smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCn1cc[n+](CC(P(=O)([O-])[O-])P(=O)([O-])[O-])c1	ZINC000095589450	185014557	/nfs/dbraw/zinc/01/45/57/185014557.db2.gz	ZHGCZVMLHXWWLN-UHFFFAOYSA-O	-3	3	299.180	-0.133	1	0		CBAFHL
CC(C)[C@@H](N)C(=O)N[C@H](C(=O)[O-])/C(Cl)=C/C(=O)[O-]	ZINC000005761309	560202958	/nfs/dbraw/zinc/20/29/58/560202958.db2.gz	LIRMHXHUVGJKBB-RGEPLVOSSA-N	-2	3	278.692	-0.254	1	0	in-vitro	CBAFHL
CCn1cc[n+](CC(P(=O)([O-])[O-])P(=O)([O-])[O-])c1	ZINC000095592004	185014207	/nfs/dbraw/zinc/01/42/07/185014207.db2.gz	TVTQXNKRCUTKNG-UHFFFAOYSA-O	-3	3	285.153	-0.523	1	0		CBAFHL
N[C@]1(C(=O)[O-])C[C@H](C(=O)[O-])N(Cc2ccccn2)C1	ZINC000029565207	171603960	/nfs/dbraw/zinc/60/39/60/171603960.db2.gz	DBFCNSLCXUQJOU-BXKDBHETSA-N	-2	3	265.269	-0.477	1	0		CBAFHL
CC(C)[C@H](N)C(=O)N[C@@H](C(=O)[O-])/C(Cl)=C/C(=O)[O-]	ZINC000013368056	560214957	/nfs/dbraw/zinc/21/49/57/560214957.db2.gz	LIRMHXHUVGJKBB-CDGHSHMBSA-N	-2	3	278.692	-0.254	1	0	in-vitro	CBAFHL
N[C@@H](CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486825	574415854	/nfs/dbraw/zinc/41/58/54/574415854.db2.gz	CARWHMRMEOGBJA-YFKPBYRVSA-N	-3	3	276.245	-0.555	1	0	endogenous,in-vitro	CBAFHL
N[C@H](Cc1c[nH]cn1)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486978	574415915	/nfs/dbraw/zinc/41/59/15/574415915.db2.gz	ZEKHAUDCFRBDFW-SSDOTTSWSA-N	-2	3	284.272	-0.454	1	0	endogenous,in-vitro	CBAFHL
N[C@H](Cc1cnc[nH]1)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486978	574415916	/nfs/dbraw/zinc/41/59/16/574415916.db2.gz	ZEKHAUDCFRBDFW-SSDOTTSWSA-N	-2	3	284.272	-0.454	1	0	endogenous,in-vitro	CBAFHL
Cc1cn(CCO[C@H](C)CP(=O)([O-])[O-])c(=O)[nH]c1=O	ZINC000072177546	176334314	/nfs/dbraw/zinc/33/43/14/176334314.db2.gz	TXZYDRYANYUIEM-MRVPVSSYSA-N	-2	3	292.228	-0.572	1	0		CBAFHL
CSCCC(NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000069486550	574415752	/nfs/dbraw/zinc/41/57/52/574415752.db2.gz	ZFSNQWWBTMQCBK-RXMQYKEDSA-N	-2	3	264.303	-0.057	1	0	endogenous,in-vitro	CBAFHL
O=P([O-])([O-])C(O)(C[C@@H]1CCCC[NH2+]1)P(=O)([O-])[O-]	ZINC000001536799	560181973	/nfs/dbraw/zinc/18/19/73/560181973.db2.gz	GKUBJNUBGKBXKR-LURJTMIESA-N	-3	3	289.161	-0.480	1	0	in-vitro	CBAFHL
CC(C)[C@@H](N)C(=O)N[C@@H](C(=O)[O-])/C(Cl)=C/C(=O)[O-]	ZINC000013368058	560214962	/nfs/dbraw/zinc/21/49/62/560214962.db2.gz	LIRMHXHUVGJKBB-IZOSAOGQSA-N	-2	3	278.692	-0.254	1	0	in-vitro	CBAFHL
