smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1[nH+]c(N)c2cn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c3ncnc1c23	ZINC000005121105	181206012	/nfs/dbraw/zinc/20/60/12/181206012.db2.gz	HOGVTUZUJGHKPL-DUWABBFASA-N	1	0	320.309	-1.488	1	0		DAAFRO
C[NH2+]CCNC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000040406111	183062372	/nfs/dbraw/zinc/06/23/72/183062372.db2.gz	GQPCRBAVQDQAJU-QYVSTXNMSA-N	1	0	323.357	-2.163	1	0		DAAFRO
NC(=[NH2+])NCCC[C@@H](N)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	ZINC000230062862	574420292	/nfs/dbraw/zinc/42/02/92/574420292.db2.gz	NSSFBLAWOMFCOV-RNFRBKRXSA-N	1	0	302.335	-2.588	1	0	endogenous,in-vitro	DAAFRO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)[O-]	ZINC000033977439	571747948	/nfs/dbraw/zinc/74/79/48/571747948.db2.gz	OPINTGHFESTVAX-BQBZGAKWSA-N	1	0	302.335	-2.588	1	0	endogenous,in-vitro	DAAFRO
CSCC[C@H]([NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000050026982	574414934	/nfs/dbraw/zinc/41/49/34/574414934.db2.gz	UASDAHIAHBRZQV-JGVFFNPUSA-N	1	0	305.404	-1.101	1	0	endogenous,in-vitro	DAAFRO
CC(C)C[C@H](C[NH3+])CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O	ZINC000049113078	190677897	/nfs/dbraw/zinc/67/78/97/190677897.db2.gz	YNMVKBANMAUEMA-DPRAMHIHSA-N	1	0	320.386	-2.086	1	0		DAAFRO
N=C1NC(=[NH2+])NC(=N)[C@@H]2[C@H]1N=CN2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000195340716	201380579	/nfs/dbraw/zinc/38/05/79/201380579.db2.gz	IBEAYMSZGGCQOU-BYRBNFEVSA-N	1	0	311.302	-3.831	1	0		DAAFRO
C[C@@H]([NH3+])C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O	ZINC000040392939	183060516	/nfs/dbraw/zinc/06/05/16/183060516.db2.gz	DKJFJQMIIRUQNM-VGMNWLOBSA-N	1	0	313.358	-2.569	1	0		DAAFRO
C[C@]1(CO)O[C@H](n2cc(C(N)=[NH2+])c3c2nc[nH]c3=O)[C@H](O)[C@@H]1O	ZINC000049017242	183702449	/nfs/dbraw/zinc/70/24/49/183702449.db2.gz	XOBGWTHSCITRLB-BOOASOPXSA-N	1	0	323.309	-1.990	1	0		DAAFRO
C[NH2+]Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=S)[nH]c1=O	ZINC000003869317	560190355	/nfs/dbraw/zinc/19/03/55/560190355.db2.gz	HXVKEKIORVUWDR-ODHVRURNSA-N	1	0	303.340	-2.137	1	0	in-vitro	DAAFRO
CSCC[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000050026884	571765331	/nfs/dbraw/zinc/76/53/31/571765331.db2.gz	ROWCTNFEMKOIFQ-JGVFFNPUSA-N	1	0	305.404	-1.101	1	0	endogenous,in-vitro	DAAFRO
NC(=[NH2+])c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12	ZINC000004824312	181157100	/nfs/dbraw/zinc/15/71/00/181157100.db2.gz	CQVSGRBPWUXLOH-JTFADIMSSA-N	1	0	309.282	-2.380	1	0		DAAFRO
CC(C)C[C@H](C[NH3+])CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O	ZINC000049784249	183758857	/nfs/dbraw/zinc/75/88/57/183758857.db2.gz	YNMVKBANMAUEMA-NYUZBCECSA-N	1	0	320.386	-2.086	1	0		DAAFRO
