smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)n1nccc1[C@H]1C[N@@H+](Cc2cccc(C#N)c2)C[C@]12OCCNC2=O	ZINC000306133083	206200367	/nfs/dbraw/zinc/20/03/67/206200367.db2.gz	MBFCUFKIEKIGKI-NQIIRXRSSA-N	1	1	379.464	1.820	40	30		GDEBMO
CC(C)n1nccc1[C@H]1C[N@@H+](Cc2cccc(C#N)c2)C[C@@]12OCCNC2=O	ZINC000306133085	206201022	/nfs/dbraw/zinc/20/10/22/206201022.db2.gz	MBFCUFKIEKIGKI-WIYYLYMNSA-N	1	1	379.464	1.820	40	30		GDEBMO
C=CCn1c2cc(C)oc2c2cnn(CC(=O)N3CC[N@H+]4CCC[C@@H]4C3)c(=O)c21	ZINC000072335692	519260636	/nfs/dbraw/zinc/26/06/36/519260636.db2.gz	ICSILSPTTZEVKS-OAHLLOKOSA-N	1	1	395.463	1.745	40	30		GDEBMO
C=CCNC(=O)N1CCC(O)(c2csc(CN3CC[NH+](C)CC3)n2)CC1	ZINC000225472273	560043190	/nfs/dbraw/zinc/04/31/90/560043190.db2.gz	JZELCOLSNAUVEO-UHFFFAOYSA-N	1	1	379.530	1.070	40	30	biogenic,in-vitro	GDEBMO
CC(C)n1nccc1[C@@H]1C[N@@H+](Cc2cccc(C#N)c2)C[C@@]12OCCNC2=O	ZINC000306133082	206200322	/nfs/dbraw/zinc/20/03/22/206200322.db2.gz	MBFCUFKIEKIGKI-GHTZIAJQSA-N	1	1	379.464	1.820	40	30		GDEBMO
C=CC[NH+]1CCN([C@H](c2nnnn2C[C@H]2CCCO2)c2ccc(F)cc2)CC1	ZINC000020140765	518866976	/nfs/dbraw/zinc/86/69/76/518866976.db2.gz	SQVANDOMHBCGGW-MOPGFXCFSA-N	1	1	386.475	1.884	40	30		GDEBMO
CC(=O)N1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)CC1	ZINC000035363888	204174539	/nfs/dbraw/zinc/17/45/39/204174539.db2.gz	PPDVGELFYKOZSV-NWXZCIDWSA-N	1	1	376.497	1.676	40	30		GDEBMO
CC(=O)N1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@@H]32)CC1	ZINC000020612328	570280921	/nfs/dbraw/zinc/28/09/21/570280921.db2.gz	PPDVGELFYKOZSV-JGDKEGHWSA-N	1	1	376.497	1.676	40	30		GDEBMO
C=CC[NH+]1CCN([C@H](c2nnnn2CCOC)c2ccc(Cl)cc2)CC1	ZINC000019593936	518868449	/nfs/dbraw/zinc/86/84/49/518868449.db2.gz	OBBQBUMOCWHQGG-KRWDZBQOSA-N	1	1	376.892	1.866	40	30		GDEBMO
C=CC[NH+]1CCN([C@@H](c2nnnn2CCOC)c2ccc(OCC)cc2)CC1	ZINC000019532737	570927131	/nfs/dbraw/zinc/92/71/31/570927131.db2.gz	JJRVNVAKAHZQPP-LJQANCHMSA-N	1	1	386.500	1.611	40	30		GDEBMO
C=CC[NH+]1CCN([C@H](c2nnnn2CCOC)c2ccc(OCC)cc2)CC1	ZINC000019532739	570927292	/nfs/dbraw/zinc/92/72/92/570927292.db2.gz	JJRVNVAKAHZQPP-IBGZPJMESA-N	1	1	386.500	1.611	40	30		GDEBMO
