smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCOc1ccc(C(=O)NCCC[NH+]2CCN(C)CC2)cc1	ZINC000217013009	407499258	/nfs/dbraw/zinc/49/92/58/407499258.db2.gz	HETKHHVWCJBWQM-UHFFFAOYSA-N	1	1	319.449	1.843	40	70		DDIBMO
COCCNC(=O)c1ccccc1NC(=O)[C@H]1CCC[N@@H+](C)C1	ZINC000216909616	484142013	/nfs/dbraw/zinc/14/20/13/484142013.db2.gz	GMCNGXZFMIAPPD-ZDUSSCGKSA-N	1	1	319.405	1.343	40	70		DDIBMO
C[NH+]1CCN(c2cc(Nc3ccc(C(N)=O)cc3)ncn2)CC1	ZINC000216847908	484141677	/nfs/dbraw/zinc/14/16/77/484141677.db2.gz	MGBGKPQHKUAJML-UHFFFAOYSA-N	1	1	312.377	1.071	40	70		DDIBMO
C[N@H+]1CCc2nc(COc3ccccc3Cl)[nH]c(=O)c2C1	ZINC000216845330	484142914	/nfs/dbraw/zinc/14/29/14/484142914.db2.gz	UNHQURWYAQJYQC-UHFFFAOYSA-N	1	1	305.765	1.990	40	70		DDIBMO
COc1ccc(Cc2nc3c(c(=O)[nH]2)C[N@@H+](C)CC3)cc1OC	ZINC000216845289	484141820	/nfs/dbraw/zinc/14/18/20/484141820.db2.gz	YZAARHPNXHMFJZ-UHFFFAOYSA-N	1	1	315.373	1.366	40	70		DDIBMO
CCn1nccc1C[N@@H+]1CCCC[C@@H]1CCNS(C)(=O)=O	ZINC000159415037	408404522	/nfs/dbraw/zinc/40/45/22/408404522.db2.gz	QKVBLOKQKINSAD-CYBMUJFWSA-N	1	1	314.455	1.197	40	70		DDIBMO
CCn1nccc1C[N@H+]1CCCC[C@@H]1CCNS(C)(=O)=O	ZINC000159415037	408404526	/nfs/dbraw/zinc/40/45/26/408404526.db2.gz	QKVBLOKQKINSAD-CYBMUJFWSA-N	1	1	314.455	1.197	40	70		DDIBMO
C[NH+]1CCN(C(=O)Cc2noc(-c3ccc(F)cc3)n2)CC1	ZINC000216845002	490696981	/nfs/dbraw/zinc/69/69/81/490696981.db2.gz	YIAQYODJNPLDQJ-UHFFFAOYSA-N	1	1	304.325	1.192	40	70		DDIBMO
COc1cc(CNC(=O)[C@@H]2CCC[N@@H+](C)C2)cc(OC)c1OC	ZINC000216913771	484142107	/nfs/dbraw/zinc/14/21/07/484142107.db2.gz	OSUQIDIALBEKFD-CYBMUJFWSA-N	1	1	322.405	1.670	40	70		DDIBMO
C[C@@H](NC(=O)[C@@H]1CCC[N@@H+](C)C1)c1ccc(S(C)(=O)=O)cc1	ZINC000216919364	484142776	/nfs/dbraw/zinc/14/27/76/484142776.db2.gz	NLMNCVZOAFRRHS-TZMCWYRMSA-N	1	1	324.446	1.609	40	70		DDIBMO
COc1ccccc1OCc1nc2c(c(=O)[nH]1)C[N@@H+](C)CC2	ZINC000216845371	484142818	/nfs/dbraw/zinc/14/28/18/484142818.db2.gz	ABVXKGFYEVQABY-UHFFFAOYSA-N	1	1	301.346	1.345	40	70		DDIBMO
Cc1ccccc1-c1nc(CC(=O)N2CC[NH+](C)CC2)no1	ZINC000216844962	490696937	/nfs/dbraw/zinc/69/69/37/490696937.db2.gz	HMPWLRVAGPQIOD-UHFFFAOYSA-N	1	1	300.362	1.362	40	70		DDIBMO
