[NH+]2CCOCC2)cc1 ZINC000016115648 523878726 /nfs/dbraw/zinc/87/87/26/523878726.db2.gz VPNOOTVXBIAFRK-PGMHBOJBSA-N 1 2 451.483 2.160 50 10 JECALO CCC(=O)N1CC[NH+](CCNC=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)CC1 ZINC000019943811 555561937 /nfs/dbraw/zinc/56/19/37/555561937.db2.gz SUNLVLWWFMTAPJ-UHFFFAOYSA-N 1 2 487.645 2.470 50 10 JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4cccc(C)c4)C1=O)[N@H+](C)CC3)OCO2 ZINC000020113149 555650907 /nfs/dbraw/zinc/65/09/07/555650907.db2.gz RNPSCOMLSIOKDR-PNDHZVEESA-N 1 2 478.505 2.018 50 10 biogenic JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4cccc(C)c4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020113149 555650912 /nfs/dbraw/zinc/65/09/12/555650912.db2.gz RNPSCOMLSIOKDR-PNDHZVEESA-N 1 2 478.505 2.018 50 10 biogenic JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccccc4C)C1=O)[N@H+](C)CC3)OCO2 ZINC000019361989 556345263 /nfs/dbraw/zinc/34/52/63/556345263.db2.gz YPFSTCHJONPCIR-QMJOVRGKSA-N 1 2 478.505 2.018 50 10 biogenic JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccccc4C)C1=O)[N@@H+](C)CC3)OCO2 ZINC000019361989 556345267 /nfs/dbraw/zinc/34/52/67/556345267.db2.gz YPFSTCHJONPCIR-QMJOVRGKSA-N 1 2 478.505 2.018 50 10 biogenic JECALO CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=S)NCC)CC1 ZINC000019706939 556361053 /nfs/dbraw/zinc/36/10/53/556361053.db2.gz NANAAWVYGZFVNR-MNDPQUGUSA-N 1 2 473.603 2.083 50 10 JECALO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)Cc2ccc(F)cc2)CC1 ZINC000095108960 569721889 /nfs/dbraw/zinc/72/18/89/569721889.db2.gz XOSGGNAIFGQRDG-QJOMJCCJSA-N 1 2 494.527 2.317 50 10 JECALO COc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]c[nH+]3)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)c1O ZINC000100130647 569753435 /nfs/dbraw/zinc/75/34/35/569753435.db2.gz ZXWDWYSITBIUGA-LYXWCMDISA-N 1 2 496.907 2.294 50 10 JECALO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000100149228 569753982 /nfs/dbraw/zinc/75/39/82/569753982.db2.gz SLHJJYYGOPERCT-PGMHBOJBSA-N 1 2 480.500 2.388 50 10 JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccc(F)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000104055885 569840171 /nfs/dbraw/zinc/84/01/71/569840171.db2.gz WRCGZELKTUXIHB-KGZWWPETSA-N 1 2 498.536 2.013 50 10 JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccc(F)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000104055885 569840172 /nfs/dbraw/zinc/84/01/72/569840172.db2.gz WRCGZELKTUXIHB-KGZWWPETSA-N 1 2 498.536 2.013 50 10 JECALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3cccc(N4CCCCC4=O)c3)CC2)cc1 ZINC000049512259 569848130 /nfs/dbraw/zinc/84/81/30/569848130.db2.gz YDNUTDBPEQZQMG-UHFFFAOYSA-N 1 2 479.581 2.089 50 10 JECALO CCCCCCN1C(=O)NC(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000020410723 520077457 /nfs/dbraw/zinc/07/74/57/520077457.db2.gz NUISROJODGIQFP-TXQCQQFXSA-N 1 2 472.542 2.085 50 10 JECALO CCCCCCN1C(=O)NC(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O ZINC000020410723 520077462 /nfs/dbraw/zinc/07/74/62/520077462.db2.gz NUISROJODGIQFP-TXQCQQFXSA-N 1 2 472.542 2.085 50 10 JECALO O=C1/C(=C/c2c(=O)n3ccccc3nc2NCC[NH+]2CCOCC2)SC(=S)N1Cc1ccco1 ZINC000008857993 554754617 /nfs/dbraw/zinc/75/46/17/554754617.db2.gz WYGOEGPTXUIKFN-JXAWBTAJSA-N 1 2 497.602 2.433 50 10 JECALO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(NCC[NH+]3CCOCC3)nc12 ZINC000020266263 555748358 /nfs/dbraw/zinc/74/83/58/555748358.db2.gz SVVAUQIGPKIZSD-LGMDPLHJSA-N 1 2 473.624 2.357 50 10 JECALO O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCCC[NH+]1CCCCC1 ZINC000020291181 555761465 /nfs/dbraw/zinc/76/14/65/555761465.db2.gz