C=CCN(c1ccc(C(=O)NCCC[NH+]2CCN(C)CC2)cc1)S(C)(=O)=O	ZINC000022933877	570296775	/nfs/dbraw/zinc/29/67/75/570296775.db2.gz	GGSPRWFCPQBLEA-UHFFFAOYSA-N	1	1	394.541	1.006	40	30		GDEBMO
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[n+]1ccccc1	ZINC000001667625	206388521	/nfs/dbraw/zinc/38/85/21/206388521.db2.gz	WMODBUIARLIOMP-CQSZACIVSA-O	1	1	384.441	1.765	40	30		GDEBMO
CN(C)c1ccc(C=NNC(=N)C(=N)N[NH+]=Cc2ccc(N(C)C)cc2)cc1	ZINC000103704082	522130248	/nfs/dbraw/zinc/13/02/48/522130248.db2.gz	HOSCYANUUWEQEX-NQGGHMMCSA-N	1	1	378.484	1.901	40	30		GDEBMO
C=CC[NH+]1CCN([C@@H](c2nnnn2C[C@@H]2CCCO2)c2ccc(F)cc2)CC1	ZINC000020140756	570942060	/nfs/dbraw/zinc/94/20/60/570942060.db2.gz	SQVANDOMHBCGGW-RBUKOAKNSA-N	1	1	386.475	1.884	40	30		GDEBMO
C#CCOc1ccc(C(=O)N[C@@H]2C[N@H+](Cc3ccc(CO)o3)CCC[C@H]2O)cc1	ZINC000015672078	291103328	/nfs/dbraw/zinc/10/33/28/291103328.db2.gz	OKGXYQRALOVSIQ-NHCUHLMSSA-N	1	1	398.459	1.539	40	30	biogenic,in-vitro	GDEBMO
C#CCOc1ccc(C(=O)N[C@@H]2C[N@@H+](Cc3ccc(CO)o3)CCC[C@H]2O)cc1	ZINC000015672078	291103329	/nfs/dbraw/zinc/10/33/29/291103329.db2.gz	OKGXYQRALOVSIQ-NHCUHLMSSA-N	1	1	398.459	1.539	40	30	biogenic,in-vitro	GDEBMO
C=CCN1[NH+]=C(C)Cn2c1nc1c2c(=O)n(Cc2ccc(C)cc2)c(=O)n1C	ZINC000010361341	206390402	/nfs/dbraw/zinc/39/04/02/206390402.db2.gz	AMAKERIIFIRVOA-UHFFFAOYSA-N	1	1	378.436	1.635	40	30		GDEBMO
C=CCn1c2cc(C)oc2c2cnn(CC(=O)N3CC[N@H+]4CCC[C@H]4C3)c(=O)c21	ZINC000072335693	519261670	/nfs/dbraw/zinc/26/16/70/519261670.db2.gz	ICSILSPTTZEVKS-HNNXBMFYSA-N	1	1	395.463	1.745	40	30		GDEBMO
CC(=O)N1c2ccccc2[C@@]2(N=C(Nc3cccc(Cl)c3C)NC(=[NH2+])N2)C1=O	ZINC000019339211	519640753	/nfs/dbraw/zinc/64/07/53/519640753.db2.gz	DJVGRHBXHQPMOD-LJQANCHMSA-N	1	1	396.838	1.890	40	30		GDEBMO
C#CCCN1CC[NH+](Cc2cn(CC(=O)N3CCOCC3)c3ccccc23)CC1	ZINC000022917285	570296838	/nfs/dbraw/zinc/29/68/38/570296838.db2.gz	JRXUHTZMBDAPCJ-UHFFFAOYSA-N	1	1	394.519	1.641	40	30		GDEBMO
C#CC[N@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(C)cc1	ZINC000020503932	560093584	/nfs/dbraw/zinc/09/35/84/560093584.db2.gz	XQWDWIPEVYKADX-GBESFXJTSA-N	1	1	375.538	1.549	40	30	biogenic,in-vitro	GDEBMO
