smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1CCN1CCC[C@H](C[N@@H+](C)Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000012837035 568997114 /nfs/dbraw/zinc/99/71/14/568997114.db2.gz AOMCREBPJCHWFK-AREMUKBSSA-N 1 3 418.625 4.504 50 30 HJEAHO Cc1ccccc1CCN1CCC[C@H](C[N@H+](C)Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000012837035 568997116 /nfs/dbraw/zinc/99/71/16/568997116.db2.gz AOMCREBPJCHWFK-AREMUKBSSA-N 1 3 418.625 4.504 50 30 HJEAHO Cc1ccccc1CCN1CCC[C@@H](C[N@@H+](C)Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000012837033 568997208 /nfs/dbraw/zinc/99/72/08/568997208.db2.gz AOMCREBPJCHWFK-SANMLTNESA-N 1 3 418.625 4.504 50 30 HJEAHO Cc1ccccc1CCN1CCC[C@@H](C[N@H+](C)Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000012837033 568997209 /nfs/dbraw/zinc/99/72/09/568997209.db2.gz AOMCREBPJCHWFK-SANMLTNESA-N 1 3 418.625 4.504 50 30 HJEAHO CSc1ccc(C[N+](=O)C2N(Cc3ccccc3)C(=S)SC2(C)C)cc1 ZINC000004785933 559063900 /nfs/dbraw/zinc/06/39/00/559063900.db2.gz ZJHRVVXUDIUMOO-QWQBBLJPSA-N 1 3 402.610 4.976 50 30 HJEAHO Cc1c(C[N@@H+]2CCCC23CCN(c2cc(C)nc4ccccc42)CC3)cc(C#N)n1C ZINC000072463061 569384199 /nfs/dbraw/zinc/38/41/99/569384199.db2.gz DGRTWHRICBHAAF-UHFFFAOYSA-N 1 3 413.569 4.697 50 30 HJEAHO Cc1c(C[N@H+]2CCCC23CCN(c2cc(C)nc4ccccc42)CC3)cc(C#N)n1C ZINC000072463061 569384201 /nfs/dbraw/zinc/38/42/01/569384201.db2.gz DGRTWHRICBHAAF-UHFFFAOYSA-N 1 3 413.569 4.697 50 30 HJEAHO C=CCn1cc(C[N@H+]2CCCC23CCN(c2cc(C)nc4ccccc42)CC3)cn1 ZINC000072407111 568920511 /nfs/dbraw/zinc/92/05/11/568920511.db2.gz UUBCCDBZSYYSCV-UHFFFAOYSA-N 1 3 401.558 4.561 50 30 HJEAHO C=CCn1cc(C[N@@H+]2CCCC23CCN(c2cc(C)nc4ccccc42)CC3)cn1 ZINC000072407111 568920514 /nfs/dbraw/zinc/92/05/14/568920514.db2.gz UUBCCDBZSYYSCV-UHFFFAOYSA-N 1 3 401.558 4.561 50 30 HJEAHO CSc1ccc(C[N+](=O)C2N(Cc3ccccc3)C(=S)SC2(C)C)cc1 ZINC000004785932 559063873 /nfs/dbraw/zinc/06/38/73/559063873.db2.gz ZJHRVVXUDIUMOO-GFHXCNCHSA-N 1 3 402.610 4.976 50 30 HJEAHO