smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc(=O)c2c([nH]1)NC[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1)C2	ZINC000001543800	562922732	/nfs/dbraw/zinc/92/27/32/562922732.db2.gz	GQCXGHHHNACOGE-SKDRFNHKSA-N	-2	0	449.489	0.678	20	0	in-vivo	ICADRL
Nc1nc(=O)c2c([nH]1)NC[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1)C2	ZINC000003806974	562938393	/nfs/dbraw/zinc/93/83/93/562938393.db2.gz	GQCXGHHHNACOGE-CABZTGNLSA-N	-2	0	449.489	0.678	20	0		ICADRL
Nc1nc(=O)c2c([nH]1)NC[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])o1)C2	ZINC000003806981	562938363	/nfs/dbraw/zinc/93/83/63/562938363.db2.gz	XRFATXPLBQDDGE-SKDRFNHKSA-N	-2	0	433.421	0.210	20	0		ICADRL
O=C([N-][C@@H]1CCO[C@H]1C1CCN(C(=O)c2c[n-]n3c2nccc3=O)CC1)C(F)(F)F	ZINC001468008103	1069061250	/nfs/dbraw/zinc/06/12/50/1069061250.db2.gz	KOWOAZCTIFXWCK-OCCSQVGLSA-N	-2	0	427.383	0.711	20	0		ICADRL
CC(C)(C)OC(=O)[C@@H]1[C@@H](NC(=O)C(F)(F)F)CCCN1C(=O)CCCc1nnn[n-]1	ZINC001469922602	1069262918	/nfs/dbraw/zinc/26/29/18/1069262918.db2.gz	QPWSMXVSLXCCKQ-GWCFXTLKSA-N	-2	0	434.419	0.902	20	0		ICADRL
CC(C)(C)OC(=O)[C@H]1[C@@H](NC(=O)C(F)(F)F)CCCN1C(=O)CCCc1nnn[n-]1	ZINC001469922603	1069262713	/nfs/dbraw/zinc/26/27/13/1069262713.db2.gz	QPWSMXVSLXCCKQ-GXFFZTMASA-N	-2	0	434.419	0.902	20	0		ICADRL
CC(=O)Nc1ccc([N-]S(C)(=O)=O)c(C(=O)N2CC(C[N-]C(=O)C(F)(F)F)C2)c1	ZINC001471427729	1069435897	/nfs/dbraw/zinc/43/58/97/1069435897.db2.gz	NRRCDRDYTUUMAJ-UHFFFAOYSA-N	-2	0	436.412	0.767	20	0		ICADRL
O=C(Cn1[n-]cc2c(=O)ncnc1-2)N1CCC([C@@H]2OCC[C@H]2[N-]C(=O)C(F)(F)F)CC1	ZINC001521351791	1071195576	/nfs/dbraw/zinc/19/55/76/1071195576.db2.gz	PGBGQFIDRXAMMT-OCCSQVGLSA-N	-2	0	442.398	0.146	20	0		ICADRL
O=C(Cn1[n-]cc2c(=O)ncnc1-2)N1C[C@H]([N-]C(=O)C(F)(F)F)CC[C@H]1C(F)(F)F	ZINC001526764132	1071287288	/nfs/dbraw/zinc/28/72/88/1071287288.db2.gz	STMXWWATYCQYQR-APPZFPTMSA-N	-2	0	440.304	0.672	20	0		ICADRL
Cn1[n-]c(Br)c2c(=NCCNS(=O)(=O)c3ccccc3[O-])ncnc1-2	ZINC001561230208	1073316342	/nfs/dbraw/zinc/31/63/42/1073316342.db2.gz	DAMDDFBJOOGBIK-UHFFFAOYSA-N	-2	0	427.284	0.595	20	0		ICADRL
CC(C)([N-]C(=O)C(F)(F)F)C(=O)N1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1	ZINC001567787360	1071934172	/nfs/dbraw/zinc/93/41/72/1071934172.db2.gz	DVHQBUFCSLSILT-UHFFFAOYSA-N	-2	0	442.382	0.421	20	0		ICADRL
C[C@]1([N-]C(=O)C(F)(F)F)CCN(C(=O)C[N-]S(=O)(=O)c2c(F)cccc2F)C1	ZINC001587854286	1072292458	/nfs/dbraw/zinc/29/24/58/1072292458.db2.gz	PVGJYUIDVRKNCF-AWEZNQCLSA-N	-2	0	429.367	0.913	20	0		ICADRL
C[C@@]1([N-]C(=O)C(F)(F)F)CCN(C(=O)C[N-]S(=O)(=O)c2c(F)cccc2F)C1	ZINC001587854287	1072292691	/nfs/dbraw/zinc/29/26/91/1072292691.db2.gz	PVGJYUIDVRKNCF-CQSZACIVSA-N	-2	0	429.367	0.913	20	0		ICADRL
O=C(c1n[n-]c2ccccc2c1=O)N1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1	ZINC001616880167	1073231785	/nfs/dbraw/zinc/23/17/85/1073231785.db2.gz	YEBCCPJBZCXYHV-UHFFFAOYSA-N	-2	0	433.412	0.926	20	0		ICADRL