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(C[NH+]1CCCC1)N1CCN(C(=O)[C@@H]2COCC[NH2+]2)CC1	ZINC000238100010	372869683	/nfs/dbraw/zinc/86/96/83/372869683.db2.gz	VITSBRKHNMPYOS-ZDUSSCGKSA-N	2	1	310.398	-1.259	10	0		DAAEMP
N[C@@H]1C[C@@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+]	ZINC000012650865	373246892	/nfs/dbraw/zinc/24/68/92/373246892.db2.gz	SYJXFKPQNSDJLI-MGXALKNZSA-N	3	1	322.362	-5.116	10	0		DAAEMP
N[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	373268662	/nfs/dbraw/zinc/26/86/62/373268662.db2.gz	WPYNTQYMFOTKRF-WNQPNZQRSA-N	2	1	323.346	-5.082	10	0		DAAEMP
N[C@@H]1C[C@@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@@H]1[NH3+]	ZINC000575232470	373269261	/nfs/dbraw/zinc/26/92/61/373269261.db2.gz	SYJXFKPQNSDJLI-VZGRRIPQSA-N	3	1	322.362	-5.116	10	0		DAAEMP
N[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](C[NH3+])[C@H](O)[C@H](O)[C@@H]1[NH3+]	ZINC000575338742	373280218	/nfs/dbraw/zinc/28/02/18/373280218.db2.gz	SYJXFKPQNSDJLI-CTBQYCJASA-N	3	1	322.362	-5.116	10	0		DAAEMP
N[C@@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)C[C@H]1[NH3+]	ZINC000077311601	295260723	/nfs/dbraw/zinc/26/07/23/295260723.db2.gz	QBWLTQZEVUXXSR-JJAPDWJYSA-N	3	1	306.363	-4.086	10	0	in-vitro	DAAEMP
N[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	295325227	/nfs/dbraw/zinc/32/52/27/295325227.db2.gz	WPYNTQYMFOTKRF-CKDZSETLSA-N	2	1	323.346	-5.082	10	0	in-vitro	DAAEMP
CC[NH+](CC)CC(=O)N1CCN(C(=O)[C@H]2COCC[NH2+]2)CC1	ZINC000236840693	202034673	/nfs/dbraw/zinc/03/46/73/202034673.db2.gz	MSKGMWVRPXKBHP-CYBMUJFWSA-N	2	1	312.414	-1.013	10	0		DAAEMP
N[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	ZINC000616589255	373062854	/nfs/dbraw/zinc/06/28/54/373062854.db2.gz	WPYNTQYMFOTKRF-ISZACVFOSA-N	2	1	323.346	-5.082	10	0		DAAEMP
C[NH2+][C@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](N)C[C@H]([NH3+])[C@@H](O)[C@@H]2O)OC[C@]1(C)O	ZINC000077293010	409335084	/nfs/dbraw/zinc/33/50/84/409335084.db2.gz	ONKJLIUSEXIAKL-UZRRMLOSSA-N	2	1	321.374	-3.792	10	0	in-vitro	DAAEMP
[NH3+]CCNCC[NH2+]Cc1cccc(C[NH2+]CCNCC[NH3+])c1O	ZINC000146084007	372871779	/nfs/dbraw/zinc/87/17/79/372871779.db2.gz	MIIDGYAJTKURFL-UHFFFAOYSA-N	4	1	324.473	-1.332	10	0		DAAEMP
N[C@@H]1C[C@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C[NH3+])[C@H](O)[C@H](O)[C@H]1[NH3+]	ZINC000616589391	373062312	/nfs/dbraw/zinc/06/23/12/373062312.db2.gz	SYJXFKPQNSDJLI-VHHSBHRUSA-N	3	1	322.362	-5.116	10	0		DAAEMP
CN1CCN(C(=O)C[N@H+]2CCC[C@](O)(Cn3ccnn3)C2)CC1	ZINC000328928420	373251874	/nfs/dbraw/zinc/25/18/74/373251874.db2.gz	GNFKSUYBHCRGRP-OAHLLOKOSA-N	2	1	322.413	-1.121	10	0		DAAEMP