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)[O-]	ZINC000033977440	571748539	/nfs/dbraw/zinc/74/85/39/571748539.db2.gz	OPINTGHFESTVAX-NKWVEPMBSA-N	1	0	302.335	-2.588	1	0	endogenous,in-vitro	DAAFRO
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000014855880	571726076	/nfs/dbraw/zinc/72/60/76/571726076.db2.gz	PMGDADKJMCOXHX-RQJHMYQMSA-N	1	0	302.335	-2.588	1	0	endogenous,in-man	DAAFRO
O[C@@H]1[C@@H](O)[C@H]2c3cc4c(cc3C[N@H+]3CC[C@@](O)([C@H]23)[C@H]1O)OCO4	ZINC000073169475	191287784	/nfs/dbraw/zinc/28/77/84/191287784.db2.gz	OQLSHVLYNQPINY-YUDUXTHKSA-N	1	0	321.329	-1.086	1	0		DAAFRO
Cn1[nH+]c(N)c2cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23	ZINC000005121104	181205542	/nfs/dbraw/zinc/20/55/42/181205542.db2.gz	HOGVTUZUJGHKPL-FCCZHNFCSA-N	1	0	320.309	-1.488	1	0		DAAFRO
NC(=[NH2+])N[C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CO	ZINC000013470208	181853463	/nfs/dbraw/zinc/85/34/63/181853463.db2.gz	KBXJTSXSIAEOJJ-QYYRPYCUSA-N	1	0	308.302	-2.489	1	0		DAAFRO
NC(=O)[C@H]1CS[C@@H]2CC[C@@H](NC(=O)[C@H]3CCC[NH2+]3)C(=O)N21	ZINC000026396161	182440006	/nfs/dbraw/zinc/44/00/06/182440006.db2.gz	CIQJMJMMYZSNJV-ZYUZMQFOSA-N	1	0	312.395	-1.228	1	0		DAAFRO
NC(=[NH2+])c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2nc[nH]c(=O)c12	ZINC000039004418	183013519	/nfs/dbraw/zinc/01/35/19/183013519.db2.gz	CQVSGRBPWUXLOH-GVYNHYCVSA-N	1	0	309.282	-2.380	1	0		DAAFRO
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCOC[NH3+])C(=O)NCC(=O)[O-]	ZINC000066075770	184387125	/nfs/dbraw/zinc/38/71/25/184387125.db2.gz	KBJKTAVMIXOPJZ-UWVGGRQHSA-N	1	0	318.374	-1.632	1	0		DAAFRO
[NH2+]=C1N[C@@H]2[C@H](COC(=O)NO)NC(=[NH2+])N3CCC(O)(O)[C@@]23N1	ZINC000206507430	560041539	/nfs/dbraw/zinc/04/15/39/560041539.db2.gz	AGUPJSLCNZPQMF-LBACSGLVSA-N	1	0	315.290	-3.832	1	0	endogenous,in-man	DAAFRO
CSCC[C@@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000050027701	571769156	/nfs/dbraw/zinc/76/91/56/571769156.db2.gz	UASDAHIAHBRZQV-SFYZADRCSA-N	1	0	305.404	-1.101	1	0	endogenous,in-man	DAAFRO
CSCC[C@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000050027444	574415036	/nfs/dbraw/zinc/41/50/36/574415036.db2.gz	ROWCTNFEMKOIFQ-SFYZADRCSA-N	1	0	305.404	-1.101	1	0	endogenous,in-man	DAAFRO
Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)n(C)c(=O)c21	ZINC000006072374	181310656	/nfs/dbraw/zinc/31/06/56/181310656.db2.gz	XLKMUFFEJLYWGD-IOSLPCCCSA-O	1	0	312.306	-3.247	1	0	endogenous,in-man	DAAFRO
NNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(NN)[nH+]1	ZINC000028470844	182524811	/nfs/dbraw/zinc/52/48/11/182524811.db2.gz	IMPLKSSTBODWDK-UHFFFAOYSA-N	1	0	311.331	-1.166	1	0		DAAFRO
