smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C=C/C[C@@H](C)[C@@H](O)[C@H](C(=O)C(=O)[C@@H]([NH2+]C)C(C)C)[NH+](C)C ZINC000077286308 406982825 /nfs/dbraw/zinc/98/28/25/406982825.db2.gz NEIFYFOCFQBPTE-GHSQFNHGSA-N 2 2 312.454 1.262 10 10 in-vitro DDCELP [NH3+]CC[NH2+]CCNc1cccc2c1C(=O)c1ccccc1C2=O ZINC000022442288 182321238 /nfs/dbraw/zinc/32/12/38/182321238.db2.gz SGQLFRJMNZRWGF-UHFFFAOYSA-N 2 2 309.369 1.422 10 10 DDCELP C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)C(=O)[C@@H]([NH2+]C)C(C)C)[NH+](C)C ZINC000077286307 406982933 /nfs/dbraw/zinc/98/29/33/406982933.db2.gz NEIFYFOCFQBPTE-BUWSWMSDSA-N 2 2 312.454 1.262 10 10 in-vitro DDCELP