smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cc2cc3c(cc2nc1NCCCNC(=S)NCCC[NH+]1CCOCC1)OCO3 ZINC000020151323 555668225 /nfs/dbraw/zinc/66/82/25/555668225.db2.gz MFTGPJFEJYRETK-UHFFFAOYSA-N 1 1 456.572 1.824 40 30 JDEBMO CC[NH+]1CCN(C(=O)/C(C#N)=c2\s/c(=C\c3ccccc3)c(=O)n2-c2ccc(F)cc2)CC1 ZINC000032666010 556466648 /nfs/dbraw/zinc/46/66/48/556466648.db2.gz MTNVZUNQGOHGQO-RKXACLNXSA-N 1 1 462.550 1.705 40 30 JDEBMO N#Cc1cc2cc3c(cc2nc1N1CCCN(C(=S)NCCC[NH+]2CCOCC2)CC1)OCO3 ZINC000035311304 569680151 /nfs/dbraw/zinc/68/01/51/569680151.db2.gz TXLXCWXKQYADIG-UHFFFAOYSA-N 1 1 482.610 1.944 40 30 JDEBMO CC[NH+]1CCN(C(=O)/C(C#N)=c2\s/c(=C/c3ccccc3)c(=O)n2-c2ccc(F)cc2)CC1 ZINC000097993606 569748777 /nfs/dbraw/zinc/74/87/77/569748777.db2.gz MTNVZUNQGOHGQO-XONZCVNRSA-N 1 1 462.550 1.705 40 30 JDEBMO C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2cccc(OC(F)(F)F)c2)[N@@H+]1C ZINC000022923441 555976163 /nfs/dbraw/zinc/97/61/63/555976163.db2.gz BFNJXLDPBDNQGP-HQRMLTQVSA-N 1 1 452.477 1.488 40 30 biogenic,in-vitro JDEBMO CC[NH+]1CCN(C(=O)/C(C#N)=c2\s/c(=C/c3ccc(F)cc3)c(=O)n2-c2ccc(F)cc2)CC1 ZINC000097993597 569748819 /nfs/dbraw/zinc/74/88/19/569748819.db2.gz SDCJJYRZNYLPDS-HQTVGPENSA-N 1 1 480.540 1.844 40 30 JDEBMO CC[NH+]1CCN(C(=O)/C(C#N)=c2\s/c(=C\c3ccc(F)cc3)c(=O)n2-c2ccc(F)cc2)CC1 ZINC000032666007 556466750 /nfs/dbraw/zinc/46/67/50/556466750.db2.gz SDCJJYRZNYLPDS-DZLBOJMASA-N 1 1 480.540 1.844 40 30 JDEBMO