CSCC[C@@H](NC(=O)C[C@H](N)C(=O)[O-])C(=O)[O-]	ZINC000050026847	574414871	/nfs/dbraw/zinc/41/48/71/574414871.db2.gz	JSVOJSPOWNMLHA-NTSWFWBYSA-N	-2	3	264.303	-0.889	1	0	endogenous,in-vitro	CBAFHL
N[C@H](CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(=O)[O-]	ZINC000050027257	574414942	/nfs/dbraw/zinc/41/49/42/574414942.db2.gz	JBYHYGBHQRJGIA-ZJUUUORDSA-N	-2	3	296.279	-0.694	1	0	endogenous,in-vitro	CBAFHL
N[C@@H](CCC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000100386574	574417627	/nfs/dbraw/zinc/41/76/27/574417627.db2.gz	GTIASILWVZVLKM-ZETCQYMHSA-N	-2	3	284.272	-0.454	1	0	endogenous,in-vitro	CBAFHL
N[C@@H](CCC(=O)[O-])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000100386574	574417628	/nfs/dbraw/zinc/41/76/28/574417628.db2.gz	GTIASILWVZVLKM-ZETCQYMHSA-N	-2	3	284.272	-0.454	1	0	endogenous,in-vitro	CBAFHL
O=P([O-])([O-])C(N1CCSCC1)P(=O)([O-])[O-]	ZINC000005848326	170146941	/nfs/dbraw/zinc/14/69/41/170146941.db2.gz	RZULBGMWKROXRP-UHFFFAOYSA-N	-4	3	277.175	-0.326	1	0		CBAFHL
O=C([O-])CNC(=O)c1c(=O)nc2ccccn2c1[O-]	ZINC000068201516	527612576	/nfs/dbraw/zinc/61/25/76/527612576.db2.gz	PCDZHLFMSCQCTD-UHFFFAOYSA-N	-2	3	263.209	-0.786	1	0		CBAFHL
CSCC[C@H](NC(=O)C[C@@H](N)C(=O)[O-])C(=O)[O-]	ZINC000050027253	574414962	/nfs/dbraw/zinc/41/49/62/574414962.db2.gz	JSVOJSPOWNMLHA-RITPCOANSA-N	-2	3	264.303	-0.889	1	0	endogenous,in-vitro	CBAFHL
N[C@@H](CC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000069486530	574415724	/nfs/dbraw/zinc/41/57/24/574415724.db2.gz	PYVHTCWXTWUMMP-LURJTMIESA-N	-2	3	270.245	-0.845	1	0	endogenous,in-vitro	CBAFHL
N[C@H](CCC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000100386571	574417605	/nfs/dbraw/zinc/41/76/05/574417605.db2.gz	GTIASILWVZVLKM-SSDOTTSWSA-N	-2	3	284.272	-0.454	1	0	endogenous,in-vitro	CBAFHL
N[C@H](CCC(=O)[O-])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000100386571	574417606	/nfs/dbraw/zinc/41/76/06/574417606.db2.gz	GTIASILWVZVLKM-SSDOTTSWSA-N	-2	3	284.272	-0.454	1	0	endogenous,in-vitro	CBAFHL
Nc1ncnc2c1ncn2OCC/C=C/P(=O)([O-])[O-]	ZINC000005941393	170159618	/nfs/dbraw/zinc/15/96/18/170159618.db2.gz	NDUZBIYAVVGZQH-DUXPYHPUSA-N	-2	3	285.200	-0.081	1	0		CBAFHL
Cc1ccc[n+](CC(P(=O)([O-])[O-])P(=O)([O-])[O-])c1	ZINC000096900284	185126985	/nfs/dbraw/zinc/12/69/85/185126985.db2.gz	LZNRFDNXLDVLHG-UHFFFAOYSA-O	-3	3	282.149	-0.036	1	0		CBAFHL
