smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CC[NH+](CCO)CC2)SC1=S	ZINC000011614286	555790704	/nfs/dbraw/zinc/79/07/04/555790704.db2.gz	LNBIJOFIPOVGSR-ATVHPVEESA-N	1	1	477.612	0.527	50	30		JCEAMO
O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCCC[NH+]1CCOCC1	ZINC000020354762	555781809	/nfs/dbraw/zinc/78/18/09/555781809.db2.gz	BQAGRIUUMGXBNU-MSOLQXFVSA-N	1	1	452.602	0.557	50	30		JCEAMO
O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCCC[NH+]1CCOCC1	ZINC000020354763	555781757	/nfs/dbraw/zinc/78/17/57/555781757.db2.gz	BQAGRIUUMGXBNU-ROUUACIJSA-N	1	1	452.602	0.557	50	30		JCEAMO
O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCCC[NH+]1CCOCC1	ZINC000020354764	555781850	/nfs/dbraw/zinc/78/18/50/555781850.db2.gz	BQAGRIUUMGXBNU-QZTJIDSGSA-N	1	1	452.602	0.557	50	30		JCEAMO
O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCCC[NH+]1CCOCC1	ZINC000020354765	555781872	/nfs/dbraw/zinc/78/18/72/555781872.db2.gz	BQAGRIUUMGXBNU-ZWKOTPCHSA-N	1	1	452.602	0.557	50	30		JCEAMO
N#Cc1ccc(C[N@@H+]2CCCN(CC(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)CC2)cc1	ZINC000021405635	195301021	/nfs/dbraw/zinc/30/10/21/195301021.db2.gz	XJMMFTRAHUDHKY-JOCHJYFZSA-N	1	1	459.616	0.397	50	30		JCEAMO
CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CC[NH+](CCO)CC2)cc1	ZINC000022933511	555986347	/nfs/dbraw/zinc/98/63/47/555986347.db2.gz	ZUQBBAXMJSMDML-IBGZPJMESA-N	1	1	460.535	0.400	50	30		JCEAMO
CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CC[NH+](CCO)CC2)cc1	ZINC000022933514	555986333	/nfs/dbraw/zinc/98/63/33/555986333.db2.gz	ZUQBBAXMJSMDML-LJQANCHMSA-N	1	1	460.535	0.400	50	30		JCEAMO
Cn1cnc2c1c(=O)n(CCC[NH+]1CCN(c3oc(-c4ccco4)nc3C#N)CC1)c(=O)n2C	ZINC000023186714	556029817	/nfs/dbraw/zinc/02/98/17/556029817.db2.gz	VLFROYBVSLGRAU-UHFFFAOYSA-N	1	1	464.486	0.766	50	30		JCEAMO
C[C@@H]1C[N@H+](CCCNC(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C[C@H](C)O1	ZINC000027506499	556282022	/nfs/dbraw/zinc/28/20/22/556282022.db2.gz	MYKJROMTZHDOSO-KDURUIRLSA-N	1	1	463.604	0.480	50	30		JCEAMO
COCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CC[NH+](CCO)CC2)SC1=S	ZINC000033389606	523787698	/nfs/dbraw/zinc/78/76/98/523787698.db2.gz	LNBIJOFIPOVGSR-SFQUDFHCSA-N	1	1	477.612	0.527	50	30		JCEAMO
C=CCOC[C@@H](O)C[N@H+]1CCO[C@H](CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)C1	ZINC000034691603	569646088	/nfs/dbraw/zinc/64/60/88/569646088.db2.gz	YXYQIJKQHHTAQF-LEWJYISDSA-N	1	1	493.601	0.735	50	30		JCEAMO
C=CCOC[C@@H](O)C[N@@H+]1CCO[C@H](CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)C1	ZINC000034691603	569646086	/nfs/dbraw/zinc/64/60/86/569646086.db2.gz	YXYQIJKQHHTAQF-LEWJYISDSA-N	1	1	493.601	0.735	50	30		JCEAMO
C=CCOC[C@@H](O)C[N@H+]1CCO[C@@H](CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)C1	ZINC000034691604	569646003	/nfs/dbraw/zinc/64/60/03/569646003.db2.gz	YXYQIJKQHHTAQF-SFTDATJTSA-N	1	1	493.601	0.735	50	30		JCEAMO
C=CCOC[C@@H](O)C[N@@H+]1CCO[C@@H](CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)C1	ZINC000034691604	569646002	/nfs/dbraw/zinc/64/60/02/569646002.db2.gz	YXYQIJKQHHTAQF-SFTDATJTSA-N	1	1	493.601	0.735	50	30		JCEAMO
C=CCOC[C@H](O)C[N@H+]1CCO[C@H](CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)C1	ZINC000105038226	569851417	/nfs/dbraw/zinc/85/14/17/569851417.db2.gz	YXYQIJKQHHTAQF-NHCUHLMSSA-N	1	1	493.601	0.735	50	30		JCEAMO
C=CCOC[C@H](O)C[N@@H+]1CCO[C@H](CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)C1	ZINC000105038226	569851416	/nfs/dbraw/zinc/85/14/16/569851416.db2.gz	YXYQIJKQHHTAQF-NHCUHLMSSA-N	1	1	493.601	0.735	50	30		JCEAMO
C=CCOC[C@H](O)C[N@H+]1CCO[C@@H](CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)C1	ZINC000169680496	569870605	/nfs/dbraw/zinc/87/06/05/569870605.db2.gz	YXYQIJKQHHTAQF-RTWAWAEBSA-N	1	1	493.601	0.735	50	30		JCEAMO
C=CCOC[C@H](O)C[N@@H+]1CCO[C@@H](CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)C1	ZINC000169680496	569870604	/nfs/dbraw/zinc/87/06/04/569870604.db2.gz	YXYQIJKQHHTAQF-RTWAWAEBSA-N	1	1	493.601	0.735	50	30		JCEAMO
N#Cc1ccc(C[N@@H+]2CCCN(CC(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)CC2)cc1	ZINC000247692742	570068864	/nfs/dbraw/zinc/06/88/64/570068864.db2.gz	XJMMFTRAHUDHKY-QFIPXVFZSA-N	1	1	459.616	0.397	50	30		JCEAMO
COCCN1[C@@H]2CC[N@@H+](Cc3ccc(C#N)cc3)C[C@@]2(C(=O)N2CCOCC2)CCS1(=O)=O	ZINC000575557538	1069863576	/nfs/dbraw/zinc/86/35/76/1069863576.db2.gz	FUEQEKDSBDLRFG-GGAORHGYSA-N	1	1	476.599	0.660	50	30		JCEAMO