smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1c(C=[NH+]CCC[NH+]2CCOCC2)c(CSc2ccc(Cl)cc2)[n-]n1-c1nc2ccccc2s1 ZINC000002282760 552087306 /nfs/dbraw/zinc/08/73/06/552087306.db2.gz WMAWKSTVIDEBCL-JVWAILMASA-N 1 1 528.103 4.862 50 30 KJEAMO C=CCOc1ccccc1C[N@H+]1C[C@H](Sc2ccc(OC)cc2)C[C@H]1C(=O)NCc1cn2ccccc2n1 ZINC000012246534 553355119 /nfs/dbraw/zinc/35/51/19/553355119.db2.gz GHCUKYINNIGJIS-SXOMAYOGSA-N 1 1 528.678 4.959 50 30 KJEAMO C=CCOc1ccccc1C[N@@H+]1C[C@H](Sc2ccc(OC)cc2)C[C@H]1C(=O)NCc1cn2ccccc2n1 ZINC000012246534 553355117 /nfs/dbraw/zinc/35/51/17/553355117.db2.gz GHCUKYINNIGJIS-SXOMAYOGSA-N 1 1 528.678 4.959 50 30 KJEAMO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@H+]1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1 ZINC000012883096 553425803 /nfs/dbraw/zinc/42/58/03/553425803.db2.gz LQHLZZKYYXMPRY-IZDDANQMSA-N 1 1 501.667 4.914 50 30 biogenic KJEAMO C=CCn1c(SCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nnc1-c1ccc(N)cc1 ZINC000019921119 553633520 /nfs/dbraw/zinc/63/35/20/553633520.db2.gz HXAMLCICQHHQSH-UHFFFAOYSA-N 1 1 524.694 4.739 50 30 KJEAMO C=CCn1c(SCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nnc1-c1ccncc1 ZINC000019921124 553633574 /nfs/dbraw/zinc/63/35/74/553633574.db2.gz SIHYPWFSUGOZIW-UHFFFAOYSA-N 1 1 510.667 4.552 50 30 KJEAMO N#Cc1ccc(CO[C@H](C[NH+]2CCN(C(=O)Cc3ccccc3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023438139 553777365 /nfs/dbraw/zinc/77/73/65/553777365.db2.gz PGLJHOVYWMRTCU-WJOKGBTCSA-N 1 1 508.666 4.803 50 30 KJEAMO N#Cc1ccc(CO[C@@H](C[NH+]2CCN(C(=O)Cc3ccccc3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023438142 553777403 /nfs/dbraw/zinc/77/74/03/553777403.db2.gz PGLJHOVYWMRTCU-HKBQPEDESA-N 1 1 508.666 4.803 50 30 KJEAMO N#Cc1ccc(CO[C@H](C[NH+]2CCN(C(=O)Cc3cccs3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023446387 553780350 /nfs/dbraw/zinc/78/03/50/553780350.db2.gz HHDJSEZUFOYDGM-GDLZYMKVSA-N 1 1 514.695 4.865 50 30 KJEAMO N#Cc1ccc(CO[C@@H](C[NH+]2CCN(C(=O)Cc3cccs3)CC2)c2cccc(N3CCCC3)c2)cc1 ZINC000023446389 553780276 /nfs/dbraw/zinc/78/02/76/553780276.db2.gz HHDJSEZUFOYDGM-LJAQVGFWSA-N 1 1 514.695 4.865 50 30 KJEAMO COc1ccc(C(=O)OCC#CC[N@@H+](C)[C@H]2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(OC)c(=O)cc32)cc1 ZINC000033353654 553926442 /nfs/dbraw/zinc/92/64/42/553926442.db2.gz WFDVTDMCODNHNA-SANMLTNESA-N 1 1 573.642 4.536 50 30 biogenic KJEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1cccc(F)c1 ZINC000036301954 554212053 /nfs/dbraw/zinc/21/20/53/554212053.db2.gz FYRINPYIUAYESV-QHCPKHFHSA-N 1 1 504.002 4.777 50 30 KJEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1cccc(F)c1 ZINC000036301954 554212050 /nfs/dbraw/zinc/21/20/50/554212050.db2.gz FYRINPYIUAYESV-QHCPKHFHSA-N 1 1 504.002 4.777 50 30 KJEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1cccc(F)c1 ZINC000036301957 554212026 /nfs/dbraw/zinc/21/20/26/554212026.db2.gz FYRINPYIUAYESV-HSZRJFAPSA-N 1 1 504.002 4.777 50 30 KJEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1cccc(F)c1 ZINC000036301957 554212023 /nfs/dbraw/zinc/21/20/23/554212023.db2.gz FYRINPYIUAYESV-HSZRJFAPSA-N 1 1 504.002 4.777 50 30 KJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@@H]1CCCO1 ZINC000036302249 554212236 /nfs/dbraw/zinc/21/22/36/554212236.db2.gz KMSKJSUQAQTPPZ-DQEYMECFSA-N 1 1 507.631 4.526 50 30 KJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@@H]1CCCO1 ZINC000036302249 554212232 /nfs/dbraw/zinc/21/22/32/554212232.db2.gz KMSKJSUQAQTPPZ-DQEYMECFSA-N 1 1 507.631 4.526 50 30 KJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@H]1CCCO1 ZINC000036302252 554212322 /nfs/dbraw/zinc/21/23/22/554212322.db2.gz KMSKJSUQAQTPPZ-LOSJGSFVSA-N 1 1 507.631 4.526 50 30 KJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@H]1CCCO1 ZINC000036302252 554212320 /nfs/dbraw/zinc/21/23/20/554212320.db2.gz KMSKJSUQAQTPPZ-LOSJGSFVSA-N 1 1 507.631 4.526 50 30 KJEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036302693 554212747 /nfs/dbraw/zinc/21/27/47/554212747.db2.gz KAPSVVZPCDMGNY-QFIPXVFZSA-N 1 1 501.574 4.517 50 30 KJEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036302693 554212742 /nfs/dbraw/zinc/21/27/42/554212742.db2.gz KAPSVVZPCDMGNY-QFIPXVFZSA-N 1 1 501.574 4.517 50 30 KJEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036302695 554212905 /nfs/dbraw/zinc/21/29/05/554212905.db2.gz KAPSVVZPCDMGNY-JOCHJYFZSA-N 1 1 501.574 4.517 50 30 KJEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036302695 554212903 /nfs/dbraw/zinc/21/29/03/554212903.db2.gz KAPSVVZPCDMGNY-JOCHJYFZSA-N 1 1 501.574 4.517 50 30 KJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@@H]1CCCO1 ZINC000036303175 554212935 /nfs/dbraw/zinc/21/29/35/554212935.db2.gz CFWONIHSBNWTQF-ZEQRLZLVSA-N 1 1 509.622 4.911 50 30 KJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@@H]1CCCO1 ZINC000036303175 554212932 /nfs/dbraw/zinc/21/29/32/554212932.db2.gz CFWONIHSBNWTQF-ZEQRLZLVSA-N 1 1 509.622 4.911 50 30 KJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@H]1CCCO1 ZINC000036303178 554213352 /nfs/dbraw/zinc/21/33/52/554213352.db2.gz CFWONIHSBNWTQF-BJKOFHAPSA-N 1 1 509.622 4.911 50 30 KJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@H]1CCCO1 ZINC000036303178 554213349 /nfs/dbraw/zinc/21/33/49/554213349.db2.gz CFWONIHSBNWTQF-BJKOFHAPSA-N 1 1 509.622 4.911 50 30 KJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036303328 554213418 /nfs/dbraw/zinc/21/34/18/554213418.db2.gz JTENLKHHIODCEH-AHWVRZQESA-N 1 1 509.622 4.911 50 30 KJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036303328 554213416 /nfs/dbraw/zinc/21/34/16/554213416.db2.gz JTENLKHHIODCEH-AHWVRZQESA-N 1 1 509.622 4.911 50 30 KJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000036303331 554213262 /nfs/dbraw/zinc/21/32/62/554213262.db2.gz JTENLKHHIODCEH-AZGAKELHSA-N 1 1 509.622 4.911 50 30 KJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000036303331 554213259 /nfs/dbraw/zinc/21/32/59/554213259.db2.gz JTENLKHHIODCEH-AZGAKELHSA-N 1 1 509.622 4.911 50 30 KJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)C[C@@H]1CCCO1 ZINC000036303564 554213980 /nfs/dbraw/zinc/21/39/80/554213980.db2.gz UOGWOFIZKQQBMD-ZEQRLZLVSA-N 1 1 510.034 4.618 50 30 KJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)C[C@@H]1CCCO1 ZINC000036303564 554213976 /nfs/dbraw/zinc/21/39/76/554213976.db2.gz UOGWOFIZKQQBMD-ZEQRLZLVSA-N 1 1 510.034 4.618 50 30 KJEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)C[C@H]1CCCO1 ZINC000036303566 554213874 /nfs/dbraw/zinc/21/38/74/554213874.db2.gz UOGWOFIZKQQBMD-BJKOFHAPSA-N 1 1 510.034 4.618 50 30 KJEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)C[C@H]1CCCO1 ZINC000036303566 554213870 /nfs/dbraw/zinc/21/38/70/554213870.db2.gz UOGWOFIZKQQBMD-BJKOFHAPSA-N 1 1 510.034 4.618 50 30 KJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@@H]1CCCO1 ZINC000036304240 554214323 /nfs/dbraw/zinc/21/43/23/554214323.db2.gz MIQZPAWOCXXUIJ-ZEQRLZLVSA-N 1 1 513.585 4.796 50 30 KJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@@H]1CCCO1 ZINC000036304240 554214319 /nfs/dbraw/zinc/21/43/19/554214319.db2.gz MIQZPAWOCXXUIJ-ZEQRLZLVSA-N 1 1 513.585 4.796 50 30 KJEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@H]1CCCO1 ZINC000036304244 554214410 /nfs/dbraw/zinc/21/44/10/554214410.db2.gz MIQZPAWOCXXUIJ-BJKOFHAPSA-N 1 1 513.585 4.796 50 30 KJEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@H]1CCCO1 ZINC000036304244 554214407 /nfs/dbraw/zinc/21/44/07/554214407.db2.gz MIQZPAWOCXXUIJ-BJKOFHAPSA-N 1 1 513.585 4.796 50 30 KJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)COCc1ccccc1 ZINC000036309000 554216723 /nfs/dbraw/zinc/21/67/23/554216723.db2.gz NMURNGARQARECI-LBNVMWSVSA-N 1 1 520.695 4.627 50 30 KJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)COCc1ccccc1 ZINC000036309000 554216720 /nfs/dbraw/zinc/21/67/20/554216720.db2.gz NMURNGARQARECI-LBNVMWSVSA-N 1 1 520.695 4.627 50 30 KJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](O)COCc1ccccc1 ZINC000036309001 554216678 /nfs/dbraw/zinc/21/66/78/554216678.db2.gz NMURNGARQARECI-LSYYVWMOSA-N 1 1 520.695 4.627 50 30 KJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](O)COCc1ccccc1 ZINC000036309001 554216673 /nfs/dbraw/zinc/21/66/73/554216673.db2.gz NMURNGARQARECI-LSYYVWMOSA-N 1 1 520.695 4.627 50 30 KJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@H](O)COC(C)C ZINC000036309255 554216618 /nfs/dbraw/zinc/21/66/18/554216618.db2.gz SYAXWCYQWGDLOM-JYFHCDHNSA-N 1 1 500.705 4.650 50 30 KJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@H](O)COC(C)C ZINC000036309255 554216615 /nfs/dbraw/zinc/21/66/15/554216615.db2.gz