smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(NCCc1c[nH]c(=O)[nH]c1=O)[C@@H]1CC2(C[NH2+]1)CC[NH2+]CC2	ZINC000072144156	191052043	/nfs/dbraw/zinc/05/20/43/191052043.db2.gz	YAMCFMXMNMJMCE-NSHDSACASA-N	2	0	321.381	-1.546	10	0		DAAERP
[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O	ZINC000012650865	373246879	/nfs/dbraw/zinc/24/68/79/373246879.db2.gz	SYJXFKPQNSDJLI-MGXALKNZSA-N	4	0	322.362	-5.116	10	0		DAAERP
[NH3+][C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H]([NH3+])[C@@H]1O	ZINC000575232556	373268655	/nfs/dbraw/zinc/26/86/55/373268655.db2.gz	WPYNTQYMFOTKRF-WNQPNZQRSA-N	3	0	323.346	-5.082	10	0		DAAERP
[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@@H]2O)[C@@H]([NH3+])[C@@H](O)[C@@H]1O	ZINC000575232470	373269255	/nfs/dbraw/zinc/26/92/55/373269255.db2.gz	SYJXFKPQNSDJLI-VZGRRIPQSA-N	4	0	322.362	-5.116	10	0		DAAERP
[NH3+]C[C@@H]1O[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O)[C@@H]2O)[C@@H]([NH3+])[C@@H](O)[C@H]1O	ZINC000575338742	373280211	/nfs/dbraw/zinc/28/02/11/373280211.db2.gz	SYJXFKPQNSDJLI-CTBQYCJASA-N	4	0	322.362	-5.116	10	0		DAAERP
[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@H]([NH3+])C[C@@H]([NH3+])[C@@H](O)[C@@H]2O)[C@H]([NH3+])C[C@@H]1O	ZINC000077311601	295260721	/nfs/dbraw/zinc/26/07/21/295260721.db2.gz	QBWLTQZEVUXXSR-JJAPDWJYSA-N	4	0	306.363	-4.086	10	0	in-vitro	DAAERP
[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O	ZINC000077286901	295325224	/nfs/dbraw/zinc/32/52/24/295325224.db2.gz	WPYNTQYMFOTKRF-CKDZSETLSA-N	3	0	323.346	-5.082	10	0	in-vitro	DAAERP
[NH3+][C@@H]1C[C@H]([NH3+])[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]([NH3+])[C@H]2O)[C@@H](O)[C@H]1O	ZINC000616589255	373062847	/nfs/dbraw/zinc/06/28/47/373062847.db2.gz	WPYNTQYMFOTKRF-ISZACVFOSA-N	3	0	323.346	-5.082	10	0		DAAERP
C[NH2+][C@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]2O)OC[C@]1(C)O	ZINC000077293010	409335078	/nfs/dbraw/zinc/33/50/78/409335078.db2.gz	ONKJLIUSEXIAKL-UZRRMLOSSA-N	3	0	321.374	-3.792	10	0	in-vitro	DAAERP
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000005180992	574412467	/nfs/dbraw/zinc/41/24/67/574412467.db2.gz	NPBGTPKLVJEOBE-RKDXNWHRSA-N	2	0	302.379	-1.725	10	0	endogenous,in-vitro	DAAERP
O=C(NCCc1c[nH]c(=O)[nH]c1=O)[C@H]1CC2(C[NH2+]1)CC[NH2+]CC2	ZINC000072144157	191051179	/nfs/dbraw/zinc/05/11/79/191051179.db2.gz	YAMCFMXMNMJMCE-LLVKDONJSA-N	2	0	321.381	-1.546	10	0		DAAERP
[NH3+]CCNCC[NH2+]Cc1cccc(C[NH2+]CCNCC[NH3+])c1[O-]	ZINC000146084007	372871759	/nfs/dbraw/zinc/87/17/59/372871759.db2.gz	MIIDGYAJTKURFL-UHFFFAOYSA-N	3	0	324.473	-1.332	10	0		DAAERP
[NH3+]C[C@@H]1O[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@H]1O	ZINC000616589391	373062296	/nfs/dbraw/zinc/06/22/96/373062296.db2.gz	SYJXFKPQNSDJLI-VHHSBHRUSA-N	4	0	322.362	-5.116	10	0		DAAERP
