smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1CC[C@H]([NH2+][C@H](C)c2ccccc2[O-])c2ccc(F)cc2C1 ZINC000184519289 1032291782 /nfs/dbraw/zinc/29/17/82/1032291782.db2.gz LOWCNZTZCWGUJJ-YJYMSZOUSA-N 0 3 342.414 3.675 10 10 EHCEHN C[C@H]([NH2+]Cc1ccc(Br)s1)c1ccc(O)cc1[O-] ZINC000038018501 202386797 /nfs/dbraw/zinc/38/67/97/202386797.db2.gz LOFDAHHPKMHITP-QMMMGPOBSA-N 0 3 328.231 3.773 10 10 EHCEHN CC(=O)N1CC[C@@H]([NH2+][C@@H](C)c2ccccc2[O-])c2ccc(F)cc2C1 ZINC000184519237 1032290699 /nfs/dbraw/zinc/29/06/99/1032290699.db2.gz LOWCNZTZCWGUJJ-ORAYPTAESA-N 0 3 342.414 3.675 10 10 EHCEHN Cn1ccnc1CC1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000121767191 1025763554 /nfs/dbraw/zinc/76/35/54/1025763554.db2.gz JTLCHPCBGMTTQU-UHFFFAOYSA-N 0 3 335.451 3.734 10 10 EHCEHN Cc1ccc([C@@H](C)[NH2+][C@@H]2CCN(C(=O)C3CCCCC3)C2)c([O-])c1 ZINC000185763407 1035529807 /nfs/dbraw/zinc/52/98/07/1035529807.db2.gz LGLYMBRSSRCZOX-NVXWUHKLSA-N 0 3 330.472 3.532 10 10 EHCEHN Cc1ccc([O-])c([C@H](C)[NH2+][C@H]2CCN(Cc3ccccn3)C[C@@H]2C)c1 ZINC000185472829 1032401040 /nfs/dbraw/zinc/40/10/40/1032401040.db2.gz IFXJRRRWWKUBBP-ZWOKBUDYSA-N 0 3 339.483 3.657 10 10 EHCEHN C[C@@H]([NH2+]Cc1ccc(Br)s1)c1ccc(O)cc1[O-] ZINC000038018502 202387771 /nfs/dbraw/zinc/38/77/71/202387771.db2.gz LOFDAHHPKMHITP-MRVPVSSYSA-N 0 3 328.231 3.773 10 10 EHCEHN CC[C@@H]([NH2+]C1CCN(c2cccc(C)n2)CC1)c1ccccc1[O-] ZINC000185211422 1032370409 /nfs/dbraw/zinc/37/04/09/1032370409.db2.gz MKLDWGBCILDMMZ-GOSISDBHSA-N 0 3 325.456 3.805 10 10 EHCEHN CCCOc1ccc(C[N@@H+]2CCC[C@@H]2c2c(C)nn(C)c2C)c([O-])c1 ZINC000122795415 1026732108 /nfs/dbraw/zinc/73/21/08/1026732108.db2.gz VQZKNVDAGBIKAH-GOSISDBHSA-N 0 3 343.471 3.868 10 10 EHCEHN CCCOc1ccc(C[N@H+]2CCC[C@@H]2c2c(C)nn(C)c2C)c([O-])c1 ZINC000122795415 1026732118 /nfs/dbraw/zinc/73/21/18/1026732118.db2.gz VQZKNVDAGBIKAH-GOSISDBHSA-N 0 3 343.471 3.868 10 10 EHCEHN CCCOc1ccc(C[N@@H+]2CC[C@@]3(C2)OCc2ccccc23)c([O-])c1 ZINC000186433813 1035632289 /nfs/dbraw/zinc/63/22/89/1035632289.db2.gz WRAOBLYFYHNQGE-NRFANRHFSA-N 0 3 339.435 3.812 10 10 EHCEHN