O=C([O-])C1=CCCN(Cc2cc(=O)[n-]c(=O)[nH]2)C1	ZINC000096913201	185128924	/nfs/dbraw/zinc/12/89/24/185128924.db2.gz	JBRVFJXWHUSEEJ-UHFFFAOYSA-N	-2	3	251.242	-0.720	1	0		CBAFHL
Cc1cn(CCO[C@@H](C)CP(=O)([O-])[O-])c(=O)[nH]c1=O	ZINC000072177545	176334167	/nfs/dbraw/zinc/33/41/67/176334167.db2.gz	TXZYDRYANYUIEM-QMMMGPOBSA-N	-2	3	292.228	-0.572	1	0		CBAFHL
N[C@@H](CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(=O)[O-]	ZINC000050026820	574414867	/nfs/dbraw/zinc/41/48/67/574414867.db2.gz	JBYHYGBHQRJGIA-UWVGGRQHSA-N	-2	3	296.279	-0.694	1	0	endogenous,in-vitro	CBAFHL
N[C@@H](CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-])C(=O)[O-]	ZINC000050026861	574414859	/nfs/dbraw/zinc/41/48/59/574414859.db2.gz	JBYHYGBHQRJGIA-VHSXEESVSA-N	-2	3	296.279	-0.694	1	0	endogenous,in-vitro	CBAFHL
CSCC[C@@H](NC(=O)C[C@@H](N)C(=O)[O-])C(=O)[O-]	ZINC000050027306	574415022	/nfs/dbraw/zinc/41/50/22/574415022.db2.gz	JSVOJSPOWNMLHA-PHDIDXHHSA-N	-2	3	264.303	-0.889	1	0	endogenous,in-vitro	CBAFHL
N[C@H](Cc1c[nH]cn1)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069486963	574415926	/nfs/dbraw/zinc/41/59/26/574415926.db2.gz	RLJSEGMSBCMIFN-ZCFIWIBFSA-N	-2	3	270.245	-0.845	1	0	endogenous,in-vitro	CBAFHL
N[C@H](Cc1cnc[nH]1)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069486963	574415927	/nfs/dbraw/zinc/41/59/27/574415927.db2.gz	RLJSEGMSBCMIFN-ZCFIWIBFSA-N	-2	3	270.245	-0.845	1	0	endogenous,in-vitro	CBAFHL
N[C@H](CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-])C(=O)[O-]	ZINC000050027320	574415006	/nfs/dbraw/zinc/41/50/06/574415006.db2.gz	JBYHYGBHQRJGIA-NXEZZACHSA-N	-2	3	296.279	-0.694	1	0	endogenous,in-vitro	CBAFHL
CC[C@@H](C)[C@@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000069485820	574415530	/nfs/dbraw/zinc/41/55/30/574415530.db2.gz	SNFUTDLOCQQRQD-ZXFLCMHBSA-N	-2	3	260.290	-0.206	1	0	endogenous,in-man	CBAFHL
N[C@@H](CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486517	574415706	/nfs/dbraw/zinc/41/57/06/574415706.db2.gz	NCWKAJKLYVPYIX-BYPYZUCNSA-N	-3	3	262.218	-0.946	1	0	endogenous,in-vitro	CBAFHL
N[C@H](CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069486806	574415860	/nfs/dbraw/zinc/41/58/60/574415860.db2.gz	MMTLKEJWYPZMFP-SCSAIBSYSA-N	-3	3	262.218	-0.946	1	0	endogenous,in-vitro	CBAFHL
Cc1cn([C@H]2CCN(CP(=O)([O-])[O-])C2)c(=O)[nH]c1=O	ZINC000045389018	175373622	/nfs/dbraw/zinc/37/36/22/175373622.db2.gz	BTJHOZXEILIZQP-QMMMGPOBSA-N	-2	3	289.228	-0.773	1	0		CBAFHL
