smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CC(C(=O)C(=O)NCCCNC(=O)C(=O)[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000025574724	556222235	/nfs/dbraw/zinc/22/22/35/556222235.db2.gz	RLXHAGQSCGFSBO-OALUTQOASA-N	0	3	485.327	2.669	40	30		JFEBHN
CC(=O)N1CCC(N2C[C@H]3C[C@@H](C2)Cn2c(=O)ccc(NC(=O)Nc4cccc(C#N)c4)c23)CC1	ZINC000008300441	554565950	/nfs/dbraw/zinc/56/59/50/554565950.db2.gz	UYEYBNMAVSABFU-VQTJNVASSA-N	0	3	474.565	2.794	40	30	biogenic,in-vitro	JFEBHN
N#CC(C(=O)C(=O)NCCCNC(=O)C(=O)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000025574730	556222254	/nfs/dbraw/zinc/22/22/54/556222254.db2.gz	RLXHAGQSCGFSBO-RTBURBONSA-N	0	3	485.327	2.669	40	30		JFEBHN
CC(C)(C)OC(=O)N1CCNCCN(OC(=O)C(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1	ZINC000012359203	518810411	/nfs/dbraw/zinc/81/04/11/518810411.db2.gz	HPGPRCORCGDUIY-UHFFFAOYSA-N	0	3	472.627	2.870	40	30		JFEBHN
C=CCn1c2nnc(SCC(=O)NC[C@@H](c3ccccc3)N(C)C)n2c2ccccc2c1=O	ZINC000032638422	556457417	/nfs/dbraw/zinc/45/74/17/556457417.db2.gz	UAHKHSOXLGOHED-FQEVSTJZSA-N	0	3	462.579	2.741	40	30		JFEBHN
COc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)Nc1ccc(C#N)cc1	ZINC000408602119	569969380	/nfs/dbraw/zinc/96/93/80/569969380.db2.gz	AOTRUOUXPAWFCS-WEVVVXLNSA-N	0	3	463.406	2.864	40	30		JFEBHN
C=CCn1c2nnc(SCC(=O)NC[C@H](c3ccccc3)N(C)C)n2c2ccccc2c1=O	ZINC000032638423	556457395	/nfs/dbraw/zinc/45/73/95/556457395.db2.gz	UAHKHSOXLGOHED-HXUWFJFHSA-N	0	3	462.579	2.741	40	30		JFEBHN
CN1CCC(N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(c3ccccc3)CC2)CC1	ZINC000059489992	569606022	/nfs/dbraw/zinc/60/60/22/569606022.db2.gz	BOXVETVYRDHKFR-UHFFFAOYSA-N	0	3	472.571	2.599	40	30		JFEBHN
CN1CCC(N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(Cc3ccccc3)CC2)CC1	ZINC000059489994	569606068	/nfs/dbraw/zinc/60/60/68/569606068.db2.gz	BOTFEWFQHJEKSO-UHFFFAOYSA-N	0	3	486.598	2.595	40	30		JFEBHN
CC1=C[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN(C)C	ZINC000030880293	291482788	/nfs/dbraw/zinc/48/27/88/291482788.db2.gz	NFMLSKNMPXPGEL-FUDKSRODSA-N	0	3	460.644	2.759	40	30	biogenic,in-vitro	JFEBHN