smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc(N[C@@H]2CS(=O)(=O)C[C@H]2O)c2c([nH+]1)CC[NH2+]CC2 ZINC000072408900 191154368 /nfs/dbraw/zinc/15/43/68/191154368.db2.gz FBECULXUSAMZHT-NXEZZACHSA-N 2 2 313.383 -1.683 50 0 DAAALP O=C(CN1CC[NH2+]CC1=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1 ZINC000238082825 372867728 /nfs/dbraw/zinc/86/77/28/372867728.db2.gz YRBMWRQRYNHLJI-AWEZNQCLSA-N 2 2 324.425 -1.011 50 0 DAAALP COc1ccnc(N2CC[NH+](C[C@]3(O)C[NH2+]CCOC3)CC2)n1 ZINC000077455566 409333731 /nfs/dbraw/zinc/33/37/31/409333731.db2.gz MNZMDRGCPZSWDZ-OAHLLOKOSA-N 2 2 323.397 -1.042 50 0 DAAALP Cn1c(C[N@H+](C)CCO)nnc1C1CCN(C(=O)C[NH3+])CC1 ZINC000077300257 409335439 /nfs/dbraw/zinc/33/54/39/409335439.db2.gz ATELAKBVIZEQQA-UHFFFAOYSA-N 2 2 310.402 -1.096 50 0 DAAALP Cn1c(C[N@@H+](C)CCO)nnc1C1CCN(C(=O)C[NH3+])CC1 ZINC000077300257 409335445 /nfs/dbraw/zinc/33/54/45/409335445.db2.gz ATELAKBVIZEQQA-UHFFFAOYSA-N 2 2 310.402 -1.096 50 0 DAAALP O=C(CN1CC[NH2+]CC1=O)N1CCC[C@@H]1C[NH+]1CCOCC1 ZINC000238079873 257238140 /nfs/dbraw/zinc/23/81/40/257238140.db2.gz GNWQGQVNVUKJMS-CYBMUJFWSA-N 2 2 310.398 -1.259 50 0 DAAALP OCC[NH+]1CCOCCOCC[N@@H+](CCO)CCOCC1 ZINC000003895792 181053751 /nfs/dbraw/zinc/05/37/51/181053751.db2.gz QMZSCQQFTKVCSQ-UHFFFAOYSA-N 2 2 306.403 -1.362 50 0 DAAALP OCC[NH+]1CCOCCOCC[N@H+](CCO)CCOCC1 ZINC000003895792 181053752 /nfs/dbraw/zinc/05/37/52/181053752.db2.gz QMZSCQQFTKVCSQ-UHFFFAOYSA-N 2 2 306.403 -1.362 50 0 DAAALP COC[C@@H](O)C[NH+]1CCN(CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000072405324 285246608 /nfs/dbraw/zinc/24/66/08/285246608.db2.gz DQVQCLHEUIWJNT-AWEZNQCLSA-N 2 2 314.430 -1.615 50 0 DAAALP Cc1nc2c(c(=O)[nH]1)CC[N@H+](C[C@]1(O)C[NH2+]CCOC1)CC2 ZINC000077471504 409335609 /nfs/dbraw/zinc/33/56/09/409335609.db2.gz FGKVGKXNRSJKCZ-OAHLLOKOSA-N 2 2 308.382 -1.170 50 0 DAAALP Cc1nc2c(c(=O)[nH]1)CC[N@@H+](C[C@]1(O)C[NH2+]CCOC1)CC2 ZINC000077471504 409335615 /nfs/dbraw/zinc/33/56/15/409335615.db2.gz FGKVGKXNRSJKCZ-OAHLLOKOSA-N 2 2 308.382 -1.170 50 0 DAAALP Cn1ncc(N2CC[NH+](C[C@]3(O)C[NH2+]CCOC3)CC2)cc1=O ZINC000077452840 409333604 /nfs/dbraw/zinc/33/36/04/409333604.db2.gz UNBBYRWOFACDJH-OAHLLOKOSA-N 2 2 323.397 -1.747 50 0 DAAALP COc1ccnc(N2CC[NH+](C[C@@]3(O)C[NH2+]CCOC3)CC2)n1 ZINC000077455571 409334107 /nfs/dbraw/zinc/33/41/07/409334107.db2.gz MNZMDRGCPZSWDZ-HNNXBMFYSA-N 2 2 323.397 -1.042 50 0 DAAALP Cn1ncc(N2CC[NH+](C[C@@]3(O)C[NH2+]CCOC3)CC2)cc1=O ZINC000077452842 409335035 /nfs/dbraw/zinc/33/50/35/409335035.db2.gz