smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ncnc2ncn(CCOC[P@](=O)([O-])O)c21	ZINC000005941473	170159983	/nfs/dbraw/zinc/15/99/83/170159983.db2.gz	KWRDJWFJFVMQRY-UHFFFAOYSA-N	-1	1	273.189	-0.440	1	0		CBAFMM
C[C@@H](C(=O)[O-])c1nn(C)c2nc(N)[nH]c(=O)c2c1=O	ZINC000039233407	174166696	/nfs/dbraw/zinc/16/66/96/174166696.db2.gz	XUKTUWRGSZSUGO-GSVOUGTGSA-N	-1	1	265.229	-0.801	1	0	in-vitro	CBAFMM
[NH3+][C@@H](CCSCCOC[P@](=O)([O-])O)C(=O)[O-]	ZINC000040565470	174337249	/nfs/dbraw/zinc/33/72/49/174337249.db2.gz	FYPKAPNPOLNLQI-LURJTMIESA-N	-1	1	273.247	-0.327	1	0		CBAFMM
CSCCC(NC(=O)[C@H](N)[C@H](C)O)C(=O)[O-]	ZINC000100388302	574418252	/nfs/dbraw/zinc/41/82/52/574418252.db2.gz	MPGSNAIVKCKPNO-CAHLUQPWSA-N	-1	1	250.320	-0.151	1	0	endogenous,in-vitro	CBAFMM
Nc1cc2ncn(CCOC[P@](=O)([O-])O)c2c(=O)[nH]1	ZINC000096901778	185127591	/nfs/dbraw/zinc/12/75/91/185127591.db2.gz	FXMLFSBKBVSZSR-UHFFFAOYSA-N	-1	1	288.200	-0.541	1	0		CBAFMM
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000005881895	560203738	/nfs/dbraw/zinc/20/37/38/560203738.db2.gz	NYVWCRXGMKGTQZ-MNOVXSKESA-N	-1	1	294.311	-0.468	1	0	in-vitro	CBAFMM
[NH3+][C@H](Cc1c[nH]cn1)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486978	574415913	/nfs/dbraw/zinc/41/59/13/574415913.db2.gz	ZEKHAUDCFRBDFW-SSDOTTSWSA-N	-1	1	284.272	-0.454	1	0	endogenous,in-vitro	CBAFMM
Cc1cn(CCO[C@H](C)C[P@](=O)([O-])O)c(=O)[nH]c1=O	ZINC000072177546	176334313	/nfs/dbraw/zinc/33/43/13/176334313.db2.gz	TXZYDRYANYUIEM-MRVPVSSYSA-N	-1	1	292.228	-0.572	1	0		CBAFMM
O=C([O-])[C@H](Cc1cnc[nH]1)N1C(=O)[C@@H]2CSC[C@@H]2C1=O	ZINC000049110690	526306888	/nfs/dbraw/zinc/30/68/88/526306888.db2.gz	ALVPQQSWBNGNKL-YIZRAAEISA-N	-1	1	295.320	-0.247	1	0		CBAFMM
C[C@@H](O)[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000003014488	574411938	/nfs/dbraw/zinc/41/19/38/574411938.db2.gz	IQHUITKNHOKGFC-IEBDPFPHSA-N	-1	1	266.297	-0.493	1	0	endogenous,in-vitro	CBAFMM
C[C@@H](O)[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000050027190	574414933	/nfs/dbraw/zinc/41/49/33/574414933.db2.gz	WCRFXRIWBFRZBR-ONOSFVFSSA-N	-1	1	282.296	-0.788	1	0	endogenous,in-vitro	CBAFMM
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000100386574	574417624	/nfs/dbraw/zinc/41/76/24/574417624.db2.gz	GTIASILWVZVLKM-ZETCQYMHSA-N	-1	1	284.272	-0.454	1	0	endogenous,in-vitro	CBAFMM