CN1CCN(C(=O)CN2CCC[C@](O)(Cn3ccnn3)C2)CC1	ZINC000328928420	373251881	/nfs/dbraw/zinc/25/18/81/373251881.db2.gz	GNFKSUYBHCRGRP-OAHLLOKOSA-N	2	1	322.413	-1.121	10	0		DAAEMP
C[NH2+][C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H]([NH3+])[C@@H](O)[C@@H]2O)OC[C@]1(C)O	ZINC000575232208	373267597	/nfs/dbraw/zinc/26/75/97/373267597.db2.gz	ONKJLIUSEXIAKL-YEMZYGPLSA-N	2	1	321.374	-3.792	10	0		DAAEMP
N[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	373268683	/nfs/dbraw/zinc/26/86/83/373268683.db2.gz	WPYNTQYMFOTKRF-KCJGMCPDSA-N	2	1	323.346	-5.082	10	0		DAAEMP
C[NH2+][C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H](N)C[C@@H]([NH3+])[C@@H](O)[C@@H]2O)OC[C@]1(C)O	ZINC000575232209	373268789	/nfs/dbraw/zinc/26/87/89/373268789.db2.gz	ONKJLIUSEXIAKL-ZLXGDNPQSA-N	2	1	321.374	-3.792	10	0		DAAEMP
N[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](C[NH3+])[C@H](O)[C@H](O)[C@H]1[NH3+]	ZINC000575338743	373279480	/nfs/dbraw/zinc/27/94/80/373279480.db2.gz	SYJXFKPQNSDJLI-RMRHMKLTSA-N	3	1	322.362	-5.116	10	0		DAAEMP
N[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+]	ZINC000065748058	184378624	/nfs/dbraw/zinc/37/86/24/184378624.db2.gz	SYJXFKPQNSDJLI-QKWZBPQMSA-N	3	1	322.362	-5.116	10	0	in-vitro	DAAEMP
N[C@@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)C[C@H]1[NH3+]	ZINC000077311604	409335272	/nfs/dbraw/zinc/33/52/72/409335272.db2.gz	QBWLTQZEVUXXSR-GAHGHFPTSA-N	3	1	306.363	-4.086	10	0	in-vitro	DAAEMP
N[C@@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+]	ZINC000065748051	295260647	/nfs/dbraw/zinc/26/06/47/295260647.db2.gz	SYJXFKPQNSDJLI-STIOEIDDSA-N	3	1	322.362	-5.116	10	0	in-vitro	DAAEMP
N[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	295325109	/nfs/dbraw/zinc/32/51/09/295325109.db2.gz	WPYNTQYMFOTKRF-YPBDMZAUSA-N	2	1	323.346	-5.082	10	0	in-vitro	DAAEMP
N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1O	ZINC000005426401	560201968	/nfs/dbraw/zinc/20/19/68/560201968.db2.gz	AWRLKTYNEGEURZ-JCLMPDJQSA-N	2	1	323.346	-5.082	10	0	in-vitro	DAAEMP
C[NH2+][C@@H]1[C@H](O)[C@H](O[C@@H]2[C@H](N)C[C@H]([NH3+])[C@H](O)[C@@H]2O)OC[C@@]1(C)O	ZINC000248055638	290816879	/nfs/dbraw/zinc/81/68/79/290816879.db2.gz	ONKJLIUSEXIAKL-VCGVAVKMSA-N	2	1	321.374	-3.792	10	0		DAAEMP
N[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	ZINC000616589261	373062396	/nfs/dbraw/zinc/06/23/96/373062396.db2.gz	WPYNTQYMFOTKRF-JQOCWGIZSA-N	2	1	323.346	-5.082	10	0		DAAEMP
C[NH2+][C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H](N)C[C@@H]([NH3+])[C@@H](O)[C@H]2O)OC[C@]1(C)O	ZINC000575232205	373267515	/nfs/dbraw/zinc/26/75/15/373267515.db2.gz	ONKJLIUSEXIAKL-SMXWXQBASA-N	2	1	321.374	-3.792	10	0		DAAEMP
