smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N3CC[NH+](Cc4ccc(C#N)cc4)CC3)CC2)c([N+](=O)[O-])c1 ZINC000514295066 1059186097 /nfs/dbraw/zinc/18/60/97/1059186097.db2.gz GDHGNTNEPKAONG-UHFFFAOYSA-N 1 2 568.700 3.058 20 30 KGEDLO CCOC(=O)c1sc2nc(CSCCC(=O)N3CC[NH+](Cc4ccc(C#N)cc4)CC3)[nH]c(=O)c2c1C ZINC000514296802 1059210362 /nfs/dbraw/zinc/21/03/62/1059210362.db2.gz QIFFONQLMAYVOV-UHFFFAOYSA-N 1 2 539.683 3.309 20 30 KGEDLO CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[C@H](C)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000514296856 1059211201 /nfs/dbraw/zinc/21/12/01/1059211201.db2.gz LHNFMWPYNXTHNW-IBGZPJMESA-N 1 2 518.083 3.387 20 30 KGEDLO CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000514296859 1059211392 /nfs/dbraw/zinc/21/13/92/1059211392.db2.gz LHNFMWPYNXTHNW-LJQANCHMSA-N 1 2 518.083 3.387 20 30 KGEDLO CSCC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000514379616 1059339233 /nfs/dbraw/zinc/33/92/33/1059339233.db2.gz BEUTTWAHSIPGGE-JOCHJYFZSA-N 1 2 551.532 3.065 20 30 KGEDLO CSCC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000514379617 1059339599 /nfs/dbraw/zinc/33/95/99/1059339599.db2.gz BEUTTWAHSIPGGE-QFIPXVFZSA-N 1 2 551.532 3.065 20 30 KGEDLO CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n1CCN1CCOCC1)[NH+](C)C ZINC000514388253 1059375683 /nfs/dbraw/zinc/37/56/83/1059375683.db2.gz MOJAWMHGXXVEJL-JXFKEZNVSA-N 1 2 506.076 3.267 20 30 KGEDLO CC[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n1CCN1CCOCC1)[NH+](C)C ZINC000514388254 1059375469 /nfs/dbraw/zinc/37/54/69/1059375469.db2.gz MOJAWMHGXXVEJL-OXJNMPFZSA-N 1 2 506.076 3.267 20 30 KGEDLO CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n1CCN1CCOCC1)[NH+](C)C ZINC000514388255 1059375617 /nfs/dbraw/zinc/37/56/17/1059375617.db2.gz MOJAWMHGXXVEJL-OXQOHEQNSA-N 1 2 506.076 3.267 20 30 KGEDLO CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n1CCN1CCOCC1)[NH+](C)C ZINC000514388256 1059376068 /nfs/dbraw/zinc/37/60/68/1059376068.db2.gz MOJAWMHGXXVEJL-UZLBHIALSA-N 1 2 506.076 3.267 20 30 KGEDLO CCCCn1c(CCC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000514390572 1059398908 /nfs/dbraw/zinc/39/89/08/1059398908.db2.gz PAKDWBUWLAGHCD-UHFFFAOYSA-N 1 2 536.702 3.235 20 30 KGEDLO N#CCc1ccc(OC[C@@H](O)C[NH+]2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1 ZINC000514393924 1059500398 /nfs/dbraw/zinc/50/03/98/1059500398.db2.gz BHEPZUYCDBKAOL-NRFANRHFSA-N 1 2 501.509 3.379 20 30 KGEDLO N#CCc1ccc(OC[C@H](O)C[NH+]2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1 ZINC000514393925 1059500432 /nfs/dbraw/zinc/50/04/32/1059500432.db2.gz BHEPZUYCDBKAOL-OAQYLSRUSA-N 1 2 501.509 3.379 20 30 KGEDLO CCOc1ccc(NC(=S)C(C(=O)C2=CCC(=NS(C)(=O)=O)C=C2)[n+]2cccc(CO)c2)cc1 ZINC000728556752 1059018210 /nfs/dbraw/zinc/01/82/10/1059018210.db2.gz XRQVYKYFRLMVOQ-UHFFFAOYSA-O 1 2 500.622 3.372 20 30 KGEDLO