C[C@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000034382704	571751979	/nfs/dbraw/zinc/75/19/79/571751979.db2.gz	WCRFXRIWBFRZBR-SWPVVBRQSA-N	-1	1	282.296	-0.788	1	0	endogenous,in-man	CBAFMM
[NH3+][C@@H](CC(=O)[O-])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000069486530	574415721	/nfs/dbraw/zinc/41/57/21/574415721.db2.gz	PYVHTCWXTWUMMP-LURJTMIESA-N	-1	1	270.245	-0.845	1	0	endogenous,in-vitro	CBAFMM
[NH3+][C@H](CCC(=O)[O-])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000100386571	574417602	/nfs/dbraw/zinc/41/76/02/574417602.db2.gz	GTIASILWVZVLKM-SSDOTTSWSA-N	-1	1	284.272	-0.454	1	0	endogenous,in-vitro	CBAFMM
CC(=O)N[C@@H](CCC1=c2ccccc2=NC1)C(=O)[O-]	ZINC000095743599	185025639	/nfs/dbraw/zinc/02/56/39/185025639.db2.gz	GULGZZCUKYGQNJ-ZDUSSCGKSA-N	-1	1	260.293	-0.160	2	0		CBAFMM
Nc1ncnc2c1ncn2OCC/C=C/[P@](=O)([O-])O	ZINC000005941393	170159617	/nfs/dbraw/zinc/15/96/17/170159617.db2.gz	NDUZBIYAVVGZQH-DUXPYHPUSA-N	-1	1	285.200	-0.081	1	0		CBAFMM
[NH3+][C@@H](CC[P@](=O)([O-])C[C@H]1CCOC1=O)C(=O)[O-]	ZINC000049109937	527330785	/nfs/dbraw/zinc/33/07/85/527330785.db2.gz	SKGNYEKKZWGOBE-RQJHMYQMSA-N	-1	1	265.202	-0.378	1	0		CBAFMM
C[C@H](O)[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000050027694	574415132	/nfs/dbraw/zinc/41/51/32/574415132.db2.gz	WCRFXRIWBFRZBR-WHGOUJPWSA-N	-1	1	282.296	-0.788	1	0	endogenous,in-vitro	CBAFMM
O=C([O-])C1=CCCN(Cc2cc(=O)[nH]c(=O)[nH]2)C1	ZINC000096913201	185128923	/nfs/dbraw/zinc/12/89/23/185128923.db2.gz	JBRVFJXWHUSEEJ-UHFFFAOYSA-N	-1	1	251.242	-0.720	1	0		CBAFMM
Cc1cn([C@H]2CO[C@@H](CO[P@H](=O)[O-])O2)c(=O)[nH]c1=O	ZINC000006521277	170209382	/nfs/dbraw/zinc/20/93/82/170209382.db2.gz	CKSMRQXIDNMMCS-RNFRBKRXSA-N	-1	1	292.184	-0.885	1	0		CBAFMM
Cc1cn(CCO[C@@H](C)C[P@](=O)([O-])O)c(=O)[nH]c1=O	ZINC000072177545	176334166	/nfs/dbraw/zinc/33/41/66/176334166.db2.gz	TXZYDRYANYUIEM-QMMMGPOBSA-N	-1	1	292.228	-0.572	1	0		CBAFMM
CSCC[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[O-]	ZINC000050027180	571766494	/nfs/dbraw/zinc/76/64/94/571766494.db2.gz	APIDTRXFGYOLLH-QYNIQEEDSA-N	-1	1	250.320	-0.983	1	0	endogenous,in-vitro	CBAFMM
N[C@H](CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100388067	574418094	/nfs/dbraw/zinc/41/80/94/574418094.db2.gz	GZYSQCNCKXADAD-SECBINFHSA-N	-1	1	268.269	-0.344	1	0	endogenous,in-vitro	CBAFMM