POOXLLRNYKNUEP-DTQAZKPQSA-N 1 2 482.322 2.224 50 10 JECALO COc1ccc(N2CCN(CC(=O)N[C@@H](C)[C@H](c3ccccc3)[NH+]3CCOCC3)CC2)cc1 ZINC000012562260 556056137 /nfs/dbraw/zinc/05/61/37/556056137.db2.gz OXTUARLEGKYGKP-HFZDXXHNSA-N 1 2 452.599 2.395 50 10 JECALO COc1ccc(N2CCN(CC(=O)N[C@H](C)[C@@H](c3ccccc3)[NH+]3CCOCC3)CC2)cc1 ZINC000012562266 556056184 /nfs/dbraw/zinc/05/61/84/556056184.db2.gz OXTUARLEGKYGKP-RLWLMLJZSA-N 1 2 452.599 2.395 50 10 JECALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCc3ccco3)c3ccco3)CC2)cc1 ZINC000056946176 569593123 /nfs/dbraw/zinc/59/31/23/569593123.db2.gz SWTBIPMGDFJWKZ-NRFANRHFSA-N 1 2 452.511 2.177 50 10 JECALO COc1ccc(N2CCN(c3nnc(C(=O)NCC[NH+]4CCOCC4)c4ccccc43)CC2)cc1 ZINC000034838518 569666655 /nfs/dbraw/zinc/66/66/55/569666655.db2.gz XWNSNLHDWQVCSI-UHFFFAOYSA-N 1 2 476.581 2.027 50 10 JECALO COC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000067689566 569689606 /nfs/dbraw/zinc/68/96/06/569689606.db2.gz HHBFSPLVMQOTOZ-DEOSSOPVSA-N 1 2 496.564 2.316 50 10 JECALO COc1ccc(C[NH+]2CCN(C(=O)/C=C\C(=O)N3CCN(c4ccc(OC)cc4)CC3)CC2)cc1 ZINC000096133955 569736405 /nfs/dbraw/zinc/73/64/05/569736405.db2.gz DSERGMQQAKVQAV-QXMHVHEDSA-N 1 2 478.593 2.253 50 10 JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccc(C)c(C)c4)C1=O)[N@H+](C)CC3)OCO2 ZINC000104032304 569840024 /nfs/dbraw/zinc/84/00/24/569840024.db2.gz OATDKCWTINWDON-MVDPLZLPSA-N 1 2 492.532 2.326 50 10 JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccc(C)c(C)c4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000104032304 569840025 /nfs/dbraw/zinc/84/00/25/569840025.db2.gz OATDKCWTINWDON-MVDPLZLPSA-N 1 2 492.532 2.326 50 10 JECALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3cc(C)on3)CC2)cc1 ZINC000022698811 524427920 /nfs/dbraw/zinc/42/79/20/524427920.db2.gz KRBGZQUDQAPDBL-UHFFFAOYSA-N 1 2 467.526 2.123 50 10 JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccc(Cl)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000019361372 556345283 /nfs/dbraw/zinc/34/52/83/556345283.db2.gz HOTPAPZVWJPUEF-RNIVLKNTSA-N 1 2 498.923 2.363 50 10 biogenic JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccc(Cl)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000019361372 556345288 /nfs/dbraw/zinc/34/52/88/556345288.db2.gz HOTPAPZVWJPUEF-RNIVLKNTSA-N 1 2 498.923 2.363 50 10 biogenic JECALO COC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000057414845 569600168 /nfs/dbraw/zinc/60/01/68/569600168.db2.gz SFHVJSQKXSRVDC-HSZRJFAPSA-N 1 2 466.538 2.307 50 10 JECALO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)c2ccccc2)CC1 ZINC000100149252 569753978 /nfs/dbraw/zinc/75/39/78/569753978.db2.gz CXXFPNWTAIRYNF-XLNRJJMWSA-N 1 2 462.510 2.249 50 10 JECALO COc1cccc([C@@H]2[NH2+][C@](Cc3c[nH+]c[nH]3)(C(=O)[O-])[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1O ZINC000247946732 570071581 /nfs/dbraw/zinc/07/15/81/570071581.db2.gz ZXWDWYSITBIUGA-FVJVTNMWSA-N 1 2 496.907 2.294 50 10 JECALO Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020624734 195191172 /nfs/dbraw/zinc/19/11/72/195191172.db2.gz NLNZHSFTJNSQKH-UHFFFAOYSA-N 1 2 452.463 2.128 50 10 JECALO COCCN1C(=O)/C(=C\c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S ZINC000033248637 523787499 /nfs/dbraw/zinc/78/74/99/523787499.db2.gz ZABFFOCILKIKTF-DTQAZKPQSA-N 1 2 470.580 2.241 50 10 JECALO COc1ccc(N2CCN(CC(=O)N[C@H](C)[C@H](c3ccccc3)[NH+]3CCOCC3)CC2)cc1 ZINC000012562262 556056284 /nfs/dbraw/zinc/05/62/84/556056284.db2.gz OXTUARLEGKYGKP-QFQXNSOFSA-N 1 2 452.599 2.395 50 10 JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccccc4Cl)C1=O)[N@H+](C)CC3)OCO2 ZINC000019361798 556345378 /nfs/dbraw/zinc/34/53/78/556345378.db2.gz