C[NH2+][C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]2O)OC[C@]1(C)O	ZINC000575232208	373267588	/nfs/dbraw/zinc/26/75/88/373267588.db2.gz	ONKJLIUSEXIAKL-YEMZYGPLSA-N	3	0	321.374	-3.792	10	0		DAAERP
[NH3+][C@@H]1C[C@H]([NH3+])[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H]([NH3+])[C@@H]1O	ZINC000575232554	373268673	/nfs/dbraw/zinc/26/86/73/373268673.db2.gz	WPYNTQYMFOTKRF-KCJGMCPDSA-N	3	0	323.346	-5.082	10	0		DAAERP
C[NH2+][C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@@H]([NH3+])[C@@H](O)[C@@H]2O)OC[C@]1(C)O	ZINC000575232209	373268781	/nfs/dbraw/zinc/26/87/81/373268781.db2.gz	ONKJLIUSEXIAKL-ZLXGDNPQSA-N	3	0	321.374	-3.792	10	0		DAAERP
[NH3+]C[C@@H]1O[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O)[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@H]1O	ZINC000575338743	373279459	/nfs/dbraw/zinc/27/94/59/373279459.db2.gz	SYJXFKPQNSDJLI-RMRHMKLTSA-N	4	0	322.362	-5.116	10	0		DAAERP
[NH3+]C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O	ZINC000065748058	184378623	/nfs/dbraw/zinc/37/86/23/184378623.db2.gz	SYJXFKPQNSDJLI-QKWZBPQMSA-N	4	0	322.362	-5.116	10	0	in-vitro	DAAERP
[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@H]([NH3+])C[C@@H]([NH3+])[C@@H](O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O	ZINC000077311604	409335263	/nfs/dbraw/zinc/33/52/63/409335263.db2.gz	QBWLTQZEVUXXSR-GAHGHFPTSA-N	4	0	306.363	-4.086	10	0	in-vitro	DAAERP
[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O	ZINC000065748051	295260645	/nfs/dbraw/zinc/26/06/45/295260645.db2.gz	SYJXFKPQNSDJLI-STIOEIDDSA-N	4	0	322.362	-5.116	10	0	in-vitro	DAAERP
[NH3+][C@@H]1C[C@H]([NH3+])[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O	ZINC000077286907	295325105	/nfs/dbraw/zinc/32/51/05/295325105.db2.gz	WPYNTQYMFOTKRF-YPBDMZAUSA-N	3	0	323.346	-5.082	10	0	in-vitro	DAAERP
[NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000005426401	560201967	/nfs/dbraw/zinc/20/19/67/560201967.db2.gz	AWRLKTYNEGEURZ-JCLMPDJQSA-N	3	0	323.346	-5.082	10	0	in-vitro	DAAERP
C[NH2+][C@@H]1[C@H](O)[C@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O)[C@@H]2O)OC[C@@]1(C)O	ZINC000248055638	290816875	/nfs/dbraw/zinc/81/68/75/290816875.db2.gz	ONKJLIUSEXIAKL-VCGVAVKMSA-N	3	0	321.374	-3.792	10	0		DAAERP
CC[NH+](CC)CC(=O)N1CCN(C(=O)[C@@H]2C[C@@H](O)C[NH2+]2)CC1	ZINC000236840210	202033590	/nfs/dbraw/zinc/03/35/90/202033590.db2.gz	QPXDLHWJQIUGLW-OLZOCXBDSA-N	2	0	312.414	-1.278	10	0		DAAERP
[NH3+][C@@H]1C[C@H]([NH3+])[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]([NH3+])[C@H]2O)[C@H](O)[C@@H]1O	ZINC000616589261	373062379	/nfs/dbraw/zinc/06/23/79/373062379.db2.gz	WPYNTQYMFOTKRF-JQOCWGIZSA-N	3	0	323.346	-5.082	10	0		DAAERP