CCCOc1ccc(C[N@H+]2CC[C@@]3(C2)OCc2ccccc23)c([O-])c1 ZINC000186433813 1035632291 /nfs/dbraw/zinc/63/22/91/1035632291.db2.gz WRAOBLYFYHNQGE-NRFANRHFSA-N 0 3 339.435 3.812 10 10 EHCEHN Cc1ccc(N2CCC([NH2+][C@@H](C)c3ccc(C)cc3[O-])CC2)nc1 ZINC000185539679 1032440954 /nfs/dbraw/zinc/44/09/54/1032440954.db2.gz FTFZDXFUOIKQAN-INIZCTEOSA-N 0 3 325.456 3.724 10 10 EHCEHN CC[C@H]([NH2+]C1CCN(c2cccc(C)n2)CC1)c1ccccc1[O-] ZINC000185211403 1032369761 /nfs/dbraw/zinc/36/97/61/1032369761.db2.gz MKLDWGBCILDMMZ-SFHVURJKSA-N 0 3 325.456 3.805 10 10 EHCEHN CCCOc1ccc(C[N@@H+]2CC[C@]3(C2)OCc2ccccc23)c([O-])c1 ZINC000186433795 1035632601 /nfs/dbraw/zinc/63/26/01/1035632601.db2.gz WRAOBLYFYHNQGE-OAQYLSRUSA-N 0 3 339.435 3.812 10 10 EHCEHN CCCOc1ccc(C[N@H+]2CC[C@]3(C2)OCc2ccccc23)c([O-])c1 ZINC000186433795 1035632606 /nfs/dbraw/zinc/63/26/06/1035632606.db2.gz WRAOBLYFYHNQGE-OAQYLSRUSA-N 0 3 339.435 3.812 10 10 EHCEHN CC(=O)N1CC[C@@H]([NH2+][C@H](C)c2ccccc2[O-])c2ccc(F)cc2C1 ZINC000184519253 1032291475 /nfs/dbraw/zinc/29/14/75/1032291475.db2.gz LOWCNZTZCWGUJJ-BFUOFWGJSA-N 0 3 342.414 3.675 10 10 EHCEHN Cc1ccc([C@H](C)[NH2+][C@@H]2CCN(Cc3ccccn3)C[C@H]2C)c([O-])c1 ZINC000248484534 1028916126 /nfs/dbraw/zinc/91/61/26/1028916126.db2.gz DKAJNEMEYARVNN-FUHIMQAGSA-N 0 3 339.483 3.657 10 10 EHCEHN CC[C@@H]([NH2+][C@@H]1CCN(C(=O)C2CCCCC2)C1)c1ccccc1[O-] ZINC000156361074 1029823955 /nfs/dbraw/zinc/82/39/55/1029823955.db2.gz YOXWJJWRNXHBCQ-SJLPKXTDSA-N 0 3 330.472 3.614 10 10 EHCEHN COc1cc(Cl)cc(C[N@@H+]2CCC[C@@H](c3nccs3)C2)c1[O-] ZINC000184686422 1032316172 /nfs/dbraw/zinc/31/61/72/1032316172.db2.gz SEJWKAOJPHAQCZ-LLVKDONJSA-N 0 3 338.860 3.890 10 10 EHCEHN COc1cc(Cl)cc(C[N@H+]2CCC[C@@H](c3nccs3)C2)c1[O-] ZINC000184686422 1032316188 /nfs/dbraw/zinc/31/61/88/1032316188.db2.gz SEJWKAOJPHAQCZ-LLVKDONJSA-N 0 3 338.860 3.890 10 10 EHCEHN Cc1cccc(N2CCC([NH2+][C@@H](C)c3cc(F)ccc3[O-])CC2)n1 ZINC000185478292 1032401101 /nfs/dbraw/zinc/40/11/01/1032401101.db2.gz FZPDTFHGBPSOFS-AWEZNQCLSA-N 0 3 329.419 3.554 10 10 EHCEHN CC(=O)N(c1ccc(C)cc1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000034683281 