XXYOYPCHRJQHRH-OOXMNIKJSA-N 1 2 498.923 2.363 50 10 biogenic JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccccc4Cl)C1=O)[N@@H+](C)CC3)OCO2 ZINC000019361798 556345380 /nfs/dbraw/zinc/34/53/80/556345380.db2.gz XXYOYPCHRJQHRH-OOXMNIKJSA-N 1 2 498.923 2.363 50 10 biogenic JECALO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)c2ccccc2)CC1 ZINC000100105630 569753083 /nfs/dbraw/zinc/75/30/83/569753083.db2.gz CXXFPNWTAIRYNF-OQKWZONESA-N 1 2 462.510 2.249 50 10 JECALO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000100149243 569753974 /nfs/dbraw/zinc/75/39/74/569753974.db2.gz VFEDWYDRKQFYJW-JWGURIENSA-N 1 2 480.500 2.388 50 10 JECALO CCCCCCN1C(=O)NC(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000100750933 569768833 /nfs/dbraw/zinc/76/88/33/569768833.db2.gz NUISROJODGIQFP-MOKGIYGOSA-N 1 2 472.542 2.085 50 10 biogenic JECALO CCCCCCN1C(=O)NC(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O ZINC000100750933 569768836 /nfs/dbraw/zinc/76/88/36/569768836.db2.gz NUISROJODGIQFP-MOKGIYGOSA-N 1 2 472.542 2.085 50 10 biogenic JECALO COc1ccc(N2CCN3c4cc(OC)ccc4C[C@@H](C(=O)NCC[NH+]4CCOCC4)[C@@H]3C2)cc1 ZINC000169681982 569870982 /nfs/dbraw/zinc/87/09/82/569870982.db2.gz DJIVOYZPRCASAL-RSXGOPAZSA-N 1 2 480.609 2.020 50 10 JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccc(C)cc4)C1=O)[N+](C)(C)CC3)OCO2 ZINC000002106933 554047032 /nfs/dbraw/zinc/04/70/32/554047032.db2.gz CCIUEOWXVQICAQ-IBGZPJMESA-O 1 2 493.540 2.162 50 10 biogenic JECALO COc1ccc(OC)c(N2C(=O)NC(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)c1 ZINC000019996329 555577024 /nfs/dbraw/zinc/57/70/24/555577024.db2.gz LHEDFDXEKXFXGB-HMMYKYKNSA-N 1 2 464.522 2.425 50 10 JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4cccc(C)c4)C1=O)[N@H+](C)CC3)OCO2 ZINC000020113151 555651098 /nfs/dbraw/zinc/65/10/98/555651098.db2.gz RNPSCOMLSIOKDR-UWKDKTGGSA-N 1 2 478.505 2.018 50 10 biogenic JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4cccc(C)c4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020113151 555651100 /nfs/dbraw/zinc/65/11/00/555651100.db2.gz RNPSCOMLSIOKDR-UWKDKTGGSA-N 1 2 478.505 2.018 50 10 biogenic JECALO CC(=O)N1CC[NH+](CCNC=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)CC1 ZINC000028632431 556338765 /nfs/dbraw/zinc/33/87/65/556338765.db2.gz DXXWIOYGUWBDHW-UHFFFAOYSA-N 1 2 473.618 2.080 50 10 JECALO COC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000067689567 569689566 /nfs/dbraw/zinc/68/95/66/569689566.db2.gz HHBFSPLVMQOTOZ-XMMPIXPASA-N 1 2 496.564 2.316 50 10 JECALO CCCCCCN1C(=O)NC(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000100750930 569768848 /nfs/dbraw/zinc/76/88/48/569768848.db2.gz NUISROJODGIQFP-NWNNTGRJSA-N 1 2 472.542 2.085 50 10 biogenic JECALO CCCCCCN1C(=O)NC(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O ZINC000100750930 569768850 /nfs/dbraw/zinc/76/88/50/569768850.db2.gz NUISROJODGIQFP-NWNNTGRJSA-N 1 2 472.542 2.085 50 10 biogenic JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccc(F)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000104142907 569841912 /nfs/dbraw/zinc/84/19/12/569841912.db2.gz WRCGZELKTUXIHB-BRVCPTFNSA-N 1 2 498.536 2.425 50 10 JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccc(F)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000104142907 569841915 /nfs/dbraw/zinc/84/19/15/569841915.db2.gz WRCGZELKTUXIHB-BRVCPTFNSA-N 1 2 498.536 2.425 50 10 JECALO COc1ccc(N2CCN3c4cc(OC)ccc4C[C@@H](C(=O)NCC[NH+]4CCOCC4)[C@H]3C2)cc1 ZINC000104922616 569847491 /nfs/dbraw/zinc/84/74/91/569847491.db2.gz DJIVOYZPRCASAL-AOYPEHQESA-N 1 2 480.609 2.020 50 10 JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccc(C)c(C)c4)C1=O)[N@H+](C)CC3)OCO2 