CSCC[C@@H](NC(=O)[C@@H](N)[C@H](C)O)C(=O)[O-]	ZINC000069486067	574415652	/nfs/dbraw/zinc/41/56/52/574415652.db2.gz	APIDTRXFGYOLLH-XVMARJQXSA-N	-1	1	250.320	-0.983	1	0	endogenous,in-vitro	CBAFMM
[NH3+][C@H](Cc1cnc[nH]1)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069486963	574415924	/nfs/dbraw/zinc/41/59/24/574415924.db2.gz	RLJSEGMSBCMIFN-ZCFIWIBFSA-N	-1	1	270.245	-0.845	1	0	endogenous,in-vitro	CBAFMM
C[C@H](C(=O)[O-])c1nn(C)c2nc(N)[nH]c(=O)c2c1=O	ZINC000039233406	174166720	/nfs/dbraw/zinc/16/67/20/174166720.db2.gz	XUKTUWRGSZSUGO-VKHMYHEASA-N	-1	1	265.229	-0.801	1	0		CBAFMM
C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)[O-]	ZINC000013520739	560218379	/nfs/dbraw/zinc/21/83/79/560218379.db2.gz	FPTXMUIBLMGTQH-ONGXEEELSA-N	-1	1	293.323	-0.738	1	0	in-vitro	CBAFMM
[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000002047203	571682448	/nfs/dbraw/zinc/68/24/48/571682448.db2.gz	LNCFUHAPNTYMJB-DTWKUNHWSA-N	-1	1	252.274	-0.645	1	0	endogenous,in-man	CBAFMM
C[C@@H](O)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000003913404	571684086	/nfs/dbraw/zinc/68/40/86/571684086.db2.gz	IQHUITKNHOKGFC-DVVUODLYSA-N	-1	1	266.297	-0.493	1	0	endogenous,in-man	CBAFMM
NCC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)[O-]	ZINC000045334820	175360876	/nfs/dbraw/zinc/36/08/76/175360876.db2.gz	RPNJGQJOKPCUOR-NSHDSACASA-N	-1	1	291.307	-0.901	1	0		CBAFMM
Cc1cn([C@H]2CC[N@@H+](CP(=O)([O-])[O-])C2)c(=O)[nH]c1=O	ZINC000045389018	175373618	/nfs/dbraw/zinc/37/36/18/175373618.db2.gz	BTJHOZXEILIZQP-QMMMGPOBSA-N	-1	1	289.228	-0.773	1	0		CBAFMM
Cc1cn([C@H]2CCN(C[P@@](=O)([O-])O)C2)c(=O)[nH]c1=O	ZINC000045389018	175373620	/nfs/dbraw/zinc/37/36/20/175373620.db2.gz	BTJHOZXEILIZQP-QMMMGPOBSA-N	-1	1	289.228	-0.773	1	0		CBAFMM
Cc1cn([C@H]2CCN(C[P@](=O)([O-])O)C2)c(=O)[nH]c1=O	ZINC000045389018	175373621	/nfs/dbraw/zinc/37/36/21/175373621.db2.gz	BTJHOZXEILIZQP-QMMMGPOBSA-N	-1	1	289.228	-0.773	1	0		CBAFMM
Cc1nc2c(cnn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[n-]1	ZINC000049113184	527102743	/nfs/dbraw/zinc/10/27/43/527102743.db2.gz	HVMCGQJTVDFXOS-NKIIXMILSA-N	-1	1	298.324	-0.965	1	0		CBAFMM
CC(=O)N[C@H](CCC1=c2ccccc2=NC1)C(=O)[O-]	ZINC000095743600	185025410	/nfs/dbraw/zinc/02/54/10/185025410.db2.gz	GULGZZCUKYGQNJ-CYBMUJFWSA-N	-1	1	260.293	-0.160	2	0		CBAFMM
[NH3+][C@H](CCSCCOC[P@](=O)([O-])O)C(=O)[O-]	ZINC000040565472	174337155	/nfs/dbraw/zinc/33/71/55/174337155.db2.gz	FYPKAPNPOLNLQI-ZCFIWIBFSA-N	-1	1	273.247	-0.327	1	0		CBAFMM
