smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN1CCC[C@H]1CN(C)C(=O)NCCN(C)S(=O)(=O)c1cccs1	ZINC000159812834	530546793	/nfs/dbraw/zinc/54/67/93/530546793.db2.gz	AYRYKPPTGHBMAR-AWEZNQCLSA-N	0	3	388.559	1.494	10	70		GDIEHN
O=C(NCC1CCN(CCO)CC1)c1ccc(I)cc1	ZINC000160718177	530554248	/nfs/dbraw/zinc/55/42/48/530554248.db2.gz	UXDMAVAQUAPUQO-UHFFFAOYSA-N	0	3	388.249	1.725	10	70		GDIEHN
CC(C)N1C[C@@H](C)[C@@H](NC(=O)CSCc2cc(=O)n3ccsc3n2)C1	ZINC000161408539	530559452	/nfs/dbraw/zinc/55/94/52/530559452.db2.gz	MSIQMBNDGBMRFG-OCCSQVGLSA-N	0	3	380.539	1.834	10	70		GDIEHN
CC(C)N1C[C@H](NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C1	ZINC000161236809	530558001	/nfs/dbraw/zinc/55/80/01/530558001.db2.gz	QEKWTJSHMSGROV-XEZPLFJOSA-N	0	3	387.933	1.852	10	70		GDIEHN
C[C@@H](O)CN1CCC(CN(C)S(=O)(=O)c2c(F)cc(F)cc2F)CC1	ZINC000161458057	530560165	/nfs/dbraw/zinc/56/01/65/530560165.db2.gz	KABPPKWYBXKMCQ-LLVKDONJSA-N	0	3	380.432	1.817	10	70		GDIEHN
Cc1cc(S(=O)(=O)N(C)CC2CCN(C[C@@H](C)O)CC2)cnc1Cl	ZINC000161435956	530560302	/nfs/dbraw/zinc/56/03/02/530560302.db2.gz	HDQDJWOFHFQELK-CYBMUJFWSA-N	0	3	375.922	1.757	10	70		GDIEHN
CC(C)[N@@H+]1C[C@@H](C)[C@@H](NC(=O)C[N-]S(=O)(=O)c2ccc(Cl)s2)C1	ZINC000161414686	530560451	/nfs/dbraw/zinc/56/04/51/530560451.db2.gz	XELIVKFBXKTQLE-MNOVXSKESA-N	0	3	379.935	1.525	10	70		GDIEHN
CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)C[N-]S(=O)(=O)c2ccc(Cl)s2)C1	ZINC000161414686	530560454	/nfs/dbraw/zinc/56/04/54/530560454.db2.gz	XELIVKFBXKTQLE-MNOVXSKESA-N	0	3	379.935	1.525	10	70		GDIEHN
CC(C)N1C[C@H](NC(=O)CSCc2cc(=O)n3ccsc3n2)[C@@H](C)C1	ZINC000161408669	530559283	/nfs/dbraw/zinc/55/92/83/530559283.db2.gz	MSIQMBNDGBMRFG-JSGCOSHPSA-N	0	3	380.539	1.834	10	70		GDIEHN
O=C(NCC1CCN(CCO)CC1)c1ccccc1I	ZINC000160696922	530553615	/nfs/dbraw/zinc/55/36/15/530553615.db2.gz	KWVLKBMRQYPKOV-UHFFFAOYSA-N	0	3	388.249	1.725	10	70		GDIEHN
Cc1cc(S(=O)(=O)N(C)CC2CCN(C[C@H](C)O)CC2)cnc1Cl	ZINC000161436088	530560568	/nfs/dbraw/zinc/56/05/68/530560568.db2.gz	HDQDJWOFHFQELK-ZDUSSCGKSA-N	0	3	375.922	1.757	10	70		GDIEHN
CC[NH+](CC)[C@@H](C)CNC(=O)NCC[N-]S(=O)(=O)c1ccc(Cl)s1	ZINC000159598850	530544594	/nfs/dbraw/zinc/54/45/94/530544594.db2.gz	YNJMRMNYCWJATB-NSHDSACASA-N	0	3	396.966	1.709	10	70		GDIEHN
O=C(NCC1CCN(CCO)CC1)c1csc(I)c1	ZINC000160679854	530554028	/nfs/dbraw/zinc/55/40/28/530554028.db2.gz	SFXBZRGADHPTDX-UHFFFAOYSA-N	0	3	394.278	1.787	10	70		GDIEHN
CC(C)CN1CCC[C@@H]1CNS(=O)(=O)c1ccc(CS(C)(=O)=O)cc1	ZINC000160268914	530550186	/nfs/dbraw/zinc/55/01/86/530550186.db2.gz	XWTIKGKMIHHALA-MRXNPFEDSA-N	0	3	388.555	1.630	10	70		GDIEHN
O=C(NCC1CCN(CCO)CC1)c1cccc(I)c1	ZINC000160718860	530554324	/nfs/dbraw/zinc/55/43/24/530554324.db2.gz	IXWXWHYRACUVLY-UHFFFAOYSA-N	0	3	388.249	1.725	10	70		GDIEHN
C[C@H](O)CN1CCC(CN(C)S(=O)(=O)c2c(F)cc(F)cc2F)CC1	ZINC000161457949	530560083	/nfs/dbraw/zinc/56/00/83/530560083.db2.gz	KABPPKWYBXKMCQ-NSHDSACASA-N	0	3	380.432	1.817	10	70		GDIEHN
CCN1CCC[C@@H]1CN(C)C(=O)NCCN(C)S(=O)(=O)c1cccs1	ZINC000159812696	530546509	/nfs/dbraw/zinc/54/65/09/530546509.db2.gz	AYRYKPPTGHBMAR-CQSZACIVSA-N	0	3	388.559	1.494	10	70		GDIEHN
CC(C)[N@H+]1C[C@H](NC(=O)C[N-]S(=O)(=O)c2ccc(Cl)s2)[C@@H](C)C1	ZINC000161414812	530560500	/nfs/dbraw/zinc/56/05/00/530560500.db2.gz	XELIVKFBXKTQLE-QWRGUYRKSA-N	0	3	379.935	1.525	10	70		GDIEHN
CC(C)[N@@H+]1C[C@H](NC(=O)C[N-]S(=O)(=O)c2ccc(Cl)s2)[C@@H](C)C1	ZINC000161414812	530560503	/nfs/dbraw/zinc/56/05/03/530560503.db2.gz	XELIVKFBXKTQLE-QWRGUYRKSA-N	0	3	379.935	1.525	10	70		GDIEHN
O=C(NCC1CCN(CCO)CC1)c1cc(Br)c2c(c1)OCCO2	ZINC000160532966	530553339	/nfs/dbraw/zinc/55/33/39/530553339.db2.gz	RLLYOEAAWVVAAP-UHFFFAOYSA-N	0	3	399.285	1.654	10	70		GDIEHN
CC(C)N1C[C@@H](C)[C@@H](NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)C1	ZINC000161236691	530558049	/nfs/dbraw/zinc/55/80/49/530558049.db2.gz	QEKWTJSHMSGROV-WWGRRREGSA-N	0	3	387.933	1.852	10	70		GDIEHN