ZINC000020410803 521891090 /nfs/dbraw/zinc/89/10/90/521891090.db2.gz OATDKCWTINWDON-ZYNFKGNASA-N 1 2 492.532 2.326 50 10 biogenic JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccc(C)c(C)c4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020410803 521891097 /nfs/dbraw/zinc/89/10/97/521891097.db2.gz OATDKCWTINWDON-ZYNFKGNASA-N 1 2 492.532 2.326 50 10 biogenic JECALO CC[NH+](CC)CCCNC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O ZINC000002322936 554148081 /nfs/dbraw/zinc/14/80/81/554148081.db2.gz MJUBLYVDTBYIGE-NTCAYCPXSA-N 1 2 470.311 2.079 50 10 JECALO O=C1/C(=C\c2c(=O)n3ccccc3nc2NCC[NH+]2CCOCC2)SC(=S)N1Cc1ccco1 ZINC000023042551 556001811 /nfs/dbraw/zinc/00/18/11/556001811.db2.gz WYGOEGPTXUIKFN-NBVRZTHBSA-N 1 2 497.602 2.433 50 10 JECALO COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)cc1 ZINC000015822449 556010705 /nfs/dbraw/zinc/01/07/05/556010705.db2.gz GQFFWFGSCPKPKR-UHFFFAOYSA-N 1 2 472.611 2.050 50 10 JECALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCc3ccccc3)c3cccnc3)CC2)cc1 ZINC000016953842 556184727 /nfs/dbraw/zinc/18/47/27/556184727.db2.gz DTXGZQUMOZTVQP-VWLOTQADSA-N 1 2 473.577 2.386 50 10 JECALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCCc3ccccc3)c3cccnc3)CC2)cc1 ZINC000056896155 563206210 /nfs/dbraw/zinc/20/62/10/563206210.db2.gz RZDGPFMJOTVGQH-AREMUKBSSA-N 1 2 487.604 2.429 50 10 JECALO COC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000067204874 569677689 /nfs/dbraw/zinc/67/76/89/569677689.db2.gz UPGZPXAGDXIZKU-JOCHJYFZSA-N 1 2 454.502 2.438 50 10 JECALO CCOc1cc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4ccc(OC)cc4)CC3)C2C(=O)OC)ccc1O ZINC000067285732 569683439 /nfs/dbraw/zinc/68/34/39/569683439.db2.gz JLGPESBTBJMVCT-DEOSSOPVSA-N 1 2 496.564 2.403 50 10 JECALO CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=S)NCC)CC1 ZINC000100163469 569754291 /nfs/dbraw/zinc/75/42/91/569754291.db2.gz NANAAWVYGZFVNR-KNTRCKAVSA-N 1 2 473.603 2.083 50 10 JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccc(C)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000100790417 569770053 /nfs/dbraw/zinc/77/00/53/569770053.db2.gz VLLPPKHLYWHYGZ-RLGUWMIQSA-N 1 2 494.573 2.183 50 10 biogenic JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccc(C)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000100790417 569770055 /nfs/dbraw/zinc/77/00/55/569770055.db2.gz VLLPPKHLYWHYGZ-RLGUWMIQSA-N 1 2 494.573 2.183 50 10 biogenic JECALO COc1c(O)c(C[NH+]2CCN([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 570047617 /nfs/dbraw/zinc/04/76/17/570047617.db2.gz KKTNUFPLDSDJOK-BZTQBWJGSA-N 1 2 627.090 2.360 50 10 JECALO COc1ccc(N2CCN3c4cc(OC)ccc4C[C@H](C(=O)NCC[NH+]4CCOCC4)[C@H]3C2)cc1 ZINC000245279121 570061253 /nfs/dbraw/zinc/06/12/53/570061253.db2.gz DJIVOYZPRCASAL-AZGAKELHSA-N 1 2 480.609 2.020 50 10 JECALO COc1ccc(C[NH+]2CCN(C(=O)/C=C/C(=O)N3CCN(c4ccc(OC)cc4)CC3)CC2)cc1 ZINC000058081194 195364235 /nfs/dbraw/zinc/36/42/35/195364235.db2.gz DSERGMQQAKVQAV-VAWYXSNFSA-N 1 2 478.593 2.253 50 10 JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccccc4C)C1=O)[N@H+](C)CC3)OCO2 ZINC000020411160 521889168 /nfs/dbraw/zinc/88/91/68/521889168.db2.gz YPFSTCHJONPCIR-MUMAZLPKSA-N 1 2 478.505 2.018 50 10 biogenic JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccccc4C)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020411160 521889179 /nfs/dbraw/zinc/88/91/79/521889179.db2.gz YPFSTCHJONPCIR-MUMAZLPKSA-N 1 2 478.505 2.018 50 10 biogenic JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4cccc(Cl)c4)C1=O)[N@H+](C)CC3)OCO2 ZINC000002106983 554046931 /nfs/dbraw/zinc/04/69/31/554046931.db2.gz