Cc1nc2c(ncnc2N)n1[C@@H]1O[C@H](C[NH+](C)C)[C@@H](O)[C@H]1O	ZINC000040406101	183061999	/nfs/dbraw/zinc/06/19/99/183061999.db2.gz	BDRUNDKEQQVJJG-QYVSTXNMSA-N	1	0	308.342	-1.102	1	0	in-vivo	DAAFRO
C[NH2+]Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=S)[nH]c1=O	ZINC000003869318	560190384	/nfs/dbraw/zinc/19/03/84/560190384.db2.gz	HXVKEKIORVUWDR-PYHGXSLLSA-N	1	0	303.340	-2.137	1	0	in-vitro	DAAFRO
C[NH2+]Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O	ZINC000003869316	560190366	/nfs/dbraw/zinc/19/03/66/560190366.db2.gz	HXVKEKIORVUWDR-OKJYPTKPSA-N	1	0	303.340	-2.137	1	0	in-vitro	DAAFRO
NC(=[NH2+])NCCC[C@H](N)C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000013514831	571702808	/nfs/dbraw/zinc/70/28/08/571702808.db2.gz	NSSFBLAWOMFCOV-BQBZGAKWSA-N	1	0	302.335	-2.588	1	0	endogenous,in-man	DAAFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000050026900	574414900	/nfs/dbraw/zinc/41/49/00/574414900.db2.gz	BNODVYXZAAXSHW-DTWKUNHWSA-N	1	0	311.346	-1.888	1	0	endogenous,in-vitro	DAAFRO
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000050027481	574415030	/nfs/dbraw/zinc/41/50/30/574415030.db2.gz	BNODVYXZAAXSHW-RKDXNWHRSA-N	1	0	311.346	-1.888	1	0	endogenous,in-man	DAAFRO
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N[C@H](CCC(N)=O)C(=O)[O-]	ZINC000050027472	574415061	/nfs/dbraw/zinc/41/50/61/574415061.db2.gz	PMGDADKJMCOXHX-RNFRBKRXSA-N	1	0	302.335	-2.588	1	0	endogenous,in-vitro	DAAFRO
C[C@H](O)[C@H]1O[C@H](n2cc(C(N)=[NH2+])c3c2nc[nH]c3=O)[C@H](O)[C@@H]1O	ZINC000048999987	190677444	/nfs/dbraw/zinc/67/74/44/190677444.db2.gz	HDMOZNFHABFACL-YSPKSDBFSA-N	1	0	323.309	-1.991	1	0		DAAFRO
CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@@H]1C[C@H](NC(N)=[NH2+])[C@H]2CN21	ZINC000022863058	182338001	/nfs/dbraw/zinc/33/80/01/182338001.db2.gz	DGIHWRUPUISVIZ-NYWTXZBUSA-N	1	0	312.374	-2.153	1	0	in-vitro	DAAFRO
COC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH+]c(N)c12	ZINC000040943049	183149930	/nfs/dbraw/zinc/14/99/30/183149930.db2.gz	CEZTWGUUIVXSPB-WOUKDFQISA-N	1	0	324.293	-1.588	1	0		DAAFRO
O=c1ccn([C@@H]2O[C@H](C[NH+]3CCCCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000040977201	183154738	/nfs/dbraw/zinc/15/47/38/183154738.db2.gz	PJCAMYRNNJAIMT-OJAKKHQRSA-N	1	0	311.338	-1.358	1	0		DAAFRO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]([NH3+])CCC(N)=O)C(=O)[O-]	ZINC000033977437	571747656	/nfs/dbraw/zinc/74/76/56/571747656.db2.gz	OPINTGHFESTVAX-RQJHMYQMSA-N	1	0	302.335	-2.588	1	0	endogenous,in-man	DAAFRO
NC(=[NH2+])NCCC[C@@H](N)C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000095617686	574416983	/nfs/dbraw/zinc/41/69/83/574416983.db2.gz	NSSFBLAWOMFCOV-RQJHMYQMSA-N	1	0	302.335	-2.588	1	0	endogenous,in-man	DAAFRO