Nc1ccccc1CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000001911383	581100758	/nfs/dbraw/zinc/10/07/58/581100758.db2.gz	VJXYJONFUZXZJZ-UHFFFAOYSA-N	-4	3	297.140	-0.187	1	0	in-vivo	CBAFHL
CSCCC(NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000069486553	574415750	/nfs/dbraw/zinc/41/57/50/574415750.db2.gz	ZFSNQWWBTMQCBK-YFKPBYRVSA-N	-2	3	264.303	-0.057	1	0	endogenous,in-vitro	CBAFHL
CSCC[C@H](NC(=O)C[C@H](N)C(=O)[O-])C(=O)[O-]	ZINC000013545160	574413342	/nfs/dbraw/zinc/41/33/42/574413342.db2.gz	JSVOJSPOWNMLHA-WDSKDSINSA-N	-2	3	264.303	-0.889	1	0	endogenous,in-vitro	CBAFHL
N[C@H](CC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000069486525	574415711	/nfs/dbraw/zinc/41/57/11/574415711.db2.gz	PYVHTCWXTWUMMP-ZCFIWIBFSA-N	-2	3	270.245	-0.845	1	0	endogenous,in-vitro	CBAFHL
Cc1cn([C@@H]2CCN(CP(=O)([O-])[O-])C2)c(=O)[nH]c1=O	ZINC000045389014	175374273	/nfs/dbraw/zinc/37/42/73/175374273.db2.gz	BTJHOZXEILIZQP-MRVPVSSYSA-N	-2	3	289.228	-0.773	1	0		CBAFHL
[NH3+][C@@H](CC[P@@](=O)([O-])CCP(=O)([O-])[O-])C(=O)[O-]	ZINC000049125589	527331707	/nfs/dbraw/zinc/33/17/07/527331707.db2.gz	VWCVVQHTGLXCCJ-YFKPBYRVSA-N	-3	3	275.134	-0.764	1	0		CBAFHL
[NH3+][C@@H](CC[P@](=O)([O-])CCP(=O)([O-])[O-])C(=O)[O-]	ZINC000049125589	527331710	/nfs/dbraw/zinc/33/17/10/527331710.db2.gz	VWCVVQHTGLXCCJ-YFKPBYRVSA-N	-3	3	275.134	-0.764	1	0		CBAFHL
N[C@@H](Cc1c[nH]cn1)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486979	574415946	/nfs/dbraw/zinc/41/59/46/574415946.db2.gz	ZEKHAUDCFRBDFW-ZETCQYMHSA-N	-2	3	284.272	-0.454	1	0	endogenous,in-vitro	CBAFHL
N[C@@H](Cc1cnc[nH]1)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486979	574415947	/nfs/dbraw/zinc/41/59/47/574415947.db2.gz	ZEKHAUDCFRBDFW-ZETCQYMHSA-N	-2	3	284.272	-0.454	1	0	endogenous,in-vitro	CBAFHL
O=P([O-])([O-])C(CSCCO)P(=O)([O-])[O-]	ZINC000096923788	185130641	/nfs/dbraw/zinc/13/06/41/185130641.db2.gz	IXNDRTCYZCBFNR-UHFFFAOYSA-N	-4	3	266.148	-0.607	1	0		CBAFHL
Nc1ncnc2c1ncn2C[C@H](/C=C/P(=O)([O-])[O-])CO	ZINC000005941356	170159793	/nfs/dbraw/zinc/15/97/93/170159793.db2.gz	PBUWHWYLEDNCMN-HIXXPVPXSA-N	-2	3	299.227	-0.292	1	0		CBAFHL
CC[C@@H](C)[C@@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000069485882	574415528	/nfs/dbraw/zinc/41/55/28/574415528.db2.gz	KTGFOCFYOZQVRJ-ZXFLCMHBSA-N	-2	3	260.290	-0.206	1	0	endogenous,in-vitro	CBAFHL
