smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO[C@@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C)[C@H]1O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000006021124	560204435	/nfs/dbraw/zinc/20/44/35/560204435.db2.gz	WVXCVWNSJUNIRQ-KGSIJETNSA-N	1	0	378.491	-1.229	1	0	in-vitro	GAAFRO
CO[C@@H](C)[C@@H](NC(=O)[C@@H]1CCC[N@@H+]1C)[C@H]1O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000006030217	560204408	/nfs/dbraw/zinc/20/44/08/560204408.db2.gz	WVXCVWNSJUNIRQ-GNJVNEQFSA-N	1	0	378.491	-1.229	1	0	in-vitro	GAAFRO
CO[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C)[C@H]1O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000006036928	560204678	/nfs/dbraw/zinc/20/46/78/560204678.db2.gz	WVXCVWNSJUNIRQ-NIGIQTOFSA-N	1	0	378.491	-1.229	1	0	in-vitro	GAAFRO
CO[C@H](C)[C@@H](NC(=O)[C@@H]1CCC[N@@H+]1C)[C@H]1O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000006037005	560204803	/nfs/dbraw/zinc/20/48/03/560204803.db2.gz	WVXCVWNSJUNIRQ-AYUZZZIASA-N	1	0	378.491	-1.229	1	0	in-vitro	GAAFRO
NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCNCC1=O)C(=O)c1nccs1	ZINC000012354884	204399935	/nfs/dbraw/zinc/39/99/35/204399935.db2.gz	CUDXSHIKWVJPHQ-SNVBAGLBSA-N	1	0	381.462	-1.494	1	0		GAAFRO
NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CNC(=O)C[NH3+])cc1Cl	ZINC000013800645	221289829	/nfs/dbraw/zinc/28/98/29/221289829.db2.gz	NRCMFZQPVYGEKN-UHFFFAOYSA-N	1	0	399.838	-2.352	1	0		GAAFRO
NS(=O)(=O)c1ccc(Nc2ccnc(NC(=O)CNC(=O)C[NH3+])n2)cc1	ZINC000013800665	207000155	/nfs/dbraw/zinc/00/01/55/207000155.db2.gz	UFGFJKICQJTKHJ-UHFFFAOYSA-N	1	0	379.402	-1.119	1	0		GAAFRO
Nc1ncnc2c1ncn2[C@@H]1O/C(=C/[C@H]([NH3+])CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@@H]1O	ZINC000014709554	209236203	/nfs/dbraw/zinc/23/62/03/209236203.db2.gz	YNKCTZQHSHSLNN-UUACZFCKSA-N	1	0	379.377	-1.938	1	0	in-vitro	GAAFRO
C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000016035841	210182905	/nfs/dbraw/zinc/18/29/05/210182905.db2.gz	JVTMTFMMMHAPCR-UBHSHLNASA-N	1	0	392.460	-1.106	1	0		GAAFRO
CC(C)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(=O)N1CC=C[C@@H]1C(N)=O	ZINC000026187632	207310502	/nfs/dbraw/zinc/31/05/02/207310502.db2.gz	UIZRJBPVTFXXKV-MELADBBJSA-N	1	0	379.461	-1.362	1	0		GAAFRO
CC(C)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(=O)N1CCC[C@@H]1C(N)=O	ZINC000026188427	207310224	/nfs/dbraw/zinc/31/02/24/207310224.db2.gz	OVYQMQODNFVEQN-MELADBBJSA-N	1	0	381.477	-1.138	1	0		GAAFRO
CC(C)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(=O)N1CSC[C@H]1C(N)=O	ZINC000026247522	210494477	/nfs/dbraw/zinc/49/44/77/210494477.db2.gz	NMZZYRWGNKBCAW-AVGNSLFASA-N	1	0	399.517	-1.228	1	0		GAAFRO