C[NH2+][C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@@H]([NH3+])[C@@H](O)[C@H]2O)OC[C@]1(C)O	ZINC000575232205	373267506	/nfs/dbraw/zinc/26/75/06/373267506.db2.gz	ONKJLIUSEXIAKL-SMXWXQBASA-N	3	0	321.374	-3.792	10	0		DAAERP
[NH3+][C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@@H]1O	ZINC000575232557	373267885	/nfs/dbraw/zinc/26/78/85/373267885.db2.gz	WPYNTQYMFOTKRF-WZCDSKPSSA-N	3	0	323.346	-5.082	10	0		DAAERP
[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@@H]2O)[C@@H]([NH3+])[C@H](O)[C@@H]1O	ZINC000575232472	373269477	/nfs/dbraw/zinc/26/94/77/373269477.db2.gz	SYJXFKPQNSDJLI-YEJFJVNHSA-N	4	0	322.362	-5.116	10	0		DAAERP
C[NH2+][C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@H]2O)OC[C@]1(C)O	ZINC000026329799	373293923	/nfs/dbraw/zinc/29/39/23/373293923.db2.gz	ONKJLIUSEXIAKL-WEURQOBLSA-N	3	0	321.374	-3.792	10	0		DAAERP
CCN1CCN(C(=O)[C@H](C)[N@@H+]2CCC[C@@](O)(C(N)=O)C2)CC1	ZINC000375500270	409646774	/nfs/dbraw/zinc/64/67/74/409646774.db2.gz	RXBMXYZVZRZHTG-WFASDCNBSA-N	2	0	312.414	-1.149	10	0		DAAERP
C[NH2+][C@@H]1[C@H](O)[C@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O)[C@H]2O)OC[C@]1(C)O	ZINC000248055637	277296475	/nfs/dbraw/zinc/29/64/75/277296475.db2.gz	ONKJLIUSEXIAKL-LVHKVXPISA-N	3	0	321.374	-3.792	10	0		DAAERP
[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@H]([NH3+])C[C@@H]([NH3+])[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O	ZINC000065748053	295260607	/nfs/dbraw/zinc/26/06/07/295260607.db2.gz	SYJXFKPQNSDJLI-FATHISJRSA-N	4	0	322.362	-5.116	10	0	in-vitro	DAAERP
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O	ZINC000004899890	181170306	/nfs/dbraw/zinc/17/03/06/181170306.db2.gz	VORFWIJIZLIOII-IUCAKERBSA-N	2	0	310.362	-2.487	10	0		DAAERP
CC[NH+](CC)CC(=O)N1CCN(C(=O)[C@@H]2C[C@H](O)C[NH2+]2)CC1	ZINC000236840242	202034331	/nfs/dbraw/zinc/03/43/31/202034331.db2.gz	QPXDLHWJQIUGLW-STQMWFEESA-N	2	0	312.414	-1.278	10	0		DAAERP
C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]2O)OC[C@]1(C)O	ZINC000034348435	372792574	/nfs/dbraw/zinc/79/25/74/372792574.db2.gz	ONKJLIUSEXIAKL-QUDADGMASA-N	3	0	321.374	-3.792	10	0	in-vitro	DAAERP
[NH3+][C@@H]1C[C@H]([NH3+])[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]([NH3+])[C@H]2O)[C@H](O)[C@H]1O	ZINC000616589263	373063793	/nfs/dbraw/zinc/06/37/93/373063793.db2.gz	WPYNTQYMFOTKRF-VIGUJGSMSA-N	3	0	323.346	-5.082	10	0		DAAERP
[NH3+]C[C@@H]1O[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H]([NH3+])[C@@H](O)[C@H]1O	ZINC000616589383	373064431	/nfs/dbraw/zinc/06/44/31/373064431.db2.gz	SYJXFKPQNSDJLI-URMPGQGASA-N	4	0	322.362	-5.116	10	0		DAAERP
