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(C(=O)C[N@@H+]3CC[C@@H](C[NH+]4CCCCC4)C3)CC2)cc1 ZINC000743851220 1077142291 /nfs/dbraw/zinc/14/22/91/1077142291.db2.gz AMDRCCSBEQKFDN-FQEVSTJZSA-N 2 2 400.567 2.152 20 10 HECDLP COc1ccc(N2CCN(C(=O)C[N@H+]3CC[C@@H](C[NH+]4CCCCC4)C3)CC2)cc1 ZINC000743851220 1077142304 /nfs/dbraw/zinc/14/23/04/1077142304.db2.gz AMDRCCSBEQKFDN-FQEVSTJZSA-N 2 2 400.567 2.152 20 10 HECDLP Oc1cc2c(cc1C[N@@H+]1CCC[C@@H](C[NH+]3CCN(c4ccccn4)CC3)C1)[C@H](O)CO2 ZINC000768443504 1080564221 /nfs/dbraw/zinc/56/42/21/1080564221.db2.gz FLKOGMYPDYSXPY-PGRDOPGGSA-N 2 2 424.545 2.247 20 10 HECDLP Oc1cc2c(cc1C[N@H+]1CCC[C@@H](C[NH+]3CCN(c4ccccn4)CC3)C1)[C@H](O)CO2 ZINC000768443504 1080564229 /nfs/dbraw/zinc/56/42/29/1080564229.db2.gz FLKOGMYPDYSXPY-PGRDOPGGSA-N 2 2 424.545 2.247 20 10 HECDLP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@H](c3ccco3)[NH+](C)C)CC2)cc1 ZINC000743363687 1077032908 /nfs/dbraw/zinc/03/29/08/1077032908.db2.gz VSYQSPMUKHPXNL-HXUWFJFHSA-N 2 2 415.538 2.012 20 10 HECDLP C[C@H]1CC[N@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C[C@H]1n1cc[nH+]c1 ZINC000767432030 1079860497 /nfs/dbraw/zinc/86/04/97/1079860497.db2.gz DSDUQNUQYQJJIS-LAUBAEHRSA-N 2 2 415.513 2.058 20 10 HECDLP C[C@H]1CC[N@@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C[C@H]1n1cc[nH+]c1 ZINC000767432030 1079860501 /nfs/dbraw/zinc/86/05/01/1079860501.db2.gz DSDUQNUQYQJJIS-LAUBAEHRSA-N 2 2 415.513 2.058 20 10 HECDLP C[C@H]1CC[N@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C[C@@H]1n1cc[nH+]c1 ZINC000767432038 1079860352 /nfs/dbraw/zinc/86/03/52/1079860352.db2.gz DSDUQNUQYQJJIS-UWJYYQICSA-N 2 2 415.513 2.058 20 10 HECDLP C[C@H]1CC[N@@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C[C@@H]1n1cc[nH+]c1 ZINC000767432038 1079860356 /nfs/dbraw/zinc/86/03/56/1079860356.db2.gz DSDUQNUQYQJJIS-UWJYYQICSA-N 2 2 415.513 2.058 20 10 HECDLP Oc1cc2c(cc1C[N@@H+]1CCC[C@H](C[NH+]3CCN(c4ccccn4)CC3)C1)[C@H](O)CO2 ZINC000768443505 1080563878 /nfs/dbraw/zinc/56/38/78/1080563878.db2.gz FLKOGMYPDYSXPY-XMSQKQJNSA-N 2 2 424.545 2.247 20 10 HECDLP Oc1cc2c(cc1C[N@H+]1CCC[C@H](C[NH+]3CCN(c4ccccn4)CC3)C1)[C@H](O)CO2 ZINC000768443505 1080563890 /nfs/dbraw/zinc/56/38/90/1080563890.db2.gz FLKOGMYPDYSXPY-XMSQKQJNSA-N 2 2 424.545 2.247 20 10 HECDLP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@@H](c3ccco3)[NH+](C)C)CC2)cc1 ZINC000743363686 1077033054 /nfs/dbraw/zinc/03/30/54/1077033054.db2.gz VSYQSPMUKHPXNL-FQEVSTJZSA-N 2 2 415.538 2.012 20 10 HECDLP Oc1cc2c(cc1C[N@@H+]1CCC[C@H](C[NH+]3CCN(c4ccccn4)CC3)C1)[C@@H](O)CO2 ZINC000768443503 1080564123 /nfs/dbraw/zinc/56/41/23/1080564123.db2.gz FLKOGMYPDYSXPY-GCJKJVERSA-N 2 2 424.545 2.247 20 10 HECDLP Oc1cc2c(cc1C[N@H+]1CCC[C@H](C[NH+]3CCN(c4ccccn4)CC3)C1)[C@@H](O)CO2 ZINC000768443503 1080564131 /nfs/dbraw/zinc/56/41/31/1080564131.db2.gz FLKOGMYPDYSXPY-GCJKJVERSA-N 2 2 424.545 2.247 20 10 HECDLP CC[NH+]1CCN(CCC(=O)N[C@@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)CC1 ZINC000771057316 1079117952 /nfs/dbraw/zinc/11/79/52/1079117952.db2.gz HXFPJKOQHVNJMM-LJQANCHMSA-N 2 2 408.974 2.154 20 10 HECDLP CC[NH+]1CCN(CCC(=O)N[C@@H]2CCC[N@@H+](Cc3cc(Cl)ccc3O)C2)CC1 ZINC000771057316 1079117959 /nfs/dbraw/zinc/11/79/59/1079117959.db2.gz HXFPJKOQHVNJMM-LJQANCHMSA-N 2 2 408.974 2.154 20 10 HECDLP CCN1CC[NH+](CCC(=O)N[C@@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)CC1 ZINC000771057316 1079117962 /nfs/dbraw/zinc/11/79/62/1079117962.db2.gz HXFPJKOQHVNJMM-LJQANCHMSA-N 2 2 408.974 2.154 20 10 HECDLP CCN1CC[NH+](CCC(=O)N[C@@H]2CCC[N@@H+](Cc3cc(Cl)ccc3O)C2)CC1 ZINC000771057316 1079117965 /nfs/dbraw/zinc/11/79/65/1079117965.db2.gz HXFPJKOQHVNJMM-LJQANCHMSA-N 2 2 408.974 2.154 20 10 HECDLP CCOC(=O)c1nn(C)cc1C[NH2+]Cc1ccc(N2CC[NH+](CC)CC2)c(F)c1 ZINC000770655523 1078941706 /nfs/dbraw/zinc/94/17/06/1078941706.db2.gz YESCNTPUHHMVTF-UHFFFAOYSA-N 2 2 403.502 2.168 20 10 HECDLP COc1ccc(N2CC[NH+](CCCNC(=O)N(C)CCCn3cc[nH+]c3)CC2)cc1 ZINC000769018232 1080899553 /nfs/dbraw/zinc/89/95/53/1080899553.db2.gz XGGWLNVSZCFPHK-UHFFFAOYSA-N 2 2 414.554 2.136 20 10 HECDLP CC[NH+]1CCN(CCC(=O)N[C@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)CC1 ZINC000771057315 1079118024 /nfs/dbraw/zinc/11/80/24/1079118024.db2.gz HXFPJKOQHVNJMM-IBGZPJMESA-N 2 2 408.974 2.154 20 10 HECDLP CC[NH+]1CCN(CCC(=O)N[C@H]2CCC[N@@H+](Cc3cc(Cl)ccc3O)C2)CC1 ZINC000771057315 1079118032 /nfs/dbraw/zinc/11/80/32/1079118032.db2.gz HXFPJKOQHVNJMM-IBGZPJMESA-N 2 2 408.974 2.154 20 10 HECDLP CCN1CC[NH+](CCC(=O)N[C@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)CC1 ZINC000771057315 1079118034 /nfs/dbraw/zinc/11/80/34/1079118034.db2.gz HXFPJKOQHVNJMM-IBGZPJMESA-N 2 2 408.974 2.154 20 10 HECDLP CCN1CC[NH+](CCC(=O)N[C@H]2CCC[N@@H+](Cc3cc(Cl)ccc3O)C2)CC1 ZINC000771057315 1079118038 /nfs/dbraw/zinc/11/80/38/1079118038.db2.gz HXFPJKOQHVNJMM-IBGZPJMESA-N 2 2 408.974 2.154 20 10 HECDLP COc1ccc(N2CCN(C(=O)C[N@@H+]3CC[C@H](C[NH+]4CCCCC4)C3)CC2)cc1 ZINC000743851221 1077141976 /nfs/dbraw/zinc/14/19/76/1077141976.db2.gz AMDRCCSBEQKFDN-HXUWFJFHSA-N 2 2 400.567 2.152 20 10 HECDLP COc1ccc(N2CCN(C(=O)C[N@H+]3CC[C@H](C[NH+]4CCCCC4)C3)CC2)cc1 ZINC000743851221 1077141987 /nfs/dbraw/zinc/14/19/87/1077141987.db2.gz AMDRCCSBEQKFDN-HXUWFJFHSA-N 2 2 400.567 2.152 20 10 HECDLP C[C@@H]1CC[N@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C[C@@H]1n1cc[nH+]c1 ZINC000767432034 1079860464 /nfs/dbraw/zinc/86/04/64/1079860464.db2.gz DSDUQNUQYQJJIS-UTKZUKDTSA-N 2 2 415.513 2.058 20 10 HECDLP C[C@@H]1CC[N@@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C[C@@H]1n1cc[nH+]c1 ZINC000767432034 1079860466 /nfs/dbraw/zinc/86/04/66/1079860466.db2.gz DSDUQNUQYQJJIS-UTKZUKDTSA-N 2 2 415.513 2.058 20 10 HECDLP COc1ccc(N2CC[NH+](CCNC(=O)NCCCCn3cc[nH+]c3C)CC2)cc1 ZINC000743567144 1077073801 /nfs/dbraw/zinc/07/38/01/1077073801.db2.gz MPSAFLOXWOWWIB-UHFFFAOYSA-N 2 2 414.554 2.102 20 10 HECDLP CC[NH+]1CCN(c2ccc(CNC(=O)N(C)CCCn3cc[nH+]c3)cc2F)CC1 ZINC000769101354 1080911532 /nfs/dbraw/zinc/91/15/32/1080911532.db2.gz GGIZLTUZXKCRRB-UHFFFAOYSA-N 2 2 402.518 2.396 20 10 HECDLP Oc1cc2c(cc1C[N@@H+]1CCC[C@@H](C[NH+]3CCN(c4ccccn4)CC3)C1)[C@@H](O)CO2 ZINC000768443502 1080563986 /nfs/dbraw/zinc/56/39/86/1080563986.db2.gz FLKOGMYPDYSXPY-AVRDEDQJSA-N 2 2 424.545 2.247 20 10 HECDLP Oc1cc2c(cc1C[N@H+]1CCC[C@@H](C[NH+]3CCN(c4ccccn4)CC3)C1)[C@@H](O)CO2 ZINC000768443502 1080564000 /nfs/dbraw/zinc/56/40/00/1080564000.db2.gz FLKOGMYPDYSXPY-AVRDEDQJSA-N 2 2 424.545 2.247 20 10 HECDLP CC[NH+]1CCN(c2ccc(CNc3nc(N4CCOCC4)cc[nH+]3)cc2F)CC1 ZINC000770456277 1078862310 /nfs/dbraw/zinc/86/23/10/1078862310.db2.gz NDIUYHAPPACGBV-UHFFFAOYSA-N 2 2 400.502 2.206 20 10 HECDLP COc1ccc(N2CCN(C(=O)C[N@@H+]3CCC[C@H]([NH+]4CCCC4)CC3)CC2)cc1 ZINC000738336197 1079038001 /nfs/dbraw/zinc/03/80/01/1079038001.db2.gz ZYUFTDMCSKGDHR-FQEVSTJZSA-N 2 2 400.567 2.294 20 10 HECDLP COc1ccc(N2CCN(C(=O)C[N@H+]3CCC[C@H]([NH+]4CCCC4)CC3)CC2)cc1 ZINC000738336197 1079038015 /nfs/dbraw/zinc/03/80/15/1079038015.db2.gz ZYUFTDMCSKGDHR-FQEVSTJZSA-N 2 2 400.567 2.294 20 10 HECDLP C[N@H+](CCC(=O)N1CCN(c2cccc[nH+]2)CC1)Cc1ccc(N2CCOCC2)cc1 ZINC000744729566 1077558495 /nfs/dbraw/zinc/55/84/95/1077558495.db2.gz ZFRDKPXCPMABMQ-UHFFFAOYSA-N 2 2 423.561 2.089 20 10 HECDLP C[N@@H+](CCC(=O)N1CCN(c2cccc[nH+]2)CC1)Cc1ccc(N2CCOCC2)cc1 ZINC000744729566 1077558502 /nfs/dbraw/zinc/55/85/02/1077558502.db2.gz ZFRDKPXCPMABMQ-UHFFFAOYSA-N 2 2 423.561 2.089 20 10 HECDLP COc1ccc(N2CCN(C(=O)C[N@@H+]3CCC[C@@H]([NH+]4CCCC4)CC3)CC2)cc1 ZINC000738336198 1079038108 /nfs/dbraw/zinc/03/81/08/1079038108.db2.gz ZYUFTDMCSKGDHR-HXUWFJFHSA-N 2 2 400.567 2.294 20 10 HECDLP COc1ccc(N2CCN(C(=O)C[N@H+]3CCC[C@@H]([NH+]4CCCC4)CC3)CC2)cc1 ZINC000738336198 1079038116 /nfs/dbraw/zinc/03/81/16/1079038116.db2.gz ZYUFTDMCSKGDHR-HXUWFJFHSA-N 2 2 400.567 2.294 20 10 HECDLP COc1ccc(N2CC[NH+](CCCNC(=O)c3cc(-n4cc[nH+]c4)ccn3)CC2)cc1 ZINC000771503186 1079361246 /nfs/dbraw/zinc/36/12/46/1079361246.db2.gz UWTQGHIRWHKBNP-UHFFFAOYSA-N 2 2 420.517 2.218 20 10 HECDLP C[C@@H]1CC[N@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C[C@H]1n1cc[nH+]c1 ZINC000767432025 1079860395 /nfs/dbraw/zinc/86/03/95/1079860395.db2.gz DSDUQNUQYQJJIS-DYESRHJHSA-N 2 2 415.513 2.058 20 10 HECDLP C[C@@H]1CC[N@@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C[C@H]1n1cc[nH+]c1 ZINC000767432025 1079860399 /nfs/dbraw/zinc/86/03/99/1079860399.db2.gz DSDUQNUQYQJJIS-DYESRHJHSA-N 2 2 415.513 2.058 20 10 HECDLP