COc1cccc(OCc2nc3c(c(=O)[nH]2)C[N@@H+](C)CC3)c1	ZINC000216845410	484141774	/nfs/dbraw/zinc/14/17/74/484141774.db2.gz	URHRHZJZNNTBDO-UHFFFAOYSA-N	1	1	301.346	1.345	40	70		DDIBMO
C[NH+]1CCN(C(=O)Cc2noc(-c3ccccc3Cl)n2)CC1	ZINC000216845121	484142522	/nfs/dbraw/zinc/14/25/22/484142522.db2.gz	ANZSTQMNTXEZIX-UHFFFAOYSA-N	1	1	320.780	1.707	40	70		DDIBMO
C[C@@H](NC(=O)[C@H]1CCC[N@@H+](C)C1)c1ccc(S(C)(=O)=O)cc1	ZINC000216919416	484142384	/nfs/dbraw/zinc/14/23/84/484142384.db2.gz	NLMNCVZOAFRRHS-OCCSQVGLSA-N	1	1	324.446	1.609	40	70		DDIBMO
COc1ccc(-c2nc3c(c(=O)[nH]2)C[N@@H+](C)CC3)cc1OC	ZINC000216845617	484141320	/nfs/dbraw/zinc/14/13/20/484141320.db2.gz	FMXJHKCIACSGKV-UHFFFAOYSA-N	1	1	301.346	1.442	40	70		DDIBMO
C[C@H](NC(=O)[C@@H]1CCC[N@@H+](C)C1)c1ccc(S(C)(=O)=O)cc1	ZINC000216919389	484141485	/nfs/dbraw/zinc/14/14/85/484141485.db2.gz	NLMNCVZOAFRRHS-GXTWGEPZSA-N	1	1	324.446	1.609	40	70		DDIBMO
CCn1nccc1C[N@@H+]1CCCC[C@H]1CCNS(C)(=O)=O	ZINC000159415183	408406211	/nfs/dbraw/zinc/40/62/11/408406211.db2.gz	QKVBLOKQKINSAD-ZDUSSCGKSA-N	1	1	314.455	1.197	40	70		DDIBMO
CCn1nccc1C[N@H+]1CCCC[C@H]1CCNS(C)(=O)=O	ZINC000159415183	408406218	/nfs/dbraw/zinc/40/62/18/408406218.db2.gz	QKVBLOKQKINSAD-ZDUSSCGKSA-N	1	1	314.455	1.197	40	70		DDIBMO
COCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCC[N@@H+](C)C1	ZINC000216909586	484142321	/nfs/dbraw/zinc/14/23/21/484142321.db2.gz	GMCNGXZFMIAPPD-CYBMUJFWSA-N	1	1	319.405	1.343	40	70		DDIBMO
C[NH+]1CCN(C(=O)Cc2noc(-c3ccc(Cl)cc3)n2)CC1	ZINC000216845078	490696944	/nfs/dbraw/zinc/69/69/44/490696944.db2.gz	BTCJAAIQAUFAIF-UHFFFAOYSA-N	1	1	320.780	1.707	40	70		DDIBMO
CC(C)Oc1ccc(C(=O)NCCC[NH+]2CCN(C)CC2)cc1	ZINC000217013313	407499372	/nfs/dbraw/zinc/49/93/72/407499372.db2.gz	CKKUGWFJNYYJBK-UHFFFAOYSA-N	1	1	319.449	1.841	40	70		DDIBMO
COc1cc(CNC(=O)[C@H]2CCC[N@@H+](C)C2)cc(OC)c1OC	ZINC000216913796	484142642	/nfs/dbraw/zinc/14/26/42/484142642.db2.gz	OSUQIDIALBEKFD-ZDUSSCGKSA-N	1	1	322.405	1.670	40	70		DDIBMO
C[NH+]1CCN(C(=O)Cc2noc(-c3ccccc3F)n2)CC1	ZINC000216845039	490696933	/nfs/dbraw/zinc/69/69/33/490696933.db2.gz	UTTKJANYJFWBCM-UHFFFAOYSA-N	1	1	304.325	1.192	40	70		DDIBMO
C[C@H](NC(=O)[C@H]1CCC[N@@H+](C)C1)c1ccc(S(C)(=O)=O)cc1	ZINC000216919443	484141408	/nfs/dbraw/zinc/14/14/08/484141408.db2.gz	NLMNCVZOAFRRHS-JSGCOSHPSA-N	1	1	324.446	1.609	40	70		DDIBMO