[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O	ZINC000077286904	409333644	/nfs/dbraw/zinc/33/36/44/409333644.db2.gz	WPYNTQYMFOTKRF-TVYVVGCJSA-N	3	0	323.346	-5.082	10	0	in-vitro	DAAERP
CCN1CCN(C(=O)[C@H](C)[N@@H+]2CCC[C@](O)(C(N)=O)C2)CC1	ZINC000375500269	409650681	/nfs/dbraw/zinc/65/06/81/409650681.db2.gz	RXBMXYZVZRZHTG-SWLSCSKDSA-N	2	0	312.414	-1.149	10	0		DAAERP
[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O	ZINC000004095715	181072849	/nfs/dbraw/zinc/07/28/49/181072849.db2.gz	JGSMDVGTXBPWIM-HKEUSBCWSA-N	3	0	323.346	-5.082	10	0	in-vitro	DAAERP
CC[NH+](CC)CC(=O)N1CCN(C(=O)[C@H]2C[C@@H](O)C[NH2+]2)CC1	ZINC000236840727	202033504	/nfs/dbraw/zinc/03/35/04/202033504.db2.gz	QPXDLHWJQIUGLW-CHWSQXEVSA-N	2	0	312.414	-1.278	10	0		DAAERP
[NH3+][C@@H]1C[C@H]([NH3+])[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@@H]1O	ZINC000575232543	373268134	/nfs/dbraw/zinc/26/81/34/373268134.db2.gz	WPYNTQYMFOTKRF-GCNZYYSASA-N	3	0	323.346	-5.082	10	0		DAAERP
C[NH2+][C@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O)[C@@H]2O)OC[C@]1(C)O	ZINC000077293018	409333142	/nfs/dbraw/zinc/33/31/42/409333142.db2.gz	ONKJLIUSEXIAKL-KLHOFZARSA-N	3	0	321.374	-3.792	10	0	in-vitro	DAAERP
[NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])C[C@@H]1O	ZINC000039475281	295276663	/nfs/dbraw/zinc/27/66/63/295276663.db2.gz	QBWLTQZEVUXXSR-RROBTUQGSA-N	4	0	306.363	-4.086	10	0	in-vitro	DAAERP
[NH3+][C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O	ZINC000077286909	295325307	/nfs/dbraw/zinc/32/53/07/295325307.db2.gz	WPYNTQYMFOTKRF-OFOWUZKSSA-N	3	0	323.346	-5.082	10	0	in-vitro	DAAERP
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000005706883	574412562	/nfs/dbraw/zinc/41/25/62/574412562.db2.gz	JQFZHHSQMKZLRU-RKDXNWHRSA-N	2	0	302.379	-1.725	10	0	endogenous,in-man	DAAERP
C[C@@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)NCCCCCC[NH3+]	ZINC000029559982	372858467	/nfs/dbraw/zinc/85/84/67/372858467.db2.gz	RWOKVKHAKMWQPW-MNOVXSKESA-N	2	0	315.418	-1.281	10	0		DAAERP
[NH3+][C@@H]1C[C@H]([NH3+])[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]([NH3+])[C@H]2O)[C@@H](O)[C@@H]1O	ZINC000616589262	373063008	/nfs/dbraw/zinc/06/30/08/373063008.db2.gz	WPYNTQYMFOTKRF-KAHQJDIDSA-N	3	0	323.346	-5.082	10	0		DAAERP
[NH3+]C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O	ZINC000065748055	184378368	/nfs/dbraw/zinc/37/83/68/184378368.db2.gz	SYJXFKPQNSDJLI-UGKBKHMDSA-N	4	0	322.362	-5.116	10	0	in-vitro	DAAERP
CCN1CCN(C(=O)[C@@H](C)[N@@H+]2CCC[C@](O)(C(N)=O)C2)CC1	ZINC000375500268	409647830	/nfs/dbraw/zinc/64/78/30/409647830.db2.gz	RXBMXYZVZRZHTG-IUODEOHRSA-N	2	0	312.414	-1.149	10	0		DAAERP
O=C(NC[C@H](N1CC[NH2+]CC1)C(F)(F)F)[C@@H]1COCCN1	ZINC000262181381	263315192	/nfs/dbraw/zinc/31/51/92/263315192.db2.gz	ZDGDEERCSBAKTL-UWVGGRQHSA-N	2	0	310.320	-1.073	10	0		DAAERP