CC(C)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(=O)N1CC=C[C@H]1C(N)=O	ZINC000026250380	207312091	/nfs/dbraw/zinc/31/20/91/207312091.db2.gz	UIZRJBPVTFXXKV-IHRRRGAJSA-N	1	0	379.461	-1.362	1	0		GAAFRO
CC(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCCN(C(N)=[NH2+])[C@@H]3O)N2C1=O	ZINC000026288758	207311138	/nfs/dbraw/zinc/31/11/38/207311138.db2.gz	KKRSGCJSFZAGFA-SMSYFYOWSA-N	1	0	394.476	-1.173	1	0		GAAFRO
CS(=O)(=O)NCCS(=O)(=O)N[C@@H]1CC[C@@H]([C@H]([NH3+])C(=O)N2CCCC2)C1	ZINC000027982735	207333234	/nfs/dbraw/zinc/33/32/34/207333234.db2.gz	VVBQVWPKSMHESE-UPJWGTAASA-N	1	0	396.535	-1.427	1	0		GAAFRO
Nc1ncnc2c1ncn2[C@@H]1O/C(=C/[C@H]([NH3+])CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O	ZINC000033953962	209181827	/nfs/dbraw/zinc/18/18/27/209181827.db2.gz	YNKCTZQHSHSLNN-FQWZQXKPSA-N	1	0	379.377	-1.938	1	0	in-vitro	GAAFRO
CC(C)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(=O)N1CCS[C@H]1C(N)=O	ZINC000040440468	221925411	/nfs/dbraw/zinc/92/54/11/221925411.db2.gz	OSHUDCVLWZPWEU-PRXAMGSTSA-N	1	0	399.517	-1.228	1	0		GAAFRO
Nc1ncnc2c1ncn2[C@H]1O[C@H](C[C@@H]([NH3+])CC[C@@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O	ZINC000049016326	205125440	/nfs/dbraw/zinc/12/54/40/205125440.db2.gz	LMXOHSDXUQEUSF-DXRRNRRQSA-N	1	0	381.393	-2.063	1	0		GAAFRO
CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](C(N)=O)[C@@H](C)O	ZINC000049049663	205125935	/nfs/dbraw/zinc/12/59/35/205125935.db2.gz	CYECJCHCQBPTIK-OEIWMXHLSA-N	1	0	387.441	-3.390	1	0		GAAFRO
[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]	ZINC000084654039	205396903	/nfs/dbraw/zinc/39/69/03/205396903.db2.gz	RJMZKCMRTSJNMX-UWVGGRQHSA-N	1	0	389.325	-2.313	1	0		GAAFRO
[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-]	ZINC000084669037	222319994	/nfs/dbraw/zinc/31/99/94/222319994.db2.gz	RJMZKCMRTSJNMX-ZJUUUORDSA-N	1	0	389.325	-2.313	1	0		GAAFRO
NC(=O)OC[C@@H]1NC(=[NH2+])N2C[C@@H](OS(=O)(=O)[O-])C(O)(O)[C@]23NC(=[NH2+])N[C@H]13	ZINC000090586586	291092636	/nfs/dbraw/zinc/09/26/36/291092636.db2.gz	ARSXTTJGWGCRRR-AFCWFEKTSA-N	1	0	395.354	-4.844	1	0	endogenous,in-man	GAAFRO
CC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O	ZINC000095566218	208235060	/nfs/dbraw/zinc/23/50/60/208235060.db2.gz	NBEMUGODFOHIFQ-CVEARBPZSA-N	1	0	391.472	-1.051	1	0		GAAFRO
NC(=O)OC[C@@H]1NC(=[NH2+])N2C[C@H](OS(=O)(=O)[O-])C(O)(O)[C@@]23NC(=[NH2+])N[C@H]13	ZINC000238781561	291092607	/nfs/dbraw/zinc/09/26/07/291092607.db2.gz	ARSXTTJGWGCRRR-LUMVGBRKSA-N	1	0	395.354	-4.635	1	0	endogenous,in-man	GAAFRO
NC(=O)OC[C@@H]1NC(=[NH2+])N2C[C@H](OS(=O)(=O)[O-])C(O)(O)[C@]23NC(=[NH2+])N[C@H]13	ZINC000257380052	291092666	/nfs/dbraw/zinc/09/26/66/291092666.db2.gz	ARSXTTJGWGCRRR-GNCACROUSA-N	1	0	395.354	-4.635	1	0	endogenous,in-man	GAAFRO