smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCc1nc2nc(=O)c3ccc(-c4c(O)cc(C)oc4=O)nc3n2[n-]1	ZINC001547206403	1267666479	/nfs/dbraw/zinc/66/64/79/1267666479.db2.gz	WNMUOONITCYPTB-UHFFFAOYSA-N	-1	2	355.310	0.746	50	0		FCAALM
CC1(C)S[C@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)[O-])[NH2+][C@@H]1C(=O)[O-]	ZINC000013520637	487562516	/nfs/dbraw/zinc/56/25/16/487562516.db2.gz	HCYWNSXLUZRKJX-JHJVBQTASA-N	-1	2	352.412	0.693	50	0	world	FCAALM
CC1(C)S[C@H]([C@@H](NC(=O)COc2ccccc2)C(=O)[O-])[NH2+][C@@H]1C(=O)[O-]	ZINC000016983157	487595375	/nfs/dbraw/zinc/59/53/75/487595375.db2.gz	FJTUHYOOCYRLJI-JHJVBQTASA-N	-1	2	368.411	0.529	50	0		FCAALM
O=C([O-])c1ccc2c(c1)C(=O)N(c1nn3c(nc4c(c3=O)CCC4)[nH]1)C2=O	ZINC000021171462	487613487	/nfs/dbraw/zinc/61/34/87/487613487.db2.gz	SAEHBAKGTGZQBE-UHFFFAOYSA-N	-1	2	365.305	0.817	50	0		FCAALM
COc1cccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)c1	ZINC000004317131	204132847	/nfs/dbraw/zinc/13/28/47/204132847.db2.gz	YIPZVFQJDGAPAC-UHFFFAOYSA-N	-1	2	364.383	0.922	50	0		FCAALM
CCOC(=O)N1CCN(C(=O)COc2ccccc2[P@@](=O)([O-])O)CC1	ZINC000013656241	487565483	/nfs/dbraw/zinc/56/54/83/487565483.db2.gz	IYMZNRAYTHSENI-UHFFFAOYSA-N	-1	2	372.314	0.169	50	0		FCAALM
CCOC(=O)N1CCN(C(=O)COc2ccccc2[P@](=O)([O-])O)CC1	ZINC000013656241	487565486	/nfs/dbraw/zinc/56/54/86/487565486.db2.gz	IYMZNRAYTHSENI-UHFFFAOYSA-N	-1	2	372.314	0.169	50	0		FCAALM
Cn1ncc(NS(=O)(=O)c2cnn(CC(F)(F)F)c2)c1C(=O)[O-]	ZINC000547822025	490363813	/nfs/dbraw/zinc/36/38/13/490363813.db2.gz	QFDMMDHUQJIFKD-UHFFFAOYSA-N	-1	2	353.282	0.678	50	0		FCAALM
COc1ccc(NC(=O)C[N@H+]2CCC[C@@]3(C2)NC(=O)NC3=O)c(OC)c1	ZINC000170618054	488814196	/nfs/dbraw/zinc/81/41/96/488814196.db2.gz	OGHIYSDXGLAYBQ-KRWDZBQOSA-N	-1	2	362.386	0.316	50	0		FCAALM
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-]	ZINC000004576930	207029090	/nfs/dbraw/zinc/02/90/90/207029090.db2.gz	HCYWNSXLUZRKJX-RWMBFGLXSA-N	-1	2	352.412	0.693	50	0	world	FCAALM
O=c1cc(CN2C[C@H]3CC[C@@H]2C[N@H+](Cc2ccccn2)C3)nc2[nH]cnn21	ZINC000102821356	209243091	/nfs/dbraw/zinc/24/30/91/209243091.db2.gz	CAVROUMHSZRDJE-WMLDXEAASA-N	-1	2	365.441	0.909	50	0		FCAALM
CCOc1ccc(S(=O)(=O)Nc2cc(OC)n(C)n2)cc1C(=O)[O-]	ZINC000392222822	490148178	/nfs/dbraw/zinc/14/81/78/490148178.db2.gz	JFYIEYMVDZJJMW-UHFFFAOYSA-N	-1	2	355.372	1.326	50	0		FCAALM
COc1cc(NS(=O)(=O)c2ccc(C)c(OCC(=O)[O-])c2C)nn1C	ZINC000547822642	490363865	/nfs/dbraw/zinc/36/38/65/490363865.db2.gz	NCVJZCSTBPLGEI-UHFFFAOYSA-N	-1	2	369.399	1.310	50	0		FCAALM