SYAXWCYQWGDLOM-JYFHCDHNSA-N 1 1 500.705 4.650 50 30 KJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H](O)COC(C)C ZINC000036309256 554216543 /nfs/dbraw/zinc/21/65/43/554216543.db2.gz SYAXWCYQWGDLOM-OZXSUGGESA-N 1 1 500.705 4.650 50 30 KJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H](O)COC(C)C ZINC000036309256 554216541 /nfs/dbraw/zinc/21/65/41/554216541.db2.gz SYAXWCYQWGDLOM-OZXSUGGESA-N 1 1 500.705 4.650 50 30 KJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@H](O)Cc1ccccc1 ZINC000036309423 554217165 /nfs/dbraw/zinc/21/71/65/554217165.db2.gz SFGCWHADXDMQJO-XNMGPUDCSA-N 1 1 504.696 4.961 50 30 KJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@H](O)Cc1ccccc1 ZINC000036309423 554217162 /nfs/dbraw/zinc/21/71/62/554217162.db2.gz SFGCWHADXDMQJO-XNMGPUDCSA-N 1 1 504.696 4.961 50 30 KJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@H](O)Cc1ccccc1 ZINC000036309424 554217278 /nfs/dbraw/zinc/21/72/78/554217278.db2.gz SFGCWHADXDMQJO-VPUSJEBWSA-N 1 1 504.696 4.961 50 30 KJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@H](O)Cc1ccccc1 ZINC000036309424 554217276 /nfs/dbraw/zinc/21/72/76/554217276.db2.gz SFGCWHADXDMQJO-VPUSJEBWSA-N 1 1 504.696 4.961 50 30 KJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](O)COc1ccccc1C ZINC000036309891 554217813 /nfs/dbraw/zinc/21/78/13/554217813.db2.gz MKLLSPLMNRAOQP-BVAGGSTKSA-N 1 1 524.658 4.628 50 30 KJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](O)COc1ccccc1C ZINC000036309891 554217811 /nfs/dbraw/zinc/21/78/11/554217811.db2.gz MKLLSPLMNRAOQP-BVAGGSTKSA-N 1 1 524.658 4.628 50 30 KJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)COc1ccccc1C ZINC000036309893 554217658 /nfs/dbraw/zinc/21/76/58/554217658.db2.gz MKLLSPLMNRAOQP-OZXSUGGESA-N 1 1 524.658 4.628 50 30 KJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)COc1ccccc1C ZINC000036309893 554217654 /nfs/dbraw/zinc/21/76/54/554217654.db2.gz MKLLSPLMNRAOQP-OZXSUGGESA-N 1 1 524.658 4.628 50 30 KJEAMO CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(-c4cccs4)c2C#N)C[N@@H+](C)CC3)c(C#N)c1C ZINC000059749802 554427962 /nfs/dbraw/zinc/42/79/62/554427962.db2.gz XFCOWNKOYMCEDP-UHFFFAOYSA-N 1 1 537.692 4.819 50 30 KJEAMO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000070673140 553603473 /nfs/dbraw/zinc/60/34/73/553603473.db2.gz COFAEEGTGWXAFK-XWMGKOEESA-N 1 1 500.683 4.919 50 30 biogenic KJEAMO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000070673141 553603514 /nfs/dbraw/zinc/60/35/14/553603514.db2.gz COFAEEGTGWXAFK-YQMCTPDCSA-N 1 1 500.683 4.919 50 30 biogenic KJEAMO CC1CCCC2(C)CC3OC(=O)C(C[NH+]4CCN(C(c5ccccc5)c5ccccc5)CC4)C3C3OC312 ZINC000070673141 553603510 /nfs/dbraw/zinc/60/35/10/553603510.db2.gz COFAEEGTGWXAFK-YQMCTPDCSA-N 1 1 500.683 4.919 50 30 biogenic KJEAMO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000070673141 553603504 /nfs/dbraw/zinc/60/35/04/553603504.db2.gz COFAEEGTGWXAFK-YQMCTPDCSA-N 1 1 500.683 4.919 50 30 biogenic KJEAMO C[C@@H]1CC[C@H]2[C@H](CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000070687144 553606182 /nfs/dbraw/zinc/60/61/82/553606182.db2.gz UDWSBTVGDHQAFN-AKIYBFTHSA-N 1 1 500.683 4.919 50 30 biogenic KJEAMO C[C@@H]1CC[C@H]2[C@@H](CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000070687149 553606125 /nfs/dbraw/zinc/60/61/25/553606125.db2.gz UDWSBTVGDHQAFN-PUIPNONKSA-N 1 1 500.683 4.919 50 30 biogenic KJEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@H]3C[C@@H]12 ZINC000070687631 553607240 /nfs/dbraw/zinc/60/72/40/553607240.db2.gz VPSXFBMPWJDTHT-SNBXZQQPSA-N 1 1 526.718 4.542 50 30 biogenic KJEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+](CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@H]3C[C@@H]12 ZINC000070687634 553607249 /nfs/dbraw/zinc/60/72/49/553607249.db2.gz VPSXFBMPWJDTHT-ZPELVRFXSA-N 1 1 526.718 4.542 50 30 biogenic KJEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4cccc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000070699387 553616210 /nfs/dbraw/zinc/61/62/10/553616210.db2.gz BRCCUTUVELOBDM-BANVDVKSSA-N 1 1 519.601 4.574 50 30 biogenic KJEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4cc(C)cc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000070699582 553616508 /nfs/dbraw/zinc/61/65/08/553616508.db2.gz KTHGDBLDVJROAR-MRPYTORDSA-N 1 1 533.628 4.883 50 30 biogenic KJEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4cc(C)ccc4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000070699656 553616856 /nfs/dbraw/zinc/61/68/56/553616856.db2.gz WRGFPLVBLFARJT-NFLLHDQJSA-N 1 1 519.601 4.574 50 30 biogenic KJEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4cc(CC)ccc4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000070700001 553617449 /nfs/dbraw/zinc/61/74/49/553617449.db2.gz TXAGLVXTQFTYFW-RQGZQSEYSA-N 1 1 533.628 4.828 50 30 biogenic KJEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccc(C)c(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000070700505 553618612 /nfs/dbraw/zinc/61/86/12/553618612.db2.gz HRFDTPHPFBUNJH-MRPYTORDSA-N 1 1 533.628 4.883 50 30 biogenic KJEAMO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@@H+]2[C@@]2(c3cc(CC)ccc3NC2=O)[C@]12c1ccccc1NC2=O ZINC000070700924 553620089 /nfs/dbraw/zinc/62/00/89/553620089.db2.gz OFKFDNIGQZJZCY-STLAOJHMSA-N 1 1 533.628 4.828 50 30 biogenic KJEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4cccc(CC)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000070701127 553620884 /nfs/dbraw/zinc/62/08/84/553620884.db2.gz HYERLUJLSOJFAX-MRPYTORDSA-N 1 1 533.628 4.828 50 30 biogenic KJEAMO C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCC[N@@H+]2[C@@]2(c3cc(C)cc(C)c3NC2=O)[C@]12c1ccccc1NC2=O ZINC000070701158 553620853 /nfs/dbraw/zinc/62/08/53/553620853.db2.gz