C=CCOc1ccccc1C[N@@H+]1CCc2c(=O)[nH]c(N3CCOCC3)nc2C1	ZINC000036735014	519070585	/nfs/dbraw/zinc/07/05/85/519070585.db2.gz	SCTMNWPMGKZIJX-UHFFFAOYSA-N	1	1	382.464	1.730	40	30		GDEBMO
C=CCOc1ccccc1C[N@H+]1CCc2c(=O)[nH]c(N3CCOCC3)nc2C1	ZINC000036735014	519070591	/nfs/dbraw/zinc/07/05/91/519070591.db2.gz	SCTMNWPMGKZIJX-UHFFFAOYSA-N	1	1	382.464	1.730	40	30		GDEBMO
C=CCn1c(=O)c2c(nc3n2CC(C)=[NH+]N3CCc2ccccc2)n(C)c1=O	ZINC000010335029	209332664	/nfs/dbraw/zinc/33/26/64/209332664.db2.gz	VOFVCCJSBUJLPR-UHFFFAOYSA-N	1	1	378.436	1.521	40	30		GDEBMO
CC(=O)N1c2ccccc2[C@]2(N=C(Nc3cccc(Cl)c3C)NC(=[NH2+])N2)C1=O	ZINC000019339216	519640741	/nfs/dbraw/zinc/64/07/41/519640741.db2.gz	DJVGRHBXHQPMOD-IBGZPJMESA-N	1	1	396.838	1.890	40	30		GDEBMO
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[n+]1ccccc1	ZINC000005888212	570460110	/nfs/dbraw/zinc/46/01/10/570460110.db2.gz	WMODBUIARLIOMP-AWEZNQCLSA-O	1	1	384.441	1.765	40	30		GDEBMO
CN(C)c1ccc(C=NNC(=N)C(=N)N[NH+]=Cc2ccc(N(C)C)cc2)cc1	ZINC000103704076	522135060	/nfs/dbraw/zinc/13/50/60/522135060.db2.gz	HOSCYANUUWEQEX-GACBQCINSA-N	1	1	378.484	1.901	40	30		GDEBMO
C[N@@H+](CCc1ccccc1)C[C@@H]1OC[C@H](NC(=O)c2ccc(C#N)cc2)[C@H]1O	ZINC000514289138	560033101	/nfs/dbraw/zinc/03/31/01/560033101.db2.gz	VSBNIRGOZZZZHX-PCCBWWKXSA-N	1	1	379.460	1.591	40	30	biogenic,in-vitro	GDEBMO
C#CCNC(=O)c1ccc2c(c1)nc1n(c2=O)CC[N@@H+](Cc2ccccc2)CC1	ZINC000019014239	212105226	/nfs/dbraw/zinc/10/52/26/212105226.db2.gz	CPTFZADSQMRHPI-UHFFFAOYSA-N	1	1	386.455	1.818	40	30		GDEBMO
C=CC[NH+]1CCN([C@@H](c2nnnn2C[C@H]2CCCO2)c2ccc(F)cc2)CC1	ZINC000020140762	518867097	/nfs/dbraw/zinc/86/70/97/518867097.db2.gz	SQVANDOMHBCGGW-RTBURBONSA-N	1	1	386.475	1.884	40	30		GDEBMO
C=CCNC(=O)C[NH+]1CCC(NC(=O)c2cc(OC)c(OC)c(OC)c2)CC1	ZINC000004908820	570647995	/nfs/dbraw/zinc/64/79/95/570647995.db2.gz	ZXGYIBOTLHFCON-UHFFFAOYSA-N	1	1	391.468	1.209	40	30		GDEBMO
C#CCOc1ccc(C(=O)N[C@@H]2C[N@@H+](C3CCN(C)CC3)CCC[C@H]2O)cc1	ZINC000015672090	291103310	/nfs/dbraw/zinc/10/33/10/291103310.db2.gz	PGCHXSIZFNGNHB-NHCUHLMSSA-N	1	1	385.508	1.348	40	30	biogenic,in-vitro	GDEBMO