Cn1nnc(NS(=O)(=O)c2ccc(Br)c(C(=O)[O-])c2)n1	ZINC000127097355	546557921	/nfs/dbraw/zinc/55/79/21/546557921.db2.gz	OSJNKIZHLPECNE-UHFFFAOYSA-N	-1	2	362.165	0.472	50	0		FCAALM
Cc1nc2[nH]c(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)nn2c(=O)c1C	ZINC000021171359	487614110	/nfs/dbraw/zinc/61/41/10/487614110.db2.gz	BZTRMWMYPQZXAI-UHFFFAOYSA-N	-1	2	353.294	0.946	50	0		FCAALM
COC(=O)Cn1ccc(NS(=O)(=O)c2ccc(CCC(=O)[O-])cc2)n1	ZINC000067899349	221302587	/nfs/dbraw/zinc/30/25/87/221302587.db2.gz	LEIMJBYTVRRTGA-UHFFFAOYSA-N	-1	2	367.383	0.874	50	0		FCAALM
Cc1nn2c(ncc(C(=O)N3Cc4ccccc4C[C@@H]3C(=O)[O-])c2=O)[nH]1	ZINC000217193573	527090018	/nfs/dbraw/zinc/09/00/18/527090018.db2.gz	BZTPFBGSMBOGQF-CYBMUJFWSA-N	-1	2	353.338	0.378	50	0		FCAALM
COc1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)cc1	ZINC000006381676	487495924	/nfs/dbraw/zinc/49/59/24/487495924.db2.gz	UBWHQURFVUIRPI-UHFFFAOYSA-N	-1	2	364.383	0.922	50	0		FCAALM
Cc1nn2c(ncc(C(=O)N3Cc4ccccc4C[C@H]3C(=O)[O-])c2=O)[nH]1	ZINC000217193580	527090309	/nfs/dbraw/zinc/09/03/09/527090309.db2.gz	BZTPFBGSMBOGQF-ZDUSSCGKSA-N	-1	2	353.338	0.378	50	0		FCAALM
CC1(C)S[C@H]([C@H](NC(=O)COc2ccccc2)C(=O)[O-])[NH2+][C@@H]1C(=O)[O-]	ZINC000065748380	221237417	/nfs/dbraw/zinc/23/74/17/221237417.db2.gz	FJTUHYOOCYRLJI-YNEHKIRRSA-N	-1	2	368.411	0.529	50	0	in-vitro	FCAALM
Cc1cc2nc(C[N@@H+]3CCCn4nc(CCC(=O)[O-])cc4C3)cc(=O)n2[n-]1	ZINC000102173004	488497574	/nfs/dbraw/zinc/49/75/74/488497574.db2.gz	MPEGXJURNQDAKS-UHFFFAOYSA-N	-1	2	370.413	0.951	50	0		FCAALM
COc1ccc(NC(=O)C[N@H+]2CCC[C@]3(C2)NC(=O)NC3=O)c(OC)c1	ZINC000170618053	488814216	/nfs/dbraw/zinc/81/42/16/488814216.db2.gz	OGHIYSDXGLAYBQ-QGZVFWFLSA-N	-1	2	362.386	0.316	50	0		FCAALM
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])[NH2+][C@@H]1C(=O)[O-]	ZINC000004576931	487480647	/nfs/dbraw/zinc/48/06/47/487480647.db2.gz	HCYWNSXLUZRKJX-YNEHKIRRSA-N	-1	2	352.412	0.693	50	0	world	FCAALM
Cc1cc2ncc(C(=O)NCc3c(C)ncc4c3CC[NH2+]C4)c(=O)n2[nH]1	ZINC000102113220	488497405	/nfs/dbraw/zinc/49/74/05/488497405.db2.gz	KKHVDLASXJCUOD-UHFFFAOYSA-N	-1	2	352.398	0.610	50	0		FCAALM
O=c1cc(C[N@H+]2CCc3[nH]nc(-c4ccc5c(c4)OCO5)c3C2)[nH]c(=O)[nH]1	ZINC000067919616	221304130	/nfs/dbraw/zinc/30/41/30/221304130.db2.gz	BZOONVKCZXXYNZ-UHFFFAOYSA-N	-1	2	367.365	0.740	50	0		FCAALM
O=C([O-])COCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000017076068	487595709	/nfs/dbraw/zinc/59/57/09/487595709.db2.gz	YKXOBTKBCDQZHW-UHFFFAOYSA-N	-1	2	371.396	0.984	50	0		FCAALM