202274654 /nfs/dbraw/zinc/27/46/54/202274654.db2.gz QMQREWJUNJLZJH-UHFFFAOYSA-N 0 3 338.451 3.718 10 10 EHCEHN [O-]c1cc(OCc2ccccc2)ccc1C[NH2+][C@@H]1C[C@H]2OCCC[C@H]12 ZINC000188567198 1035950448 /nfs/dbraw/zinc/95/04/48/1035950448.db2.gz OYEGUGOLFDWZQP-SFHLNBCPSA-N 0 3 339.435 3.628 10 10 EHCEHN Cc1ccc([O-])c([C@H](C)[NH2+][C@H]2CCN(Cc3ccccn3)C[C@H]2C)c1 ZINC000248490695 1028918010 /nfs/dbraw/zinc/91/80/10/1028918010.db2.gz IFXJRRRWWKUBBP-UWVAXJGDSA-N 0 3 339.483 3.657 10 10 EHCEHN Cc1ccc([C@@H](C)[NH2+][C@H]2CCN(C(=O)C3CCCCC3)C2)c([O-])c1 ZINC000185763447 1035529997 /nfs/dbraw/zinc/52/99/97/1035529997.db2.gz LGLYMBRSSRCZOX-WBVHZDCISA-N 0 3 330.472 3.532 10 10 EHCEHN Cc1ccc(N2CCC([NH2+][C@H](C)c3cc(F)ccc3[O-])CC2)nc1 ZINC000185539865 1032440407 /nfs/dbraw/zinc/44/04/07/1032440407.db2.gz ZDWRMFUQSBWPBC-CQSZACIVSA-N 0 3 329.419 3.554 10 10 EHCEHN Cc1cc(Cl)cc(C[N@H+]2CCC[C@H](Cc3nccn3C)C2)c1[O-] ZINC000182093169 1032027878 /nfs/dbraw/zinc/02/78/78/1032027878.db2.gz COGWZZQNTMCTAV-CQSZACIVSA-N 0 3 333.863 3.542 10 10 EHCEHN Cc1cc(Cl)cc(C[N@@H+]2CCC[C@H](Cc3nccn3C)C2)c1[O-] ZINC000182093169 1032027894 /nfs/dbraw/zinc/02/78/94/1032027894.db2.gz COGWZZQNTMCTAV-CQSZACIVSA-N 0 3 333.863 3.542 10 10 EHCEHN Cc1ccc([C@H](C)[NH2+][C@@H]2CCN(C(=O)C3CCCCC3)C2)c([O-])c1 ZINC000185763427 1035528949 /nfs/dbraw/zinc/52/89/49/1035528949.db2.gz LGLYMBRSSRCZOX-DOTOQJQBSA-N 0 3 330.472 3.532 10 10 EHCEHN CC[C@H]([NH2+]CCCN(CC)CC)c1cc(Br)ccc1[O-] ZINC000019943061 212088835 /nfs/dbraw/zinc/08/88/35/212088835.db2.gz PRMOSOVACICBEQ-HNNXBMFYSA-N 0 3 343.309 3.927 10 10 EHCEHN [O-]c1ccc2ccccc2c1C[N@@H+]1CCCN(c2nccs2)CC1 ZINC000195089080 1028578283 /nfs/dbraw/zinc/57/82/83/1028578283.db2.gz ZQQCLJZMFZMLGI-UHFFFAOYSA-N 0 3 339.464 3.714 10 10 EHCEHN [O-]c1ccc2ccccc2c1C[N@H+]1CCCN(c2nccs2)CC1 ZINC000195089080 1028578292 /nfs/dbraw/zinc/57/82/92/1028578292.db2.gz ZQQCLJZMFZMLGI-UHFFFAOYSA-N 0 3 339.464 3.714 10 10 EHCEHN C[C@H]([NH2+][C@H]1CCN(C)[C@H]1c1ccc(F)c(F)c1)c1ccccc1[O-] ZINC000248384228 1028877867 /nfs/dbraw/zinc/87/78/67/1028877867.db2.gz DDUIDISGASKFLL-KHDYIWLOSA-N 