smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(CCC[NH+]1CCOCC1)N1CCO[C@H](CO)C1 ZINC000408242922 545682634 /nfs/dbraw/zinc/68/26/34/545682634.db2.gz ZSJGSIFCRRTZFR-LBPRGKRZSA-N 1 2 308.400 -1.268 10 0 DAAELO COC(=O)[C@@](C)(O)C[NH+]1CCN(S(=O)(=O)N(C)C)CC1 ZINC000588956833 372885209 /nfs/dbraw/zinc/88/52/09/372885209.db2.gz LIJJTCBPXPDWLT-NSHDSACASA-N 1 2 309.388 -1.666 10 0 DAAELO C[N@@H+]1CCO[C@H]2CN(C(=O)NCCN3CCNC(=O)C3)C[C@H]21 ZINC000332863706 372922341 /nfs/dbraw/zinc/92/23/41/372922341.db2.gz CWNKXVACTDYFGK-NEPJUHHUSA-N 1 2 311.386 -1.857 10 0 DAAELO C[N@H+]1CCO[C@H]2CN(C(=O)NCCN3CCNC(=O)C3)C[C@H]21 ZINC000332863706 372922350 /nfs/dbraw/zinc/92/23/50/372922350.db2.gz CWNKXVACTDYFGK-NEPJUHHUSA-N 1 2 311.386 -1.857 10 0 DAAELO C[N@@H+]1CCO[C@H]2CN(C(=O)NCCN3CCNC(=O)C3)C[C@@H]21 ZINC000332863710 372922836 /nfs/dbraw/zinc/92/28/36/372922836.db2.gz CWNKXVACTDYFGK-RYUDHWBXSA-N 1 2 311.386 -1.857 10 0 DAAELO C[N@H+]1CCO[C@H]2CN(C(=O)NCCN3CCNC(=O)C3)C[C@@H]21 ZINC000332863710 372922840 /nfs/dbraw/zinc/92/28/40/372922840.db2.gz CWNKXVACTDYFGK-RYUDHWBXSA-N 1 2 311.386 -1.857 10 0 DAAELO O=c1ccc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3[nH+]c[nH]c(n1)c23 ZINC000038317085 372936845 /nfs/dbraw/zinc/93/68/45/372936845.db2.gz KVLIJPKSZFLEAM-FRJWGUMJSA-N 1 2 318.289 -1.116 10 0 DAAELO C[C@@H](CNC(=O)N1CCO[C@H](C(N)=O)C1)[NH+]1CCOCC1 ZINC000051684664 373069346 /nfs/dbraw/zinc/06/93/46/373069346.db2.gz DVAPJRZBLRWAQI-QWRGUYRKSA-N 1 2 300.359 -1.397 10 0 DAAELO CN1CCN(CC(=O)N2CC[C@@H]3OCC[N@H+](C)[C@@H]3C2)CC1=O ZINC000328911550 373252917 /nfs/dbraw/zinc/25/29/17/373252917.db2.gz GLKZYCBRIQVNFF-OLZOCXBDSA-N 1 2 310.398 -1.308 10 0 DAAELO CN1CCN(CC(=O)N2CC[C@@H]3OCC[N@@H+](C)[C@@H]3C2)CC1=O ZINC000328911550 373252921 /nfs/dbraw/zinc/25/29/21/373252921.db2.gz GLKZYCBRIQVNFF-OLZOCXBDSA-N 1 2 310.398 -1.308 10 0 DAAELO O=C(NCC[NH+]1CCN(c2ncccn2)CC1)[C@@H]1CNC(=O)C1 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CN(C)S(=O)(=O)CC(=O)N1CC[C@@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000408028391 263264121 /nfs/dbraw/zinc/26/41/21/263264121.db2.gz DBJOOAACGZYTKZ-MNOVXSKESA-N 1 2 305.400 -1.191 10 0 DAAELO CN(C)S(=O)(=O)CC(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000408028391 263264123 /nfs/dbraw/zinc/26/41/23/263264123.db2.gz DBJOOAACGZYTKZ-MNOVXSKESA-N 1 2 305.400 -1.191 10 0 DAAELO C[C@H]1CN(S(=O)(=O)N2CC[NH+](CCO)CC2)[C@@H](C)CO1 ZINC000408431413 263276709 /nfs/dbraw/zinc/27/67/09/263276709.db2.gz GUCWKQMUUIKXBD-RYUDHWBXSA-N 1 2 307.416 -1.050 10 0 DAAELO Cn1cnn(CCC(=O)N2CC[C@@H]3OCC[N@H+](C)[C@@H]3C2)c1=O ZINC000329178396 263297539 /nfs/dbraw/zinc/29/75/39/263297539.db2.gz NDXWYQSBDRPKAE-NEPJUHHUSA-N 1 2 309.370 -1.097 10 0 DAAELO Cn1cnn(CCC(=O)N2CC[C@@H]3OCC[N@@H+](C)[C@@H]3C2)c1=O ZINC000329178396 263297541 /nfs/dbraw/zinc/29/75/41/263297541.db2.gz NDXWYQSBDRPKAE-NEPJUHHUSA-N 1 2 309.370 -1.097 10 0 DAAELO O=S(=O)(C[C@H]1CCCO1)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000328871940 263297651 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