C[C@H](CP(=O)([O-])[O-])OCCn1ccc(N)nc1=O	ZINC000072177431	176334236	/nfs/dbraw/zinc/33/42/36/176334236.db2.gz	IJDHAQBDHWDBSU-SSDOTTSWSA-N	-2	3	277.217	-0.592	1	0		CBAFHL
CSCC[C@@H](N)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100387564	574417981	/nfs/dbraw/zinc/41/79/81/574417981.db2.gz	BTJUATHKXBZASA-RXMQYKEDSA-N	-2	3	264.303	-0.057	1	0	endogenous,in-vitro	CBAFHL
CC(C)[C@H](N)C(=O)N[C@H](C(=O)[O-])/C(Cl)=C/C(=O)[O-]	ZINC000001545062	560182019	/nfs/dbraw/zinc/18/20/19/560182019.db2.gz	LIRMHXHUVGJKBB-AEDVTNKESA-N	-2	3	278.692	-0.254	1	0	in-vitro	CBAFHL
O=P([O-])([O-])C(O)(C[C@H]1CCCC[NH2+]1)P(=O)([O-])[O-]	ZINC000003780930	560189387	/nfs/dbraw/zinc/18/93/87/560189387.db2.gz	GKUBJNUBGKBXKR-ZCFIWIBFSA-N	-3	3	289.161	-0.480	1	0	in-vitro	CBAFHL
N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069486967	574415937	/nfs/dbraw/zinc/41/59/37/574415937.db2.gz	RLJSEGMSBCMIFN-LURJTMIESA-N	-2	3	270.245	-0.845	1	0	endogenous,in-vitro	CBAFHL
N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069486967	574415938	/nfs/dbraw/zinc/41/59/38/574415938.db2.gz	RLJSEGMSBCMIFN-LURJTMIESA-N	-2	3	270.245	-0.845	1	0	endogenous,in-vitro	CBAFHL
C[C@@H](CP(=O)([O-])[O-])OCCn1ccc(N)nc1=O	ZINC000072177430	176334280	/nfs/dbraw/zinc/33/42/80/176334280.db2.gz	IJDHAQBDHWDBSU-ZETCQYMHSA-N	-2	3	277.217	-0.592	1	0		CBAFHL
N[C@@H](CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069486809	574415840	/nfs/dbraw/zinc/41/58/40/574415840.db2.gz	MMTLKEJWYPZMFP-BYPYZUCNSA-N	-3	3	262.218	-0.946	1	0	endogenous,in-vitro	CBAFHL
CSCC[C@H](N)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100387568	574418015	/nfs/dbraw/zinc/41/80/15/574418015.db2.gz	BTJUATHKXBZASA-YFKPBYRVSA-N	-2	3	264.303	-0.057	1	0	endogenous,in-vitro	CBAFHL
N[C@H](CCS(=O)(=O)CCCCC(=O)[O-])C(=O)[O-]	ZINC000035994552	172427450	/nfs/dbraw/zinc/42/74/50/172427450.db2.gz	JFJYWHSIJLCUCX-SSDOTTSWSA-N	-2	3	267.303	-0.542	1	0		CBAFHL
N[C@H](CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486515	574415728	/nfs/dbraw/zinc/41/57/28/574415728.db2.gz	NCWKAJKLYVPYIX-SCSAIBSYSA-N	-3	3	262.218	-0.946	1	0	endogenous,in-vitro	CBAFHL
N[C@H](CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486823	574415862	/nfs/dbraw/zinc/41/58/62/574415862.db2.gz	CARWHMRMEOGBJA-RXMQYKEDSA-N	-3	3	276.245	-0.555	1	0	endogenous,in-vitro	CBAFHL