smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNCC(=O)N[C@@H]1C=C(C(=O)N[C@H](CC(N)=O)C(N)=O)C[C@@H](O)[C@@H]1O	ZINC000004221601	483724307	/nfs/dbraw/zinc/72/43/07/483724307.db2.gz	TWJSBQTZNKKVGO-MFYTUXHUSA-N	0	3	357.367	-4.412	10	0		FAAEHN
[NH3+]C[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000006090938	204237391	/nfs/dbraw/zinc/23/73/91/204237391.db2.gz	UNJJHOQIVSZFDN-RRKCRQDMSA-N	0	3	353.116	-1.252	10	0		FAAEHN
N=C1N[C@@H](CO)[C@@H]2NC(=[NH2+])N[C@]23N1C[C@@H](OS(=O)(=O)[O-])C3(O)O	ZINC000014508331	291020590	/nfs/dbraw/zinc/02/05/90/291020590.db2.gz	AJLCXXKDNUGKKH-WVBYAZCYSA-N	0	3	352.329	-4.738	10	0	endogenous,in-man	FAAEHN
NC(=O)CCN1CCCN2CCN(CCC(N)=O)CCCN(CC1)CC2	ZINC000027552669	482633986	/nfs/dbraw/zinc/63/39/86/482633986.db2.gz	BEBMMPLEUZRJRH-UHFFFAOYSA-N	0	3	368.526	-1.247	10	0		FAAEHN
CN(C)CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000031576435	210245443	/nfs/dbraw/zinc/24/54/43/210245443.db2.gz	WEUJLXAEIWOAFC-AEISUSGSSA-N	0	3	351.367	-2.295	10	0		FAAEHN
CCC[C@H](N)C(=O)N[C@H]1[C@H](n2cnc3c2ncnc3N)O[C@H](CO)[C@H]1O	ZINC000033821446	482705398	/nfs/dbraw/zinc/70/53/98/482705398.db2.gz	NWKNSTYARDJRIZ-IEUWZBGXSA-N	0	3	365.394	-1.729	10	0	in-vitro	FAAEHN
CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])[C@@H](C)O	ZINC000039797778	483691650	/nfs/dbraw/zinc/69/16/50/483691650.db2.gz	DAYQSYGBCUKVKT-VOAKCMCISA-N	0	3	360.455	-1.076	10	0		FAAEHN
COCCNc1nc(NC[C@@H](O)COC)nc(NC[C@H](O)COC)n1	ZINC000083911686	658865853	/nfs/dbraw/zinc/86/58/53/658865853.db2.gz	BGVKTCKOSFRGLZ-PHIMTYICSA-N	0	3	360.415	-1.232	10	0		FAAEHN
C[C@@H](O)CN1CCN(Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C[C@H]1C	ZINC000106099975	482655973	/nfs/dbraw/zinc/65/59/73/482655973.db2.gz	XSCAEUVOJKUHIM-GHMZBOCLSA-N	0	3	350.423	-1.153	10	0		FAAEHN
C[C@@H](O)CN1CCN(Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C[C@@H]1C	ZINC000106099978	482656717	/nfs/dbraw/zinc/65/67/17/482656717.db2.gz	XSCAEUVOJKUHIM-WDEREUQCSA-N	0	3	350.423	-1.153	10	0		FAAEHN
CN(C)C[C@@H]1CN(CCn2cnc3c2c(=O)n(C)c(=O)n3C)CCO1	ZINC000155310862	482722328	/nfs/dbraw/zinc/72/23/28/482722328.db2.gz	SXDQWUDOOZTLBH-GFCCVEGCSA-N	0	3	350.423	-1.304	10	0		FAAEHN