BESOFPWRKYKTTO-OTJXKMDISA-N 1 1 533.628 4.883 50 30 biogenic KJEAMO COc1ccc([C@]2(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)C[C@@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC000079216723 553670932 /nfs/dbraw/zinc/67/09/32/553670932.db2.gz OMUYNHPTGXLOKQ-FYNDMYCPSA-N 1 1 720.948 4.926 50 30 biogenic KJEAMO COc1ccc([C@]2(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)C[C@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC000079216726 553670958 /nfs/dbraw/zinc/67/09/58/553670958.db2.gz OMUYNHPTGXLOKQ-XSVHKBHQSA-N 1 1 720.948 4.926 50 30 biogenic KJEAMO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[N@H+]3CCC[C@@H]3C(O)(c3ccccc3)c3ccccc3)C(=O)O[C@@H]1C2 ZINC000082051414 553673510 /nfs/dbraw/zinc/67/35/10/553673510.db2.gz LQHLZZKYYXMPRY-ZQYIBUKRSA-N 1 1 501.667 4.914 50 30 biogenic KJEAMO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000085902231 553691120 /nfs/dbraw/zinc/69/11/20/553691120.db2.gz NDMZHFFFMUFVCW-XFAFABORSA-N 1 1 500.683 4.921 50 30 biogenic KJEAMO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C(=O)O[C@@H]1C2 ZINC000085902232 553691151 /nfs/dbraw/zinc/69/11/51/553691151.db2.gz NDMZHFFFMUFVCW-KIFYEBFYSA-N 1 1 500.683 4.921 50 30 biogenic KJEAMO CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(-c4ccsc4)c2C#N)C[N@@H+](C)CC3)c(C#N)c1C ZINC000097940204 553763829 /nfs/dbraw/zinc/76/38/29/553763829.db2.gz LXDYZMNYTWASLK-UHFFFAOYSA-N 1 1 537.692 4.819 50 30 KJEAMO COc1ccc(/N=C2/c3cc(Br)ccc3N(CN3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000100088488 554210002 /nfs/dbraw/zinc/21/00/02/554210002.db2.gz WPYHXJJMZAWROT-WCTVFOPTSA-N 1 1 519.443 4.700 50 30 KJEAMO CCCCCCCCN1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000100840475 554488829 /nfs/dbraw/zinc/48/88/29/554488829.db2.gz YZGYPSAGKSXHDJ-ATJXCDBQSA-N 1 1 557.786 4.699 50 30 KJEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@]23C(=O)Nc2ccccc23)c1 ZINC000101332049 554732939 /nfs/dbraw/zinc/73/29/39/554732939.db2.gz BWRMWOHXPNBHRU-GLKSXAEWSA-N 1 1 540.019 4.919 50 30 KJEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@]23C(=O)Nc2ccccc23)c1 ZINC000101332049 554732938 /nfs/dbraw/zinc/73/29/38/554732938.db2.gz BWRMWOHXPNBHRU-GLKSXAEWSA-N 1 1 540.019 4.919 50 30 KJEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3cccc4Cl)[C@@]23C(=O)Nc2ccccc23)c1 ZINC000101346261 554737350 /nfs/dbraw/zinc/73/73/50/554737350.db2.gz YBNVSQGTINUZTM-NZWZHHCMSA-N 1 1 540.019 4.919 50 30 KJEAMO C=CCOc1cccc(C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4c3cccc4Cl)[C@@]23C(=O)Nc2ccccc23)c1 ZINC000101346261 554737348 /nfs/dbraw/zinc/73/73/48/554737348.db2.gz YBNVSQGTINUZTM-NZWZHHCMSA-N 1 1 540.019 4.919 50 30 KJEAMO CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1 ZINC000102564445 554969439 /nfs/dbraw/zinc/96/94/39/554969439.db2.gz AUFJWJQMANGWKS-NKHPTUSLSA-N 1 1 501.583 4.507 50 30 KJEAMO CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1 ZINC000102564450 554969530 /nfs/dbraw/zinc/96/95/30/554969530.db2.gz AUFJWJQMANGWKS-ONLXDWTESA-N 1 1 501.583 4.507 50 30 KJEAMO CCCCCCCCN1C(=O)/C(=C\c2c(NCCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000102834679 1066512200 /nfs/dbraw/zinc/51/22/00/1066512200.db2.gz YZGYPSAGKSXHDJ-BSYVCWPDSA-N 1 1 557.786 4.699 50 30 KJEAMO COc1ccc(CC(=O)N2CC[NH+](C[C@H](OCc3ccc(C#N)cc3)c3cccc(N4CCCC4)c3)CC2)cc1 ZINC000102885786 555116075 /nfs/dbraw/zinc/11/60/75/555116075.db2.gz MQQUFIJJCUYUKU-YTTGMZPUSA-N 1 1 538.692 4.812 50 30 KJEAMO COc1ccc(CC(=O)N2CC[NH+](C[C@@H](OCc3ccc(C#N)cc3)c3cccc(N4CCCC4)c3)CC2)cc1 ZINC000102885792 555116149 /nfs/dbraw/zinc/11/61/49/555116149.db2.gz MQQUFIJJCUYUKU-JGCGQSQUSA-N 1 1 538.692 4.812 50 30 KJEAMO CC(C)Nc1sc(C(=O)Nc2cccc(C#N)c2)c(N)c1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000102930812 555157552 /nfs/dbraw/zinc/15/75/52/555157552.db2.gz WPHAOIZFVHQBPF-SSEXGKCCSA-N 1 1 578.742 4.775 50 30 KJEAMO CC(C)Nc1sc(C(=O)Nc2cccc(C#N)c2)c(N)c1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000102930815 555157991 /nfs/dbraw/zinc/15/79/91/555157991.db2.gz WPHAOIZFVHQBPF-PMERELPUSA-N 1 1 578.742 4.775 50 30 KJEAMO [NH2+]=C(Nc1cccc2ccccc21)SCC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000104263950 571378071 /nfs/dbraw/zinc/37/80/71/571378071.db2.gz MHPHBQKMZRPMEU-FAJYDZGRSA-N 1 1 546.545 4.621 50 30 KJEAMO O=[N+]([O-])c1ccc(C(C[n+]2ccc(Cc3ccccc3)cc2)=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000104263963 571378066 /nfs/dbraw/zinc/37/80/66/571378066.db2.gz RHKCXIJMMAXKED-AZPGRJICSA-N 1 1 513.490 4.806 50 30 KJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@@H]1CCCO1 ZINC000105000858 571388872 /nfs/dbraw/zinc/38/88/72/571388872.db2.gz KMSKJSUQAQTPPZ-RPBOFIJWSA-N 1 1 507.631 4.526 50 30 KJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@@H]1CCCO1 ZINC000105000858 571388870 /nfs/dbraw/zinc/38/88/70/571388870.db2.gz KMSKJSUQAQTPPZ-RPBOFIJWSA-N 1 1 507.631 4.526 50 30 KJEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)C[C@@H]1CCCO1 ZINC000105000953 571388994 /nfs/dbraw/zinc/38/89/94/571388994.db2.gz UOGWOFIZKQQBMD-RPWUZVMVSA-N 1 1 510.034 4.618 50 30 KJEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)C[C@@H]1CCCO1 ZINC000105000953 571388993 /nfs/dbraw/zinc/38/89/93/571388993.db2.gz UOGWOFIZKQQBMD-RPWUZVMVSA-N 1 1 510.034 4.618 50 30 KJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000105001271 571388963 /nfs/dbraw/zinc/38/89/63/571388963.db2.gz JTENLKHHIODCEH-RSXGOPAZSA-N 1 1 509.622 4.911 50 30 KJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000105001271 571388962 /nfs/dbraw/zinc/38/89/62/571388962.db2.gz JTENLKHHIODCEH-RSXGOPAZSA-N 1 1 509.622 4.911 50 30 KJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@@H]1CCCO1 ZINC000105001428 571389038 /nfs/dbraw/zinc/38/90/38/571389038.db2.gz