0 3 332.394 3.766 10 10 EHCEHN Oc1cccc([C@@H]2CN(Cc3c(O)ccc4ccccc43)CCO2)c1 ZINC000093457665 1030614676 /nfs/dbraw/zinc/61/46/76/1030614676.db2.gz HGOBDVUBVWXWGG-NRFANRHFSA-N 0 3 335.403 3.825 10 10 EHCEHN CCCOc1ccc(C[N@@H+]2CCC[C@H]2c2c(C)nn(C)c2C)c([O-])c1 ZINC000122795684 1026731547 /nfs/dbraw/zinc/73/15/47/1026731547.db2.gz VQZKNVDAGBIKAH-SFHVURJKSA-N 0 3 343.471 3.868 10 10 EHCEHN CCCOc1ccc(C[N@H+]2CCC[C@H]2c2c(C)nn(C)c2C)c([O-])c1 ZINC000122795684 1026731558 /nfs/dbraw/zinc/73/15/58/1026731558.db2.gz VQZKNVDAGBIKAH-SFHVURJKSA-N 0 3 343.471 3.868 10 10 EHCEHN C[C@H]([NH2+][C@@H]1CCN(C)[C@H]1c1ccc(F)c(F)c1)c1ccccc1[O-] ZINC000248384229 1028877961 /nfs/dbraw/zinc/87/79/61/1028877961.db2.gz DDUIDISGASKFLL-WILYLXEWSA-N 0 3 332.394 3.766 10 10 EHCEHN Cc1cc(Cl)cc(C[NH+]2CCC(OC[C@@H]3CCCO3)CC2)c1[O-] ZINC000179908066 1037964967 /nfs/dbraw/zinc/96/49/67/1037964967.db2.gz VUBSFGPVNOHIPW-KRWDZBQOSA-N 0 3 339.863 3.514 10 10 EHCEHN [O-]c1cc(OCc2ccccc2)ccc1C[NH2+][C@@H]1C[C@@H]2OCCC[C@H]12 ZINC000188567247 1035951652 /nfs/dbraw/zinc/95/16/52/1035951652.db2.gz OYEGUGOLFDWZQP-SBHAEUEKSA-N 0 3 339.435 3.628 10 10 EHCEHN Cc1ccc([C@H](C)[NH2+]C2CCN(c3cccc(C)n3)CC2)c([O-])c1 ZINC000185478035 1032401555 /nfs/dbraw/zinc/40/15/55/1032401555.db2.gz RTGVHPNTLMPPJE-INIZCTEOSA-N 0 3 325.456 3.724 10 10 EHCEHN CN1CC[C@@H](C[NH2+]Cc2ccccc2[O-])[C@H]1c1ccc(Cl)c(F)c1 ZINC000245761101 1029258683 /nfs/dbraw/zinc/25/86/83/1029258683.db2.gz ZLPQVRYTKGPXFK-HNAYVOBHSA-N 0 3 348.849 3.967 10 10 EHCEHN COc1cc(Cl)cc(CN[C@H]2CCOc3c(C)cccc32)c1O ZINC000188128268 1035900856 /nfs/dbraw/zinc/90/08/56/1035900856.db2.gz DFBOPSJABIVEKO-HNNXBMFYSA-N 0 3 333.815 3.976 10 10 EHCEHN COc1cc(Cl)cc(C[NH2+][C@H]2CCOc3c(C)cccc32)c1[O-] ZINC000188128268 1035900865 /nfs/dbraw/zinc/90/08/65/1035900865.db2.gz DFBOPSJABIVEKO-HNNXBMFYSA-N 0 3 333.815 3.976 10 10 EHCEHN Cc1ccc([C@H](C)[NH2+][C@@H]2CCN(Cc3ccccn3)C[C@@H]2C)c([O-])c1 ZINC000185473428 1032402419 /nfs/dbraw/zinc/40/24/19/1032402419.db2.gz DKAJNEMEYARVNN-ABSDTBQOSA-N 0 3 339.483 3.657 10 10 EHCEHN Cc1ccc([C@H](C)[NH2+][C@H]2CCN(Cc3ccccn3)C[C@@H]2C)c([O-])c1 