PRRMHMWHKWJYKF-LPPOOGIUSA-N 1 2 498.923 2.363 50 10 biogenic JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4cccc(Cl)c4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000002106983 554046934 /nfs/dbraw/zinc/04/69/34/554046934.db2.gz PRRMHMWHKWJYKF-LPPOOGIUSA-N 1 2 498.923 2.363 50 10 biogenic JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccc(F)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000002145911 554066442 /nfs/dbraw/zinc/06/64/42/554066442.db2.gz WRCGZELKTUXIHB-LPPOOGIUSA-N 1 2 498.536 2.013 50 10 biogenic JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccc(F)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000002145911 554066444 /nfs/dbraw/zinc/06/64/44/554066444.db2.gz WRCGZELKTUXIHB-LPPOOGIUSA-N 1 2 498.536 2.013 50 10 biogenic JECALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(Cc4ccc(N5CCCC5=O)cc4)C3=O)CC2)cc1 ZINC000019848969 555510806 /nfs/dbraw/zinc/51/08/06/555510806.db2.gz UIQLPQULNKHRDJ-QHCPKHFHSA-N 1 2 462.550 2.272 50 10 JECALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC[NH+]1CCN(c3ccc(OC)cc3)CC1)c2=O ZINC000012415769 555977069 /nfs/dbraw/zinc/97/70/69/555977069.db2.gz LRTYBBPPKPWEPU-UHFFFAOYSA-N 1 2 454.552 2.303 50 10 JECALO COC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000057414846 569600213 /nfs/dbraw/zinc/60/02/13/569600213.db2.gz SFHVJSQKXSRVDC-QHCPKHFHSA-N 1 2 466.538 2.307 50 10 JECALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(Cc4ccc(N5CCCC5=O)cc4)C3=O)CC2)cc1 ZINC000100143485 569753775 /nfs/dbraw/zinc/75/37/75/569753775.db2.gz UIQLPQULNKHRDJ-HSZRJFAPSA-N 1 2 462.550 2.272 50 10 JECALO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000100149229 569754051 /nfs/dbraw/zinc/75/40/51/569754051.db2.gz SLHJJYYGOPERCT-LTGZKZEYSA-N 1 2 480.500 2.388 50 10 JECALO COC(=O)C[C@@H](c1cnn(C)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253413272 570098213 /nfs/dbraw/zinc/09/82/13/570098213.db2.gz UILKFFFGECYTGO-NRFANRHFSA-N 1 2 482.537 2.105 50 10 JECALO CC[C@](C)(CNC(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)[NH+]1CCOCC1 ZINC000031924774 556411116 /nfs/dbraw/zinc/41/11/16/556411116.db2.gz MIRSEMFKSHOLNY-JOCHJYFZSA-N 1 2 492.554 2.332 50 10 JECALO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000100149250 569754020 /nfs/dbraw/zinc/75/40/20/569754020.db2.gz SQVJWCWLTFSAAN-CJLVFECKSA-N 1 2 480.500 2.388 50 10 JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccc(C)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000100790414 569770067 /nfs/dbraw/zinc/77/00/67/569770067.db2.gz VLLPPKHLYWHYGZ-ZKTNYTPDSA-N 1 2 494.573 2.183 50 10 biogenic JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccc(C)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000100790414 569770068 /nfs/dbraw/zinc/77/00/68/569770068.db2.gz VLLPPKHLYWHYGZ-ZKTNYTPDSA-N 1 2 494.573 2.183 50 10 biogenic JECALO CCCCCCN1C(=O)NC(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000020410721 520076740 /nfs/dbraw/zinc/07/67/40/520076740.db2.gz NUISROJODGIQFP-WBILKINKSA-N 1 2 472.542 2.085 50 10 JECALO CCCCCCN1C(=O)NC(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O ZINC000020410721 520076753 /nfs/dbraw/zinc/07/67/53/520076753.db2.gz NUISROJODGIQFP-WBILKINKSA-N 1 2 472.542 2.085 50 10 JECALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)NCc3ccco3)CC2)cc1 ZINC000022698803 524426702 /nfs/dbraw/zinc/42/67/02/524426702.db2.gz TYTXFGQEFMAGDS-UHFFFAOYSA-N 1 2 466.538 2.097 50 10 JECALO CC[C@@](C)(CNC(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)[NH+]1CCOCC1 ZINC000031924769 556411052 /nfs/dbraw/zinc/41/10/52/556411052.db2.gz MIRSEMFKSHOLNY-QFIPXVFZSA-N 1 2 492.554 2.332 50 10 