C#CCOc1ccc(C(=O)N[C@@H]2CN(C3CC[NH+](C)CC3)CCC[C@H]2O)cc1	ZINC000015672090	291103311	/nfs/dbraw/zinc/10/33/11/291103311.db2.gz	PGCHXSIZFNGNHB-NHCUHLMSSA-N	1	1	385.508	1.348	40	30	biogenic,in-vitro	GDEBMO
C[N@@H+]1CCc2c(C#N)c(NC(=O)CN3c4ccccc4C(=O)C3=O)sc2C1	ZINC000408583828	529811941	/nfs/dbraw/zinc/81/19/41/529811941.db2.gz	XDRPPASXCDJOIM-UHFFFAOYSA-N	1	1	380.429	1.776	40	30		GDEBMO
C[N@H+]1CCc2c(C#N)c(NC(=O)CN3c4ccccc4C(=O)C3=O)sc2C1	ZINC000408583828	529811942	/nfs/dbraw/zinc/81/19/42/529811942.db2.gz	XDRPPASXCDJOIM-UHFFFAOYSA-N	1	1	380.429	1.776	40	30		GDEBMO
C[N@H+]1CC[C@H](COC(=O)CCC(=O)ON2C(=O)CCC2=O)[C@H]1c1cccnc1	ZINC000072399947	523981881	/nfs/dbraw/zinc/98/18/81/523981881.db2.gz	UQWDZTYMDUMBQQ-AUUYWEPGSA-N	1	1	389.408	1.005	40	30	in-vitro	GDEBMO
CN(C)CC(=O)N1CC2CC(C1)c1ccc(-c3cccc(C#N)c3)c(=O)n1C2	ZINC000005413562	560201736	/nfs/dbraw/zinc/20/17/36/560201736.db2.gz	XWUBQJGJURIXMI-FUHWJXTLSA-N	1	1	376.460	1.894	40	30	biogenic,in-vitro	GDEBMO
C=CC[N@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(OC)cc1	ZINC000067870672	518743433	/nfs/dbraw/zinc/74/34/33/518743433.db2.gz	OERASXDDGGXORG-OKZBNKHCSA-N	1	1	393.553	1.802	40	30	biogenic,in-vitro	GDEBMO
C=CC[NH+]1CCN([C@@H](c2nnnn2CCOC)c2ccc(Cl)cc2)CC1	ZINC000019593938	518867455	/nfs/dbraw/zinc/86/74/55/518867455.db2.gz	OBBQBUMOCWHQGG-QGZVFWFLSA-N	1	1	376.892	1.866	40	30		GDEBMO
C=CC[NH+]1CCN([C@H](c2nnnn2C[C@@H]2CCCO2)c2ccc(F)cc2)CC1	ZINC000020140759	518867210	/nfs/dbraw/zinc/86/72/10/518867210.db2.gz	SQVANDOMHBCGGW-OALUTQOASA-N	1	1	386.475	1.884	40	30		GDEBMO
C=CCNC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@]12COc1ccccc1C(=O)N2	ZINC000072334420	518919057	/nfs/dbraw/zinc/91/90/57/518919057.db2.gz	SMCKVZROFSSUBA-CVDCTZTESA-N	1	1	391.471	1.982	40	30		GDEBMO
C=CCNC(=O)N1CCC(O)(c2csc(C[N@H+]3CCC[C@@H]3COC)n2)CC1	ZINC000225466284	560043381	/nfs/dbraw/zinc/04/33/81/560043381.db2.gz	WZYVICAMTSZJSI-OAHLLOKOSA-N	1	1	394.541	1.933	40	30	biogenic,in-vitro	GDEBMO
C=CCNC(=O)N1CCC(O)(c2csc(C[N@@H+]3CCC[C@@H]3COC)n2)CC1	ZINC000225466284	560043382	/nfs/dbraw/zinc/04/33/82/560043382.db2.gz	WZYVICAMTSZJSI-OAHLLOKOSA-N	1	1	394.541	1.933	40	30	biogenic,in-vitro	GDEBMO