N[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	373267914	/nfs/dbraw/zinc/26/79/14/373267914.db2.gz	WPYNTQYMFOTKRF-WZCDSKPSSA-N	2	1	323.346	-5.082	10	0		DAAEMP
N[C@@H]1C[C@@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@@H](O)[C@@H]1[NH3+]	ZINC000575232472	373269484	/nfs/dbraw/zinc/26/94/84/373269484.db2.gz	SYJXFKPQNSDJLI-YEJFJVNHSA-N	3	1	322.362	-5.116	10	0		DAAEMP
C[NH2+][C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H]([NH3+])[C@@H](O)[C@H]2O)OC[C@]1(C)O	ZINC000026329799	373293948	/nfs/dbraw/zinc/29/39/48/373293948.db2.gz	ONKJLIUSEXIAKL-WEURQOBLSA-N	2	1	321.374	-3.792	10	0		DAAEMP
O=C(NC[C@@H](N1CC[NH2+]CC1)C(F)(F)F)[C@@H]1COCC[NH2+]1	ZINC000262181384	373334095	/nfs/dbraw/zinc/33/40/95/373334095.db2.gz	ZDGDEERCSBAKTL-VHSXEESVSA-N	2	1	310.320	-1.073	10	0		DAAEMP
C[NH2+][C@@H]1[C@H](O)[C@H](O[C@@H]2[C@H](N)C[C@H]([NH3+])[C@H](O)[C@H]2O)OC[C@]1(C)O	ZINC000248055637	277296478	/nfs/dbraw/zinc/29/64/78/277296478.db2.gz	ONKJLIUSEXIAKL-LVHKVXPISA-N	2	1	321.374	-3.792	10	0		DAAEMP
N[C@@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+]	ZINC000065748053	295260609	/nfs/dbraw/zinc/26/06/09/295260609.db2.gz	SYJXFKPQNSDJLI-FATHISJRSA-N	3	1	322.362	-5.116	10	0	in-vitro	DAAEMP
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O	ZINC000004899890	181170308	/nfs/dbraw/zinc/17/03/08/181170308.db2.gz	VORFWIJIZLIOII-IUCAKERBSA-N	2	1	310.362	-2.487	10	0		DAAEMP
C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H]([NH3+])[C@@H](O)[C@@H]2O)OC[C@]1(C)O	ZINC000034348435	372792585	/nfs/dbraw/zinc/79/25/85/372792585.db2.gz	ONKJLIUSEXIAKL-QUDADGMASA-N	2	1	321.374	-3.792	10	0	in-vitro	DAAEMP
N[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	ZINC000616589263	373063801	/nfs/dbraw/zinc/06/38/01/373063801.db2.gz	WPYNTQYMFOTKRF-VIGUJGSMSA-N	2	1	323.346	-5.082	10	0		DAAEMP
N[C@@H]1C[C@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C[NH3+])[C@H](O)[C@H](O)[C@@H]1[NH3+]	ZINC000616589383	373064446	/nfs/dbraw/zinc/06/44/46/373064446.db2.gz	SYJXFKPQNSDJLI-URMPGQGASA-N	3	1	322.362	-5.116	10	0		DAAEMP
O=C(NC[C@@H](N1CC[NH2+]CC1)C(F)(F)F)[C@H]1COCC[NH2+]1	ZINC000262181377	373333462	/nfs/dbraw/zinc/33/34/62/373333462.db2.gz	ZDGDEERCSBAKTL-NXEZZACHSA-N	2	1	310.320	-1.073	10	0		DAAEMP
O=C(NC[C@H](N1CC[NH2+]CC1)C(F)(F)F)[C@H]1COCC[NH2+]1	ZINC000262181387	373334860	/nfs/dbraw/zinc/33/48/60/373334860.db2.gz	ZDGDEERCSBAKTL-ZJUUUORDSA-N	2	1	310.320	-1.073	10	0		DAAEMP