JECALO COC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000067204871 569677565 /nfs/dbraw/zinc/67/75/65/569677565.db2.gz UPGZPXAGDXIZKU-QFIPXVFZSA-N 1 2 454.502 2.438 50 10 JECALO COc1ccc(N2CC[NH+](Cc3cc(=O)[nH]c(N4CCN(C(=O)C5CCCCC5)CC4)n3)CC2)cc1 ZINC000035926437 569729742 /nfs/dbraw/zinc/72/97/42/569729742.db2.gz CCJCLLYZWRJKAG-UHFFFAOYSA-N 1 2 494.640 2.330 50 10 JECALO O=C(C1CC1)N1CC[NH+](CCNC=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)CC1 ZINC000100478145 569761931 /nfs/dbraw/zinc/76/19/31/569761931.db2.gz HQBWJQAJBRUGND-PTGBLXJZSA-N 1 2 488.548 2.373 50 10 JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccccc4F)C1=O)[N@H+](C)CC3)OCO2 ZINC000104079286 569840512 /nfs/dbraw/zinc/84/05/12/569840512.db2.gz DRXYPGJWJRWFHW-SHRNQRGKSA-N 1 2 498.536 2.425 50 10 JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccccc4F)C1=O)[N@@H+](C)CC3)OCO2 ZINC000104079286 569840513 /nfs/dbraw/zinc/84/05/13/569840513.db2.gz DRXYPGJWJRWFHW-SHRNQRGKSA-N 1 2 498.536 2.425 50 10 JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccccc4F)C1=O)[N@H+](C)CC3)OCO2 ZINC000020410749 521890426 /nfs/dbraw/zinc/89/04/26/521890426.db2.gz DRXYPGJWJRWFHW-OOXMNIKJSA-N 1 2 498.536 2.013 50 10 biogenic JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccccc4F)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020410749 521890433 /nfs/dbraw/zinc/89/04/33/521890433.db2.gz DRXYPGJWJRWFHW-OOXMNIKJSA-N 1 2 498.536 2.013 50 10 biogenic JECALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCc2ccc3c(c2)CCN3C)c(C)c1C ZINC000012298778 524035072 /nfs/dbraw/zinc/03/50/72/524035072.db2.gz FSNFAGKRJAHHDA-HSZRJFAPSA-N 1 2 450.583 2.311 50 10 JECALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCc2ccc3c(c2)CCN3C)c(C)c1C ZINC000012298778 524035073 /nfs/dbraw/zinc/03/50/73/524035073.db2.gz FSNFAGKRJAHHDA-HSZRJFAPSA-N 1 2 450.583 2.311 50 10 JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccc(Cl)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000002087775 554032871 /nfs/dbraw/zinc/03/28/71/554032871.db2.gz HOTPAPZVWJPUEF-LPPOOGIUSA-N 1 2 498.923 2.363 50 10 biogenic JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccc(Cl)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000002087775 554032874 /nfs/dbraw/zinc/03/28/74/554032874.db2.gz HOTPAPZVWJPUEF-LPPOOGIUSA-N 1 2 498.923 2.363 50 10 biogenic JECALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)CC2)cc1 ZINC000020057785 555621161 /nfs/dbraw/zinc/62/11/61/555621161.db2.gz BKXPHEILLJNLNP-OAQYLSRUSA-N 1 2 453.539 2.205 50 10 JECALO COc1ccc(N2CCN(CC(=O)N[C@@H](C)[C@@H](c3ccccc3)[NH+]3CCOCC3)CC2)cc1 ZINC000012562264 556056263 /nfs/dbraw/zinc/05/62/63/556056263.db2.gz OXTUARLEGKYGKP-LVXARBLLSA-N 1 2 452.599 2.395 50 10 JECALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCC(=O)Nc4cc(C)on4)co3)CC2)cc1 ZINC000056949843 569593064 /nfs/dbraw/zinc/59/30/64/569593064.db2.gz FSPIKVWXPUUMIK-UHFFFAOYSA-N 1 2 454.483 2.285 50 10 JECALO CCOc1cc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4ccc(OC)cc4)CC3)C2C(=O)OC)ccc1O ZINC000067285730 569683552 /nfs/dbraw/zinc/68/35/52/569683552.db2.gz JLGPESBTBJMVCT-XMMPIXPASA-N 1 2 496.564 2.403 50 10 JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccc(C)c(C)c4)C1=O)[N@H+](C)CC3)OCO2 ZINC000020410801 521889952 /nfs/dbraw/zinc/88/99/52/521889952.db2.gz OATDKCWTINWDON-LOHYDARVSA-N 1 2 492.532 2.326 50 10 biogenic JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4ccc(C)c(C)c4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020410801 521889963 /nfs/dbraw/zinc/88/99/63/521889963.db2.gz OATDKCWTINWDON-LOHYDARVSA-N 1 2 492.532 2.326 50 10 biogenic JECALO