NC(=[NH2+])NCCC[C@H](N)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	ZINC000100770828	571813642	/nfs/dbraw/zinc/81/36/42/571813642.db2.gz	NSSFBLAWOMFCOV-NKWVEPMBSA-N	1	0	302.335	-2.588	1	0	endogenous,in-vitro	DAAFRO
NC(=O)c1c(CN[C@@H](c2c[nH]cn2)C2CC[NH2+]CC2)no[n+]1[O-]	ZINC000040394154	183061084	/nfs/dbraw/zinc/06/10/84/183061084.db2.gz	LJHQLIXTGDQEIG-LLVKDONJSA-N	1	0	321.341	-1.040	1	0		DAAFRO
CN(CC[NH3+])C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000040846947	183140993	/nfs/dbraw/zinc/14/09/93/183140993.db2.gz	GUESBIZXVMMZLD-QYVSTXNMSA-N	1	0	323.357	-2.082	1	0		DAAFRO
C[NH2+]Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O	ZINC000003869315	560190377	/nfs/dbraw/zinc/19/03/77/560190377.db2.gz	HXVKEKIORVUWDR-WHQQTDPMSA-N	1	0	303.340	-2.137	1	0	in-vitro	DAAFRO
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000050027451	571767584	/nfs/dbraw/zinc/76/75/84/571767584.db2.gz	BNODVYXZAAXSHW-BDAKNGLRSA-N	1	0	311.346	-1.888	1	0	endogenous,in-man	DAAFRO
CSCC[C@@H]([NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000050027721	574415113	/nfs/dbraw/zinc/41/51/13/574415113.db2.gz	UASDAHIAHBRZQV-HTQZYQBOSA-N	1	0	305.404	-1.101	1	0	endogenous,in-vitro	DAAFRO
C[NH+]1CCN(c2nc3c(ncnc3N)n2C[C@H](O)CO)CC1	ZINC000002124459	180910990	/nfs/dbraw/zinc/91/09/90/180910990.db2.gz	PRVAREZPBWTFDH-VIFPVBQESA-N	1	0	307.358	-1.487	1	0		DAAFRO
C[C@]1(CO)O[C@@H](n2cc(C(N)=[NH2+])c3c2nc[nH]c3=O)[C@H](O)[C@@H]1O	ZINC000038960966	183013230	/nfs/dbraw/zinc/01/32/30/183013230.db2.gz	XOBGWTHSCITRLB-PTYMLPSESA-N	1	0	323.309	-1.990	1	0		DAAFRO
NC(=O)c1c(CN[C@H](c2c[nH]cn2)C2CC[NH2+]CC2)no[n+]1[O-]	ZINC000040394156	183061031	/nfs/dbraw/zinc/06/10/31/183061031.db2.gz	LJHQLIXTGDQEIG-NSHDSACASA-N	1	0	321.341	-1.040	1	0		DAAFRO
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[NH3+])C(N)=O	ZINC000058591241	184124293	/nfs/dbraw/zinc/12/42/93/184124293.db2.gz	XNPRAVWGHMYKCS-QWRGUYRKSA-N	1	0	324.385	-1.588	1	0		DAAFRO
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])CCC(N)=O)C(=O)[O-]	ZINC000033977438	574414157	/nfs/dbraw/zinc/41/41/57/574414157.db2.gz	OPINTGHFESTVAX-RNFRBKRXSA-N	1	0	302.335	-2.588	1	0	endogenous,in-man	DAAFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@H](CCC(N)=O)C(=O)[O-]	ZINC000050026879	574414888	/nfs/dbraw/zinc/41/48/88/574414888.db2.gz	PMGDADKJMCOXHX-NKWVEPMBSA-N	1	0	302.335	-2.588	1	0	endogenous,in-vitro	DAAFRO
CSCC[C@@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000050027476	574415023	/nfs/dbraw/zinc/41/50/23/574415023.db2.gz	ROWCTNFEMKOIFQ-HTQZYQBOSA-N	1	0	305.404	-1.101	1	0	endogenous,in-man	DAAFRO