N[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	409333657	/nfs/dbraw/zinc/33/36/57/409333657.db2.gz	WPYNTQYMFOTKRF-TVYVVGCJSA-N	2	1	323.346	-5.082	10	0	in-vitro	DAAEMP
N[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](O)[C@H]1[NH3+]	ZINC000004095715	181072851	/nfs/dbraw/zinc/07/28/51/181072851.db2.gz	JGSMDVGTXBPWIM-HKEUSBCWSA-N	2	1	323.346	-5.082	10	0	in-vitro	DAAEMP
CC[NH+](CC)CC(=O)N1CCN(C(=O)[C@@H]2COCC[NH2+]2)CC1	ZINC000236840169	202034529	/nfs/dbraw/zinc/03/45/29/202034529.db2.gz	MSKGMWVRPXKBHP-ZDUSSCGKSA-N	2	1	312.414	-1.013	10	0		DAAEMP
O=C(C[NH+]1CCCC1)N1CCN(C(=O)[C@H]2COCC[NH2+]2)CC1	ZINC000238100058	372870322	/nfs/dbraw/zinc/87/03/22/372870322.db2.gz	VITSBRKHNMPYOS-CYBMUJFWSA-N	2	1	310.398	-1.259	10	0		DAAEMP
CN1CCN(C(=O)C[N@H+]2CCC[C@@](O)(Cn3ccnn3)C2)CC1	ZINC000328928419	373252603	/nfs/dbraw/zinc/25/26/03/373252603.db2.gz	GNFKSUYBHCRGRP-HNNXBMFYSA-N	2	1	322.413	-1.121	10	0		DAAEMP
CN1CCN(C(=O)CN2CCC[C@@](O)(Cn3ccnn3)C2)CC1	ZINC000328928419	373252607	/nfs/dbraw/zinc/25/26/07/373252607.db2.gz	GNFKSUYBHCRGRP-HNNXBMFYSA-N	2	1	322.413	-1.121	10	0		DAAEMP
N[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	373268150	/nfs/dbraw/zinc/26/81/50/373268150.db2.gz	WPYNTQYMFOTKRF-GCNZYYSASA-N	2	1	323.346	-5.082	10	0		DAAEMP
C[NH2+][C@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H]([NH3+])[C@@H](O)[C@@H]2O)OC[C@]1(C)O	ZINC000077293018	409333162	/nfs/dbraw/zinc/33/31/62/409333162.db2.gz	ONKJLIUSEXIAKL-KLHOFZARSA-N	2	1	321.374	-3.792	10	0	in-vitro	DAAEMP
N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)C[C@H]1[NH3+]	ZINC000039475281	295276670	/nfs/dbraw/zinc/27/66/70/295276670.db2.gz	QBWLTQZEVUXXSR-RROBTUQGSA-N	3	1	306.363	-4.086	10	0	in-vitro	DAAEMP
N[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	295325310	/nfs/dbraw/zinc/32/53/10/295325310.db2.gz	WPYNTQYMFOTKRF-OFOWUZKSSA-N	2	1	323.346	-5.082	10	0	in-vitro	DAAEMP
N[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	ZINC000616589262	373063020	/nfs/dbraw/zinc/06/30/20/373063020.db2.gz	WPYNTQYMFOTKRF-KAHQJDIDSA-N	2	1	323.346	-5.082	10	0		DAAEMP
N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+]	ZINC000065748055	184378369	/nfs/dbraw/zinc/37/83/69/184378369.db2.gz	SYJXFKPQNSDJLI-UGKBKHMDSA-N	3	1	322.362	-5.116	10	0	in-vitro	DAAEMP
O=C(NC[C@H](N1CC[NH2+]CC1)C(F)(F)F)[C@@H]1COCC[NH2+]1	ZINC000262181381	263315196	/nfs/dbraw/zinc/31/51/96/263315196.db2.gz	ZDGDEERCSBAKTL-UWVGGRQHSA-N	2	1	310.320	-1.073	10	0		DAAEMP
NC(=O)OC[C@H]1[C@@H]2NC(=[NH2+])N[C@]23N(CCC3(O)O)C(=[NH2+])N1O	ZINC000025723899	571740473	/nfs/dbraw/zinc/74/04/73/571740473.db2.gz	PPEKGEBBBBNZKS-HGRQIUPRSA-N	2	1	315.290	-3.541	10	0	endogenous,investigational	DAAEMP