ZINC000185473464 1032401699 /nfs/dbraw/zinc/40/16/99/1032401699.db2.gz DKAJNEMEYARVNN-ZWOKBUDYSA-N 0 3 339.483 3.657 10 10 EHCEHN Cc1ccc([C@H](C)[NH2+][C@H]2CCN(Cc3ccccn3)C[C@H]2C)c([O-])c1 ZINC000248484536 1028915965 /nfs/dbraw/zinc/91/59/65/1028915965.db2.gz DKAJNEMEYARVNN-UWVAXJGDSA-N 0 3 339.483 3.657 10 10 EHCEHN Cc1ccc([O-])c([C@H](C)[NH2+][C@@H]2CCN(Cc3ccccn3)C[C@@H]2C)c1 ZINC000185472793 1032401504 /nfs/dbraw/zinc/40/15/04/1032401504.db2.gz IFXJRRRWWKUBBP-ABSDTBQOSA-N 0 3 339.483 3.657 10 10 EHCEHN Oc1cccc([C@H]2CN(Cc3c(O)ccc4ccccc43)CCO2)c1 ZINC000093457666 1030614783 /nfs/dbraw/zinc/61/47/83/1030614783.db2.gz HGOBDVUBVWXWGG-OAQYLSRUSA-N 0 3 335.403 3.825 10 10 EHCEHN Cc1ccc(N2CCC([NH2+][C@@H](C)c3cc(F)ccc3[O-])CC2)nc1 ZINC000185539846 1032439756 /nfs/dbraw/zinc/43/97/56/1032439756.db2.gz ZDWRMFUQSBWPBC-AWEZNQCLSA-N 0 3 329.419 3.554 10 10 EHCEHN CC[C@H]([NH2+][C@H]1CCN(C(=O)C2CCCCC2)C1)c1ccccc1[O-] ZINC000156361183 1029823361 /nfs/dbraw/zinc/82/33/61/1029823361.db2.gz YOXWJJWRNXHBCQ-WMZOPIPTSA-N 0 3 330.472 3.614 10 10 EHCEHN [O-]c1cc(OCc2ccccc2)ccc1C[NH2+][C@@H]1C[C@H]2OCCC[C@@H]12 ZINC000249189472 1028995983 /nfs/dbraw/zinc/99/59/83/1028995983.db2.gz OYEGUGOLFDWZQP-QKNQBKEWSA-N 0 3 339.435 3.628 10 10 EHCEHN Cc1cc(Cl)cc(C[NH+]2CCC(OC[C@H]3CCCO3)CC2)c1[O-] ZINC000179908083 1031818609 /nfs/dbraw/zinc/81/86/09/1031818609.db2.gz VUBSFGPVNOHIPW-QGZVFWFLSA-N 0 3 339.863 3.514 10 10 EHCEHN C[C@H]([NH2+]C1CCN(CC2CCCC2)CC1)c1ccc(F)c(F)c1[O-] ZINC000187678539 1035871918 /nfs/dbraw/zinc/87/19/18/1035871918.db2.gz PCLMBCFCLWFAPU-ZDUSSCGKSA-N 0 3 338.442 3.976 10 10 EHCEHN Cc1cccc(N2CCC([NH2+][C@H](C)c3cc(F)ccc3[O-])CC2)n1 ZINC000185478309 1032401333 /nfs/dbraw/zinc/40/13/33/1032401333.db2.gz FZPDTFHGBPSOFS-CQSZACIVSA-N 0 3 329.419 3.554 10 10 EHCEHN C[C@@H]([NH2+]C1CCN(CC2CCCC2)CC1)c1ccc(F)c(F)c1[O-] ZINC000187678560 1035871844 /nfs/dbraw/zinc/87/18/44/1035871844.db2.gz PCLMBCFCLWFAPU-CYBMUJFWSA-N 0 3 338.442 3.976 10 10 EHCEHN CCCOc1ccc(C[NH+]2CCC(Nc3nccs3)CC2)c([O-])c1 ZINC000189950171 1036167446 /nfs/dbraw/zinc/16/74/46/1036167446.db2.gz XSJUZGDIJUYFSK-UHFFFAOYSA-N 0 3 347.484 3.714 10 10 EHCEHN CCCOc1ccc(CN2CCC(Nc3nccs3)CC2)c(O)c1 ZINC000189950171 1036167459 /nfs/dbraw/zinc/16/74/59/1036167459.db2.gz XSJUZGDIJUYFSK-UHFFFAOYSA-N 0 3 347.484 3.714 10 10 EHCEHN COc1cc(Cl)cc(C[N@@H+]2CCC[C@H](c3nccs3)C2)c1[O-] ZINC000184686401 1032316548 /nfs/dbraw/zinc/31/65/48/1032316548.db2.gz SEJWKAOJPHAQCZ-NSHDSACASA-N 0 3 338.860 3.890 10 10 EHCEHN COc1cc(Cl)cc(C[N@H+]2CCC[C@H](c3nccs3)C2)c1[O-] ZINC000184686401 1032316562 /nfs/dbraw/zinc/31/65/62/1032316562.db2.gz SEJWKAOJPHAQCZ-NSHDSACASA-N 0 3 338.860 3.890 10 10 EHCEHN CN1CC[C@H](C[NH2+]Cc2ccccc2[O-])[C@H]1c1ccc(Cl)c(F)c1 ZINC000245761094 1029257821 /nfs/dbraw/zinc/25/78/21/1029257821.db2.gz ZLPQVRYTKGPXFK-DNVCBOLYSA-N 0 3 348.849 3.967 10 10 EHCEHN Cc1cc(Cl)cc(C[N@H+]2CCC[C@@H](Cc3nccn3C)C2)c1[O-] ZINC000182093194 1032029210 /nfs/dbraw/zinc/02/92/10/1032029210.db2.gz COGWZZQNTMCTAV-AWEZNQCLSA-N 0 3 333.863 3.542 10 10 EHCEHN Cc1cc(Cl)cc(C[N@@H+]2CCC[C@@H](Cc3nccn3C)C2)c1[O-] ZINC000182093194 1032029225 /nfs/dbraw/zinc/02/92/25/1032029225.db2.gz COGWZZQNTMCTAV-AWEZNQCLSA-N 0 3 333.863 3.542 10 10 EHCEHN COc1cc(O)c(CN2CC=C(c3cccs3)CC2)cc1OC ZINC000160215755 1030599138 /nfs/dbraw/zinc/59/91/38/1030599138.db2.gz KUUYDBHSDAKUMV-UHFFFAOYSA-N 0 3 331.437 3.760 10 10 EHCEHN CC[C@H]([NH2+][C@@H]1CCN(C(=O)C2CCCCC2)C1)c1ccccc1[O-] ZINC000156360948 1029823717 /nfs/dbraw/zinc/82/37/17/1029823717.db2.gz YOXWJJWRNXHBCQ-AEFFLSMTSA-N 0 3 330.472 3.614 10 10 EHCEHN COc1ccc(O)c(CN[C@@H]2CC(C)(C)Oc3cc(F)ccc32)c1 ZINC000089726375 1029977047 /nfs/dbraw/zinc/97/70/47/1029977047.db2.gz YWMNQAGANTUUSJ-MRXNPFEDSA-N 0 3 331.387 3.932 10 10 EHCEHN Cc1ccc([C@@H](C)[NH2+]C2CCN(c3cccc(C)n3)CC2)c([O-])c1 ZINC000185478015 1032402026 /nfs/dbraw/zinc/40/20/26/1032402026.db2.gz RTGVHPNTLMPPJE-MRXNPFEDSA-N 0 3 325.456 3.724 10 10 EHCEHN C[C@@H](NCc1ccc(Br)s1)c1cc(O)ccc1O ZINC000038018545 213190495 /nfs/dbraw/zinc/19/04/95/213190495.db2.gz PTLZNAXCVJJEQB-MRVPVSSYSA-N 0 3 328.231 3.773 10 10 EHCEHN Cc1ccc(N2CCC([NH2+][C@H](C)c3ccc(C)cc3[O-])CC2)nc1 