smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@H]2CC(=O)NCCCC[NH2+]CCC[NH2+]2)cc1 ZINC000005850233 181289613 /nfs/dbraw/zinc/28/96/13/181289613.db2.gz LARKNSCWLKPSFH-INIZCTEOSA-N 2 2 305.422 1.606 1 0 DDAFLP C[N@@H+]1C[C@@H]2CN3C(c4nc5cc(F)c(F)cc5[nH]4)=[NH+]C[C@H]3[C@@H]2C1 ZINC000073220958 191295112 /nfs/dbraw/zinc/29/51/12/191295112.db2.gz IBJKKHOFARDMHD-NUPCCRGMSA-N 2 2 317.343 1.463 1 0 DDAFLP C[N@H+]1C[C@@H]2CN3C(c4nc5cc(F)c(F)cc5[nH]4)=[NH+]C[C@H]3[C@@H]2C1 ZINC000073220958 191295114 /nfs/dbraw/zinc/29/51/14/191295114.db2.gz IBJKKHOFARDMHD-NUPCCRGMSA-N 2 2 317.343 1.463 1 0 DDAFLP C[N@H+]1C[C@H]2CN(C(=[NH2+])c3nc4c(cc(F)c(F)c4F)[nH]3)C[C@H]2C1 ZINC000073218963 191294418 /nfs/dbraw/zinc/29/44/18/191294418.db2.gz TYMUPJRAJQBISE-OCAPTIKFSA-N 2 2 323.322 1.799 1 0 DDAFLP C[N@@H+]1C[C@H]2CN(C(=[NH2+])c3nc4c(cc(F)c(F)c4F)[nH]3)C[C@H]2C1 ZINC000073218963 191294419 /nfs/dbraw/zinc/29/44/19/191294419.db2.gz TYMUPJRAJQBISE-OCAPTIKFSA-N 2 2 323.322 1.799 1 0 DDAFLP COCC[N@@H+]1CCO[C@H]2C[NH+](Cc3ccccc3OC)C[C@@H]2C1 ZINC000299841779 257103894 /nfs/dbraw/zinc/10/38/94/257103894.db2.gz JPWFEWWJRCLHSB-WMZOPIPTSA-N 2 2 320.433 1.474 1 0 DDAFLP COCC[N@H+]1CCO[C@H]2C[NH+](Cc3ccccc3OC)C[C@@H]2C1 ZINC000299841779 257103895 /nfs/dbraw/zinc/10/38/95/257103895.db2.gz JPWFEWWJRCLHSB-WMZOPIPTSA-N 2 2 320.433 1.474 1 0 DDAFLP COCC[NH+]1CCO[C@H]2C[N@H+](Cc3ccccc3OC)C[C@@H]2C1 ZINC000299841779 257103896 /nfs/dbraw/zinc/10/38/96/257103896.db2.gz JPWFEWWJRCLHSB-WMZOPIPTSA-N 2 2 320.433 1.474 1 0 DDAFLP COCC[NH+]1CCO[C@H]2C[N@@H+](Cc3ccccc3OC)C[C@@H]2C1 ZINC000299841779 257103897 /nfs/dbraw/zinc/10/38/97/257103897.db2.gz JPWFEWWJRCLHSB-WMZOPIPTSA-N 2 2 320.433 1.474 1 0 DDAFLP c1cc(C[N@H+]2CC[C@@H]3CO[C@H](C[NH+]4CCOCC4)[C@@H]3C2)cs1 ZINC000299842524 257103684 /nfs/dbraw/zinc/10/36/84/257103684.db2.gz HTLNRBVEWGYVII-BRWVUGGUSA-N 2 2 322.474 1.917 1 0 DDAFLP c1cc(C[N@@H+]2CC[C@@H]3CO[C@H](C[NH+]4CCOCC4)[C@@H]3C2)cs1 ZINC000299842524 257103686 /nfs/dbraw/zinc/10/36/86/257103686.db2.gz HTLNRBVEWGYVII-BRWVUGGUSA-N 2 2 322.474 1.917 1 0 DDAFLP COc1ccc(CN(CC[N@H+](C)CC[NH3+])c2ccccn2)cc1 ZINC000022927354 182342592 /nfs/dbraw/zinc/34/25/92/182342592.db2.gz LAGKZORWQABGEE-UHFFFAOYSA-N 2 2 314.433 1.987 1 0 DDAFLP COc1ccc(CN(CC[N@@H+](C)CC[NH3+])c2ccccn2)cc1 ZINC000022927354 182342594 /nfs/dbraw/zinc/34/25/94/182342594.db2.gz LAGKZORWQABGEE-UHFFFAOYSA-N 2 2 314.433 1.987 1 0 DDAFLP C[N@@H+]1CCO[C@@H](COc2ccc(C[NH+]3CCOCC3)cc2)C1 ZINC000040829319 183139168 /nfs/dbraw/zinc/13/91/68/183139168.db2.gz NVSNIJXGSXXZLS-QGZVFWFLSA-N 2 2 306.406 1.228 1 0 DDAFLP C[N@H+]1CCO[C@@H](COc2ccc(C[NH+]3CCOCC3)cc2)C1 ZINC000040829319 183139169 /nfs/dbraw/zinc/13/91/69/183139169.db2.gz