CFWONIHSBNWTQF-RPWUZVMVSA-N 1 1 509.622 4.911 50 30 KJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@@H]1CCCO1 ZINC000105001428 571389036 /nfs/dbraw/zinc/38/90/36/571389036.db2.gz CFWONIHSBNWTQF-RPWUZVMVSA-N 1 1 509.622 4.911 50 30 KJEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@@H]1CCCO1 ZINC000105001614 571388939 /nfs/dbraw/zinc/38/89/39/571388939.db2.gz MIQZPAWOCXXUIJ-RPWUZVMVSA-N 1 1 513.585 4.796 50 30 KJEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@@H]1CCCO1 ZINC000105001614 571388938 /nfs/dbraw/zinc/38/89/38/571388938.db2.gz MIQZPAWOCXXUIJ-RPWUZVMVSA-N 1 1 513.585 4.796 50 30 KJEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](O)COc1ccccc1C ZINC000105004907 571389158 /nfs/dbraw/zinc/38/91/58/571389158.db2.gz MKLLSPLMNRAOQP-JYFHCDHNSA-N 1 1 524.658 4.628 50 30 KJEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](O)COc1ccccc1C ZINC000105004907 571389157 /nfs/dbraw/zinc/38/91/57/571389157.db2.gz MKLLSPLMNRAOQP-JYFHCDHNSA-N 1 1 524.658 4.628 50 30 KJEAMO N#Cc1cc(NC(=O)CSC2=N[C@@H](c3ccc(F)cc3)[NH+]=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@@H](c3ccc(F)cc3)N=C(N)N2)cc1C#N ZINC000150426021 571490203 /nfs/dbraw/zinc/49/02/03/571490203.db2.gz CCYXYSBRHVXGKC-LQJZCPKCSA-N 1 1 776.859 4.588 50 30 KJEAMO N#Cc1cc(NC(=O)CSC2=N[C@H](c3ccc(F)cc3)N=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@@H](c3ccc(F)cc3)[NH+]=C(N)N2)cc1C#N ZINC000150426026 571490234 /nfs/dbraw/zinc/49/02/34/571490234.db2.gz CCYXYSBRHVXGKC-CZFRINIUSA-N 1 1 776.859 4.588 50 30 KJEAMO N#Cc1cc(NC(=O)CSC2=N[C@@H](c3ccc(F)cc3)N=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@H](c3ccc(F)cc3)[NH+]=C(N)N2)cc1C#N ZINC000150426026 571490233 /nfs/dbraw/zinc/49/02/33/571490233.db2.gz CCYXYSBRHVXGKC-CZFRINIUSA-N 1 1 776.859 4.588 50 30 KJEAMO N#Cc1cc(NC(=O)CSC2=N[C@H](c3ccc(F)cc3)N=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@H](c3ccc(F)cc3)[NH+]=C(N)N2)cc1C#N ZINC000150426029 571490247 /nfs/dbraw/zinc/49/02/47/571490247.db2.gz CCYXYSBRHVXGKC-CZNDPXEESA-N 1 1 776.859 4.588 50 30 KJEAMO N#Cc1cc(NC(=O)CSC2=N[C@@H](c3ccccc3F)[NH+]=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@@H](c3ccccc3F)N=C(N)N2)cc1C#N ZINC000150426897 571491144 /nfs/dbraw/zinc/49/11/44/571491144.db2.gz BDGPGEYVJVVFHQ-LQJZCPKCSA-N 1 1 776.859 4.588 50 30 KJEAMO N#Cc1cc(NC(=O)CSC2=N[C@H](c3ccccc3F)N=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@@H](c3ccccc3F)[NH+]=C(N)N2)cc1C#N ZINC000150426903 571491194 /nfs/dbraw/zinc/49/11/94/571491194.db2.gz BDGPGEYVJVVFHQ-CZFRINIUSA-N 1 1 776.859 4.588 50 30 KJEAMO N#Cc1cc(NC(=O)CSC2=N[C@@H](c3ccccc3F)N=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@H](c3ccccc3F)[NH+]=C(N)N2)cc1C#N ZINC000150426903 571491192 /nfs/dbraw/zinc/49/11/92/571491192.db2.gz BDGPGEYVJVVFHQ-CZFRINIUSA-N 1 1 776.859 4.588 50 30 KJEAMO 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