smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1)CN2	ZINC000001543800	562922734	/nfs/dbraw/zinc/92/27/34/562922734.db2.gz	GQCXGHHHNACOGE-SKDRFNHKSA-N	-2	1	449.489	0.678	20	0	in-vivo	ICADML
Nc1nc2c(c(=O)[nH]1)C[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1)CN2	ZINC000003806974	562938394	/nfs/dbraw/zinc/93/83/94/562938394.db2.gz	GQCXGHHHNACOGE-CABZTGNLSA-N	-2	1	449.489	0.678	20	0		ICADML
Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])o1)CN2	ZINC000003806981	562938364	/nfs/dbraw/zinc/93/83/64/562938364.db2.gz	XRFATXPLBQDDGE-SKDRFNHKSA-N	-2	1	433.421	0.210	20	0		ICADML
O=C([O-])CNC(=O)C[N-]S(=O)(=O)c1cc(Br)sc1Br	ZINC000035094998	1073436412	/nfs/dbraw/zinc/43/64/12/1073436412.db2.gz	IYTQHIYUUZAWTB-UHFFFAOYSA-N	-2	1	436.103	0.752	20	0		ICADML
Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)NC1(C(=O)[O-])Cc2ccccc2C1	ZINC000531742188	939258500	/nfs/dbraw/zinc/25/85/00/939258500.db2.gz	OQRMCMOGVNKLMQ-UHFFFAOYSA-N	-2	1	426.473	0.998	20	0		ICADML
CSc1nc(=O)[n-]c(C)c1C(=O)N1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1	ZINC001467267790	1068997758	/nfs/dbraw/zinc/99/77/58/1068997758.db2.gz	WRESHNPSIYTSDI-UHFFFAOYSA-N	-2	1	443.473	0.803	20	0		ICADML
CS(=O)(=O)NC1CN(C(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])C1	ZINC001470207554	1069290595	/nfs/dbraw/zinc/29/05/95/1069290595.db2.gz	FZNRQTVZJLPAAO-UHFFFAOYSA-N	-2	1	431.517	0.628	20	0		ICADML
C[C@@H]1C(=O)N(C)CN1C(=O)c1cccc([N-]S(=O)(=O)c2ccc3nnn([O-])c3c2)c1	ZINC001472593498	1069571458	/nfs/dbraw/zinc/57/14/58/1069571458.db2.gz	ARVHKLSETSDPGN-LLVKDONJSA-N	-2	1	430.446	0.730	20	0		ICADML
C[C@H]1C(=O)N(C)CN1C(=O)c1cccc([N-]S(=O)(=O)c2ccc3nnn([O-])c3c2)c1	ZINC001472593499	1069571628	/nfs/dbraw/zinc/57/16/28/1069571628.db2.gz	ARVHKLSETSDPGN-NSHDSACASA-N	-2	1	430.446	0.730	20	0		ICADML
CCc1[n-]n(Cc2ccccc2C)c(=O)c1CC[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001475269234	1069718426	/nfs/dbraw/zinc/71/84/26/1069718426.db2.gz	ZATUTVORCFQZLB-HNNXBMFYSA-N	-2	1	447.517	0.887	20	0		ICADML
CCc1[n-]n(Cc2ccccc2C)c(=O)c1CC[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001475269235	1069718325	/nfs/dbraw/zinc/71/83/25/1069718325.db2.gz	ZATUTVORCFQZLB-OAHLLOKOSA-N	-2	1	447.517	0.887	20	0		ICADML
CC(C)Cn1[n-]c(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])cc1=O	ZINC001556080358	1072929408	/nfs/dbraw/zinc/92/94/08/1072929408.db2.gz	BASNPCOBVXESMF-UHFFFAOYSA-N	-2	1	438.506	0.740	20	0		ICADML
O=C(c1ccc2n[n-]c(=S)n2c1)N1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1	ZINC001567789668	1071934633	/nfs/dbraw/zinc/93/46/33/1071934633.db2.gz	NYBHNQFBEUNKRP-UHFFFAOYSA-N	-2	1	438.457	0.609	20	0		ICADML
O=C(c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-])N1CC[C@H]2OCC(=O)N[C@@H]2C1	ZINC001570103117	1071995978	/nfs/dbraw/zinc/99/59/78/1071995978.db2.gz	FBGXUHFEUKCZJO-UKRRQHHQSA-N	-2	1	437.499	0.984	20	0		ICADML
Cc1[nH]c(=O)[n-]c(=S)c1C(=O)N1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1	ZINC001616886671	1073232453	/nfs/dbraw/zinc/23/24/53/1073232453.db2.gz	WBYVQVAQMXTNOQ-UHFFFAOYSA-N	-2	1	429.446	0.370	20	0		ICADML