CN(C)C[C@H]1CN(CCn2cnc3c2c(=O)n(C)c(=O)n3C)CCO1	ZINC000155310970	272805367	/nfs/dbraw/zinc/80/53/67/272805367.db2.gz	SXDQWUDOOZTLBH-LBPRGKRZSA-N	0	3	350.423	-1.304	10	0		FAAEHN
C[C@H](O)CN1CCN(Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C[C@H]1C	ZINC000247871760	483606292	/nfs/dbraw/zinc/60/62/92/483606292.db2.gz	XSCAEUVOJKUHIM-MNOVXSKESA-N	0	3	350.423	-1.153	10	0		FAAEHN
C[C@H](O)CN1CCN(Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C[C@@H]1C	ZINC000247871766	483606219	/nfs/dbraw/zinc/60/62/19/483606219.db2.gz	XSCAEUVOJKUHIM-QWRGUYRKSA-N	0	3	350.423	-1.153	10	0		FAAEHN
N[C@H](C(=O)N1CCN(C(=O)CN2CCOCC2)CC1)C1CCOCC1	ZINC000261749408	272806117	/nfs/dbraw/zinc/80/61/17/272806117.db2.gz	LCDRNZGBCMDNRJ-INIZCTEOSA-N	0	3	354.451	-1.257	10	0		FAAEHN
N[C@@H](C(=O)N1CCN(C(=O)CN2CCOCC2)CC1)C1CCOCC1	ZINC000261749412	483308554	/nfs/dbraw/zinc/30/85/54/483308554.db2.gz	LCDRNZGBCMDNRJ-MRXNPFEDSA-N	0	3	354.451	-1.257	10	0		FAAEHN
N[C@@H](C(=O)N[C@@H]1CC(=O)N(CCN2CCOCC2)C1)C1CCOCC1	ZINC000261818284	483308194	/nfs/dbraw/zinc/30/81/94/483308194.db2.gz	PFMGQQAFOBZPEJ-GDBMZVCRSA-N	0	3	354.451	-1.210	10	0		FAAEHN
N[C@@H](C(=O)N[C@H]1CC(=O)N(CCN2CCOCC2)C1)C1CCOCC1	ZINC000261818287	483308091	/nfs/dbraw/zinc/30/80/91/483308091.db2.gz	PFMGQQAFOBZPEJ-GOEBONIOSA-N	0	3	354.451	-1.210	10	0		FAAEHN
N[C@H](C(=O)N[C@H]1CC(=O)N(CCN2CCOCC2)C1)C1CCOCC1	ZINC000261818289	483307760	/nfs/dbraw/zinc/30/77/60/483307760.db2.gz	PFMGQQAFOBZPEJ-HOCLYGCPSA-N	0	3	354.451	-1.210	10	0		FAAEHN
N[C@H](C(=O)N[C@@H]1CC(=O)N(CCN2CCOCC2)C1)C1CCOCC1	ZINC000261818291	483308544	/nfs/dbraw/zinc/30/85/44/483308544.db2.gz	PFMGQQAFOBZPEJ-ZBFHGGJFSA-N	0	3	354.451	-1.210	10	0		FAAEHN
N[C@H](C(=O)N1CCN(CC(=O)N2CCOCC2)CC1)C1CCOCC1	ZINC000262141413	483308391	/nfs/dbraw/zinc/30/83/91/483308391.db2.gz	XDRIJCNBRLZVDP-INIZCTEOSA-N	0	3	354.451	-1.257	10	0		FAAEHN
N[C@@H](C(=O)N1CCN(CC(=O)N2CCOCC2)CC1)C1CCOCC1	ZINC000262141415	483308023	/nfs/dbraw/zinc/30/80/23/483308023.db2.gz	XDRIJCNBRLZVDP-MRXNPFEDSA-N	0	3	354.451	-1.257	10	0		FAAEHN
CC(C)[C@H](N)C(=O)NCC(=O)N1CCN(c2ccc3nncn3n2)CC1	ZINC000263252949	483589905	/nfs/dbraw/zinc/58/99/05/483589905.db2.gz	PPERXLREWCCHGA-HNNXBMFYSA-N	0	3	360.422	-1.128	10	0		FAAEHN