UNBBYRWOFACDJH-HNNXBMFYSA-N 2 2 323.397 -1.747 50 0 DAAALP Cc1nc2c(c(=O)[nH]1)CC[N@H+](C[C@@]1(O)C[NH2+]CCOC1)CC2 ZINC000077471505 293399732 /nfs/dbraw/zinc/39/97/32/293399732.db2.gz FGKVGKXNRSJKCZ-HNNXBMFYSA-N 2 2 308.382 -1.170 50 0 DAAALP Cc1nc2c(c(=O)[nH]1)CC[N@@H+](C[C@@]1(O)C[NH2+]CCOC1)CC2 ZINC000077471505 293399736 /nfs/dbraw/zinc/39/97/36/293399736.db2.gz FGKVGKXNRSJKCZ-HNNXBMFYSA-N 2 2 308.382 -1.170 50 0 DAAALP O=C(CN1CC[NH2+]CC1=O)N1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC000238083161 295507140 /nfs/dbraw/zinc/50/71/40/295507140.db2.gz YRBMWRQRYNHLJI-CQSZACIVSA-N 2 2 324.425 -1.011 50 0 DAAALP C[NH+]1CCN(c2cc(N3CC[C@H](CO)[C@H](O)C3)[nH+]c(N)n2)CC1 ZINC000072162277 191064302 /nfs/dbraw/zinc/06/43/02/191064302.db2.gz XZBZHPBEHAUJFL-VXGBXAGGSA-N 2 2 322.413 -1.010 50 0 DAAALP C[NH+]1CCN(S(=O)(=O)N2CC[NH+](CCCO)CC2)CC1 ZINC000045944741 372855187 /nfs/dbraw/zinc/85/51/87/372855187.db2.gz XTFREASMGZCARC-UHFFFAOYSA-N 2 2 306.432 -1.521 50 0 DAAALP COC[C@H](O)C[NH+]1CCN(CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000072405325 277602140 /nfs/dbraw/zinc/60/21/40/277602140.db2.gz DQVQCLHEUIWJNT-CQSZACIVSA-N 2 2 314.430 -1.615 50 0 DAAALP CCNC(=O)CN1CCN(C(=O)[C@@H]([NH3+])Cc2c[nH+]c[nH]2)CC1 ZINC000091416946 193053366 /nfs/dbraw/zinc/05/33/66/193053366.db2.gz PNNHMJCGDOXDMG-LBPRGKRZSA-N 2 2 308.386 -1.440 50 0 DAAALP CC[NH+]1CCN(S(=O)(=O)N2C[C@H]([NH3+])C[C@H]2C(=O)NC)CC1 ZINC000067954581 372825803 /nfs/dbraw/zinc/82/58/03/372825803.db2.gz POYSJWGVXIYBAM-MNOVXSKESA-N 2 2 319.431 -1.984 50 0 DAAALP [NH3+][C@H]1C[NH2+][C@H](C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)C1 ZINC000067675282 372825047 /nfs/dbraw/zinc/82/50/47/372825047.db2.gz FEAJPQUKHDKJME-KGLIPLIRSA-N 2 2 323.441 -1.168 50 0 DAAALP CCNC(=O)C[N@@H+]1CCN(c2cc(C)[nH+]c(N)n2)C[C@H](O)C1 ZINC000097514248 372846381 /nfs/dbraw/zinc/84/63/81/372846381.db2.gz GMKMHPYWSLGFIL-LLVKDONJSA-N 2 2 308.386 -1.014 50 0 DAAALP CCNC(=O)C[N@H+]1CCN(c2cc(C)[nH+]c(N)n2)C[C@H](O)C1 ZINC000097514248 372846389 /nfs/dbraw/zinc/84/63/89/372846389.db2.gz GMKMHPYWSLGFIL-LLVKDONJSA-N 2 2 308.386 -1.014 50 0 DAAALP COCC(=O)N1C[C@H]2C[NH2+]C[C@@]2(C(=O)NCc2[nH]cc[nH+]2)C1 ZINC000065387932 184334027 /nfs/dbraw/zinc/33/40/27/184334027.db2.gz ZUJYDEHYEIXJTF-QMTHXVAHSA-N 2 2 307.354 -1.280 50 0 DAAALP O=C(CN1CC[NH2+]CC1=O)N1CCC[C@H]1C[NH+]1CCOCC1 ZINC000238080186 257237800 /nfs/dbraw/zinc/23/78/00/257237800.db2.gz GNWQGQVNVUKJMS-ZDUSSCGKSA-N 2 2 310.398 -1.259 50 0 DAAALP