NVSNIJXGSXXZLS-QGZVFWFLSA-N 2 2 306.406 1.228 1 0 DDAFLP Nc1c2[nH]c[nH+]c2c(C(=O)N[C@H]2C[NH+]3CCC2CC3)cc1Cl ZINC000005491121 181249457 /nfs/dbraw/zinc/24/94/57/181249457.db2.gz DQYCUWJWSIVSKC-NSHDSACASA-N 2 2 319.796 1.623 1 0 DDAFLP C=CC[N@@H+]1C[C@H](C(=O)OC)C[C@@H]2c3cccc4c3=C(C[NH+]=4)C[C@H]21 ZINC000095080374 353912386 /nfs/dbraw/zinc/91/23/86/353912386.db2.gz BKYNFBJMVUGOIE-FRFSOERESA-N 2 2 310.397 1.007 2 0 DDAFLP C=CC[N@H+]1C[C@H](C(=O)OC)C[C@@H]2c3cccc4c3=C(C[NH+]=4)C[C@H]21 ZINC000095080374 353912389 /nfs/dbraw/zinc/91/23/89/353912389.db2.gz BKYNFBJMVUGOIE-FRFSOERESA-N 2 2 310.397 1.007 2 0 DDAFLP CC[N@@H+]1CCN(Cc2ccccc2Cl)[C@@H](C2=[NH+]CCN2)C1 ZINC000058501964 184120910 /nfs/dbraw/zinc/12/09/10/184120910.db2.gz NDWNJXRWXGPFIM-OAHLLOKOSA-N 2 2 306.841 1.848 1 0 DDAFLP CC[N@H+]1CCN(Cc2ccccc2Cl)[C@@H](C2=[NH+]CCN2)C1 ZINC000058501964 184120912 /nfs/dbraw/zinc/12/09/12/184120912.db2.gz NDWNJXRWXGPFIM-OAHLLOKOSA-N 2 2 306.841 1.848 1 0 DDAFLP C[NH2+]Cc1cc(-n2cc[nH+]c2)cc2nc(-c3ccc[nH]c3=O)[nH]c21 ZINC000028893591 182543935 /nfs/dbraw/zinc/54/39/35/182543935.db2.gz COXCSUPGPAHZLB-UHFFFAOYSA-N 2 2 320.356 1.823 1 0 DDAFLP Nc1ccc(-n2nnc3ccc(NCC4CC[NH2+]CC4)nc32)c[nH+]1 ZINC000073276537 191299707 /nfs/dbraw/zinc/29/97/07/191299707.db2.gz HLZJJUKDNOXEQI-UHFFFAOYSA-N 2 2 324.392 1.204 1 0 DDAFLP Nc1c2[nH]c[nH+]c2c(C(=O)N[C@@H]2C[NH+]3CCC2CC3)cc1Cl ZINC000005491124 181249480 /nfs/dbraw/zinc/24/94/80/181249480.db2.gz DQYCUWJWSIVSKC-LLVKDONJSA-N 2 2 319.796 1.623 1 0 DDAFLP C[N@@H+]1CCO[C@H](COc2ccc(C[NH+]3CCOCC3)cc2)C1 ZINC000040829317 183139283 /nfs/dbraw/zinc/13/92/83/183139283.db2.gz NVSNIJXGSXXZLS-KRWDZBQOSA-N 2 2 306.406 1.228 1 0 DDAFLP C[N@H+]1CCO[C@H](COc2ccc(C[NH+]3CCOCC3)cc2)C1 ZINC000040829317 183139286 /nfs/dbraw/zinc/13/92/86/183139286.db2.gz NVSNIJXGSXXZLS-KRWDZBQOSA-N 2 2 306.406 1.228 1 0 DDAFLP COCC[N@@H+]1CC[C@H]2C[NH+](Cc3cccnc3OC)C[C@@H]2C1 ZINC000299841924 257103911 /nfs/dbraw/zinc/10/39/11/257103911.db2.gz BQNJSYDHEWCXKJ-HOCLYGCPSA-N 2 2 305.422 1.490 1 0 DDAFLP COCC[N@H+]1CC[C@H]2C[NH+](Cc3cccnc3OC)C[C@@H]2C1 ZINC000299841924 257103912 /nfs/dbraw/zinc/10/39/12/257103912.db2.gz BQNJSYDHEWCXKJ-HOCLYGCPSA-N 2 2 305.422 1.490 1 0 DDAFLP COCC[NH+]1CC[C@H]2C[N@H+](Cc3cccnc3OC)C[C@@H]2C1 ZINC000299841924 257103913 /nfs/dbraw/zinc/10/39/13/257103913.db2.gz BQNJSYDHEWCXKJ-HOCLYGCPSA-N 2 2 305.422 1.490 1 0 DDAFLP COCC[NH+]1CC[C@H]2C[N@@H+](Cc3cccnc3OC)C[C@@H]2C1 ZINC000299841924 257103914 /nfs/dbraw/zinc/10/39/14/257103914.db2.gz BQNJSYDHEWCXKJ-HOCLYGCPSA-N 2 2 305.422 1.490 1 0 DDAFLP O=c1[nH]c2cc(C[NH2+]CC[NH+]3CCCC3)ccc2n2cccc12 ZINC000042989234 183326361 /nfs/dbraw/zinc/32/63/61/183326361.db2.gz XPSAWMZPZSEDQE-UHFFFAOYSA-N 2 2 310.401 1.966 1 0 DDAFLP