ZINC000185539657 1032440739 /nfs/dbraw/zinc/44/07/39/1032440739.db2.gz FTFZDXFUOIKQAN-MRXNPFEDSA-N 0 3 325.456 3.724 10 10 EHCEHN Cc1ccc([C@H](C)[NH2+][C@H]2CCN(C(=O)C3CCCCC3)C2)c([O-])c1 ZINC000185763468 1035528140 /nfs/dbraw/zinc/52/81/40/1035528140.db2.gz LGLYMBRSSRCZOX-RDJZCZTQSA-N 0 3 330.472 3.532 10 10 EHCEHN CC(=O)N1CC[C@H]([NH2+][C@@H](C)c2ccccc2[O-])c2ccc(F)cc2C1 ZINC000184519273 1032290882 /nfs/dbraw/zinc/29/08/82/1032290882.db2.gz LOWCNZTZCWGUJJ-DJJJIMSYSA-N 0 3 342.414 3.675 10 10 EHCEHN Cc1ccc([O-])c([C@H](C)[NH2+][C@@H]2CCN(Cc3ccccn3)C[C@H]2C)c1 ZINC000248490694 1028918138 /nfs/dbraw/zinc/91/81/38/1028918138.db2.gz IFXJRRRWWKUBBP-FUHIMQAGSA-N 0 3 339.483 3.657 10 10 EHCEHN CC[C@@H]([NH2+][C@H]1CCN(C(=O)C2CCCCC2)C1)c1ccccc1[O-] ZINC000156361287 1029824017 /nfs/dbraw/zinc/82/40/17/1029824017.db2.gz YOXWJJWRNXHBCQ-FUHWJXTLSA-N 0 3 330.472 3.614 10 10 EHCEHN COc1ccc(O)c(CN[C@H]2CC(C)(C)Oc3cc(F)ccc32)c1 ZINC000089726374 1029976192 /nfs/dbraw/zinc/97/61/92/1029976192.db2.gz YWMNQAGANTUUSJ-INIZCTEOSA-N 0 3 331.387 3.932 10 10 EHCEHN COc1ccc(CNCc2ccc(Cl)cc2)cc1Cn1ccnc1 ZINC000009740674 211121212 /nfs/dbraw/zinc/12/12/12/211121212.db2.gz BJAYBZCRQREEPE-UHFFFAOYSA-N 0 3 341.842 3.883 10 10 EHCEHN C[C@H](NCc1ccc(Br)s1)c1cc(O)ccc1O ZINC000038018544 213190460 /nfs/dbraw/zinc/19/04/60/213190460.db2.gz PTLZNAXCVJJEQB-QMMMGPOBSA-N 0 3 328.231 3.773 10 10 EHCEHN [O-]c1cc(OCc2ccccc2)ccc1C[NH2+][C@@H]1C[C@@H]2OCCC[C@@H]12 ZINC000249189475 1028997880 /nfs/dbraw/zinc/99/78/80/1028997880.db2.gz OYEGUGOLFDWZQP-ZVDOUQERSA-N 0 3 339.435 3.628 10 10 EHCEHN Cc1cc(Cl)cc(C[NH+]2CCC(Cc3nccn3C)CC2)c1[O-] ZINC000180116311 1031801851 /nfs/dbraw/zinc/80/18/51/1031801851.db2.gz YNHZMCRYXSOHPA-UHFFFAOYSA-N 0 3 333.863 3.542 10 10 EHCEHN CC[C@@H]([NH2+]CCCN(CC)CC)c1cc(Br)ccc1[O-] ZINC000019943059 212088824 /nfs/dbraw/zinc/08/88/24/212088824.db2.gz PRMOSOVACICBEQ-OAHLLOKOSA-N 0 3 343.309 3.927 10 10 EHCEHN Clc1c(Cl)c(N2CCNCC2)ccc1OCc1ccccc1 ZINC000095093037 218279892 /nfs/dbraw/zinc/27/98/92/218279892.db2.gz BMDYZNHOCRFOSK-UHFFFAOYSA-N 0 3 337.250 3.982 10 10 EHCEHN