COc1ccc(N2CCN(C(=O)C[NH+]3CCN(CC(=O)Nc4cccc(C)c4C)CC3)CC2)cc1 ZINC000022792498 524410689 /nfs/dbraw/zinc/41/06/89/524410689.db2.gz MALMQQAYQGGWCZ-UHFFFAOYSA-N 1 2 479.625 2.217 50 10 JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccccc4F)C1=O)[N@H+](C)CC3)OCO2 ZINC000002145723 554066244 /nfs/dbraw/zinc/06/62/44/554066244.db2.gz DRXYPGJWJRWFHW-IDKBZEPQSA-N 1 2 498.536 2.013 50 10 JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(c4ccccc4F)C1=O)[N@@H+](C)CC3)OCO2 ZINC000002145723 554066248 /nfs/dbraw/zinc/06/62/48/554066248.db2.gz DRXYPGJWJRWFHW-IDKBZEPQSA-N 1 2 498.536 2.013 50 10 JECALO COCCN1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S ZINC000008858086 554754834 /nfs/dbraw/zinc/75/48/34/554754834.db2.gz ZABFFOCILKIKTF-SSZFMOIBSA-N 1 2 470.580 2.241 50 10 JECALO CCCn1c2nc(-c3ccc(N4CCCCC4)cc3)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000013112478 556313769 /nfs/dbraw/zinc/31/37/69/556313769.db2.gz PSNCLKRTBKLCEE-UHFFFAOYSA-N 1 2 466.586 2.286 50 10 JECALO COc1cccc([C@@H]2[NH2+][C@](Cc3c[nH+]c[nH]3)(C(=O)[O-])[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)c1O ZINC000103003877 569831363 /nfs/dbraw/zinc/83/13/63/569831363.db2.gz ZXWDWYSITBIUGA-YDLHNXBPSA-N 1 2 496.907 2.294 50 10 JECALO COc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]c[nH+]3)(C(=O)[O-])[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)c1O ZINC000103003877 569831364 /nfs/dbraw/zinc/83/13/64/569831364.db2.gz ZXWDWYSITBIUGA-YDLHNXBPSA-N 1 2 496.907 2.294 50 10 JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccc(F)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000020410774 521888640 /nfs/dbraw/zinc/88/86/40/521888640.db2.gz WRCGZELKTUXIHB-RNIVLKNTSA-N 1 2 498.536 2.013 50 10 biogenic JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(c4ccc(F)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020410774 521888652 /nfs/dbraw/zinc/88/86/52/521888652.db2.gz WRCGZELKTUXIHB-RNIVLKNTSA-N 1 2 498.536 2.013 50 10 biogenic JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccc(C)cc4)C1=O)[N+](C)(C)CC3)OCO2 ZINC000002106937 554047007 /nfs/dbraw/zinc/04/70/07/554047007.db2.gz CCIUEOWXVQICAQ-LJQANCHMSA-O 1 2 493.540 2.162 50 10 biogenic JECALO COc1ccc(N2CCN(C(=O)C[N@@H+]3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1 ZINC000010056942 555607893 /nfs/dbraw/zinc/60/78/93/555607893.db2.gz RBSIBESGCQHYTI-UHFFFAOYSA-N 1 2 486.638 2.049 50 10 JECALO COc1ccc(N2CCN(C(=O)C[N@H+]3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1 ZINC000010056942 555607897 /nfs/dbraw/zinc/60/78/97/555607897.db2.gz RBSIBESGCQHYTI-UHFFFAOYSA-N 1 2 486.638 2.049 50 10 JECALO O=C(c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000020108093 555642789 /nfs/dbraw/zinc/64/27/89/555642789.db2.gz KIRSTWMWJFHQHZ-UHFFFAOYSA-N 1 2 456.502 2.224 50 10 JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccc(C)cc4)C1=O)[N@H+](C)CC3)OCO2 ZINC000020113055 555650776 /nfs/dbraw/zinc/65/07/76/555650776.db2.gz ANTPLNOCOIBJHL-ZKTNYTPDSA-N 1 2 478.505 2.018 50 10 biogenic JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccc(C)cc4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020113055 555650779 /nfs/dbraw/zinc/65/07/79/555650779.db2.gz ANTPLNOCOIBJHL-ZKTNYTPDSA-N 1 2 478.505 2.018 50 10 biogenic JECALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCc3ccccc3)c3cccnc3)CC2)cc1 ZINC000016953844 556184774 /nfs/dbraw/zinc/18/47/74/556184774.db2.gz DTXGZQUMOZTVQP-RUZDIDTESA-N 1 2 473.577 2.386 50 10 JECALO COC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414631 569600004 /nfs/dbraw/zinc/60/00/04/569600004.db2.gz BDGZHTFTFQLETJ-HSZRJFAPSA-N 1 2 466.538 2.307 50 10 JECALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(F)cc1 