CCOC(=O)N=c1[n-]nc(S(=O)(=O)CC(=O)N(C)C(C)C)s1	ZINC000058245250	212000523	/nfs/dbraw/zinc/00/05/23/212000523.db2.gz	OZHHBUNPJGSCBM-UHFFFAOYSA-N	-1	2	350.422	0.747	50	0		FCAALM
Cc1ccc(CN(C(=O)C[N@H+]2CCC[C@@]3(C2)NC(=O)NC3=O)C2CC2)o1	ZINC000170618052	488814244	/nfs/dbraw/zinc/81/42/44/488814244.db2.gz	XKGUSMFPCIGMFJ-SFHVURJKSA-N	-1	2	360.414	0.753	50	0		FCAALM
Cn1c2ccc(C(=O)[O-])cc2[nH+]c1N1CCC2(CC1)NC(=O)C[C@H]2C(=O)[O-]	ZINC000095380961	488483037	/nfs/dbraw/zinc/48/30/37/488483037.db2.gz	NYFGYNCTXRVXJU-NSHDSACASA-N	-1	2	372.381	0.831	50	0		FCAALM
Cn1ncc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1C(=O)[O-]	ZINC000095455633	488484232	/nfs/dbraw/zinc/48/42/32/488484232.db2.gz	VXNVNGADWQJYKM-UHFFFAOYSA-N	-1	2	359.385	0.323	50	0		FCAALM
COc1ccc(Cl)cc1NC(=O)C[N@H+]1CCC[C@]2(C1)NC(=O)NC2=O	ZINC000170618055	488814287	/nfs/dbraw/zinc/81/42/87/488814287.db2.gz	NDVDHBYCRYYSEH-MRXNPFEDSA-N	-1	2	366.805	0.961	50	0		FCAALM
CC1(C)S[C@H]([C@H](NC(=O)COc2ccccc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-]	ZINC000001621018	487470171	/nfs/dbraw/zinc/47/01/71/487470171.db2.gz	FJTUHYOOCYRLJI-RWMBFGLXSA-N	-1	2	368.411	0.529	50	0	in-vitro	FCAALM
CC1(C)S[C@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-]	ZINC000016951989	220198125	/nfs/dbraw/zinc/19/81/25/220198125.db2.gz	HCYWNSXLUZRKJX-FRRDWIJNSA-N	-1	2	352.412	0.693	50	0	world	FCAALM
COc1nn(C)cc1NS(=O)(=O)c1ccc(OC)c(CC(=O)[O-])c1	ZINC000473478564	250230845	/nfs/dbraw/zinc/23/08/45/250230845.db2.gz	LYGMGLLXTZRYJE-UHFFFAOYSA-N	-1	2	355.372	0.865	50	0		FCAALM
CC1(C)S[C@H]([C@@H](NC(=O)COc2ccccc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-]	ZINC000105093976	222365538	/nfs/dbraw/zinc/36/55/38/222365538.db2.gz	FJTUHYOOCYRLJI-FRRDWIJNSA-N	-1	2	368.411	0.529	50	0		FCAALM
Cn1c2ccc(C(=O)[O-])cc2[nH+]c1N1CCC2(CC1)NC(=O)C[C@@H]2C(=O)[O-]	ZINC000095380962	488482601	/nfs/dbraw/zinc/48/26/01/488482601.db2.gz	NYFGYNCTXRVXJU-LLVKDONJSA-N	-1	2	372.381	0.831	50	0		FCAALM
Cc1ccc(CN(C(=O)C[N@H+]2CCC[C@]3(C2)NC(=O)NC3=O)C2CC2)o1	ZINC000170618051	488814263	/nfs/dbraw/zinc/81/42/63/488814263.db2.gz	XKGUSMFPCIGMFJ-GOSISDBHSA-N	-1	2	360.414	0.753	50	0		FCAALM
COc1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc3c2CCC3)nn1C	ZINC000548150414	490430107	/nfs/dbraw/zinc/43/01/07/490430107.db2.gz	USNFMPKFJICKCC-UHFFFAOYSA-N	-1	2	351.384	1.416	50	0		FCAALM
COc1ccc(Cl)cc1NC(=O)C[N@H+]1CCC[C@@]2(C1)NC(=O)NC2=O	ZINC000170618056	488814425	/nfs/dbraw/zinc/81/44/25/488814425.db2.gz	NDVDHBYCRYYSEH-INIZCTEOSA-N	-1	2	366.805	0.961	50	0		FCAALM