ZINC000035962908 569737865 /nfs/dbraw/zinc/73/78/65/569737865.db2.gz JQGNDIVZDWXWNH-QHCPKHFHSA-N 1 2 455.534 2.023 50 10 JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccc(C)c(C)c4)C1=O)[N@H+](C)CC3)OCO2 ZINC000104032298 569840029 /nfs/dbraw/zinc/84/00/29/569840029.db2.gz OATDKCWTINWDON-WAGPWIPHSA-N 1 2 492.532 2.326 50 10 JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccc(C)c(C)c4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000104032298 569840030 /nfs/dbraw/zinc/84/00/30/569840030.db2.gz OATDKCWTINWDON-WAGPWIPHSA-N 1 2 492.532 2.326 50 10 JECALO COC(=O)C[C@H](c1cnn(C)c1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253413273 570098218 /nfs/dbraw/zinc/09/82/18/570098218.db2.gz UILKFFFGECYTGO-OAQYLSRUSA-N 1 2 482.537 2.105 50 10 JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccccc4Cl)C1=O)[N@H+](C)CC3)OCO2 ZINC000002091323 554034627 /nfs/dbraw/zinc/03/46/27/554034627.db2.gz XXYOYPCHRJQHRH-IDKBZEPQSA-N 1 2 498.923 2.363 50 10 JECALO COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=O)N(c4ccccc4Cl)C1=O)[N@@H+](C)CC3)OCO2 ZINC000002091323 554034629 /nfs/dbraw/zinc/03/46/29/554034629.db2.gz XXYOYPCHRJQHRH-IDKBZEPQSA-N 1 2 498.923 2.363 50 10 JECALO CCNC(=S)N1CC[NH+](CCNC(C)=C2C(=O)N(c3nc4ccccc4s3)N=C2C)CC1 ZINC000019899331 555535084 /nfs/dbraw/zinc/53/50/84/555535084.db2.gz FHSDMXBBLVPYOX-XDJHFCHBSA-N 1 2 471.656 2.394 50 10 JECALO Cc1cc(C(=O)C[NH+]2CCN(c3ccccc3O)CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000013041039 556245439 /nfs/dbraw/zinc/24/54/39/556245439.db2.gz ITTBHBRZSXLRBK-UHFFFAOYSA-N 1 2 468.579 2.452 50 10 JECALO CCNc1nc2nnc(SCC(=O)NCCCn3c(C)[nH+]c4ccccc43)n2c(NCC)n1 ZINC000059421238 569603561 /nfs/dbraw/zinc/60/35/61/569603561.db2.gz VGNLUFPXNPRLHM-UHFFFAOYSA-N 1 2 468.591 2.340 50 10 JECALO COc1ccc(N2CCN3c4cc(OC)ccc4C[C@H](C(=O)NCC[NH+]4CCOCC4)[C@@H]3C2)cc1 ZINC000035911081 569726408 /nfs/dbraw/zinc/72/64/08/569726408.db2.gz DJIVOYZPRCASAL-AHWVRZQESA-N 1 2 480.609 2.020 50 10 JECALO COc1ccc(N2CC[NH+](Cc3cc(=O)[nH]c(N4CCN(C(=O)CC(C)(C)C)CC4)n3)CC2)cc1 ZINC000035926442 569729888 /nfs/dbraw/zinc/72/98/88/569729888.db2.gz BDXASROICNNRLL-UHFFFAOYSA-N 1 2 482.629 2.186 50 10 JECALO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000100149245 569754053 /nfs/dbraw/zinc/75/40/53/569754053.db2.gz VFEDWYDRKQFYJW-CJLVFECKSA-N 1 2 480.500 2.388 50 10 JECALO Cc1[nH+]c[nH]c1CSCCNC(=O)c1ccc(Cn2c3ccccc3n(C)c(=O)c2=O)cc1 ZINC000033272711 525462628 /nfs/dbraw/zinc/46/26/28/525462628.db2.gz JBUVDXAFMFPGCY-UHFFFAOYSA-N 1 2 463.563 2.443 50 10 JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4cccc(Cl)c4)C1=O)[N@H+](C)CC3)OCO2 ZINC000019361097 556345440 /nfs/dbraw/zinc/34/54/40/556345440.db2.gz PRRMHMWHKWJYKF-RNIVLKNTSA-N 1 2 498.923 2.363 50 10 biogenic JECALO COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=O)N(c4cccc(Cl)c4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000019361097 556345441 /nfs/dbraw/zinc/34/54/41/556345441.db2.gz PRRMHMWHKWJYKF-RNIVLKNTSA-N 1 2 498.923 2.363 50 10 biogenic JECALO CCC(=O)N1CC[NH+](CCNC=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)CC1 ZINC000019770785 556368125 /nfs/dbraw/zinc/36/81/25/556368125.db2.gz JIQFITKJGIUWHH-RELWKKBWSA-N 1 2 476.537 2.373 50 10 JECALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)CC2)cc1 ZINC000008672222 569592859 /nfs/dbraw/zinc/59/28/59/569592859.db2.gz BKXPHEILLJNLNP-NRFANRHFSA-N 1 2 453.539 2.205 50 10 JECALO COc1ccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCN(S(C)(=O)=O)CC4)c23)cc1OC ZINC000218560951 569883435 /nfs/dbraw/zinc/88/34/35/569883435.db2.gz IXAMQFRWTDQFHY-UHFFFAOYSA-N 1 2 474.535 2.464 50 10 JECALO