CSCC[C@@H](NC(=O)[C@H](N)[C@H](C)O)C(=O)[O-]	ZINC000050027678	574415066	/nfs/dbraw/zinc/41/50/66/574415066.db2.gz	APIDTRXFGYOLLH-RRKCRQDMSA-N	-1	1	250.320	-0.983	1	0	endogenous,in-vitro	CBAFMM
C[C@@H](O)[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000033949506	574414137	/nfs/dbraw/zinc/41/41/37/574414137.db2.gz	IQHUITKNHOKGFC-FBIMIBRVSA-N	-1	1	266.297	-0.493	1	0	endogenous,in-vitro	CBAFMM
[NH3+][C@H](CC(=O)[O-])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000069486525	574415708	/nfs/dbraw/zinc/41/57/08/574415708.db2.gz	PYVHTCWXTWUMMP-ZCFIWIBFSA-N	-1	1	270.245	-0.845	1	0	endogenous,in-vitro	CBAFMM
Cc1cn([C@@H]2CC[N@@H+](CP(=O)([O-])[O-])C2)c(=O)[nH]c1=O	ZINC000045389014	175374270	/nfs/dbraw/zinc/37/42/70/175374270.db2.gz	BTJHOZXEILIZQP-MRVPVSSYSA-N	-1	1	289.228	-0.773	1	0		CBAFMM
Cc1cn([C@@H]2CCN(C[P@@](=O)([O-])O)C2)c(=O)[nH]c1=O	ZINC000045389014	175374271	/nfs/dbraw/zinc/37/42/71/175374271.db2.gz	BTJHOZXEILIZQP-MRVPVSSYSA-N	-1	1	289.228	-0.773	1	0		CBAFMM
Cc1cn([C@@H]2CCN(C[P@](=O)([O-])O)C2)c(=O)[nH]c1=O	ZINC000045389014	175374272	/nfs/dbraw/zinc/37/42/72/175374272.db2.gz	BTJHOZXEILIZQP-MRVPVSSYSA-N	-1	1	289.228	-0.773	1	0		CBAFMM
CSCCC(NC(=O)[C@H](N)[C@@H](C)O)C(=O)[O-]	ZINC000100388300	574418234	/nfs/dbraw/zinc/41/82/34/574418234.db2.gz	MPGSNAIVKCKPNO-IYSWYEEDSA-N	-1	1	250.320	-0.151	1	0	endogenous,in-vitro	CBAFMM
C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000034382705	571751599	/nfs/dbraw/zinc/75/15/99/571751599.db2.gz	WCRFXRIWBFRZBR-GGVZMXCHSA-N	-1	1	282.296	-0.788	1	0	endogenous,in-man	CBAFMM
[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486979	574415944	/nfs/dbraw/zinc/41/59/44/574415944.db2.gz	ZEKHAUDCFRBDFW-ZETCQYMHSA-N	-1	1	284.272	-0.454	1	0	endogenous,in-vitro	CBAFMM
N[C@@H](CO)C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000100388020	574418112	/nfs/dbraw/zinc/41/81/12/574418112.db2.gz	SIZWVTNDVDPCDI-VIFPVBQESA-N	-1	1	252.270	-0.050	1	0	endogenous,in-vitro	CBAFMM
Nc1ncnc2c1ncn2C[C@H](/C=C/[P@](=O)([O-])O)CO	ZINC000005941356	170159791	/nfs/dbraw/zinc/15/97/91/170159791.db2.gz	PBUWHWYLEDNCMN-HIXXPVPXSA-N	-1	1	299.227	-0.292	1	0		CBAFMM
CSCCC(NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[O-]	ZINC000100388307	574418244	/nfs/dbraw/zinc/41/82/44/574418244.db2.gz	MPGSNAIVKCKPNO-VDTYLAMSSA-N	-1	1	250.320	-0.151	1	0	endogenous,in-vitro	CBAFMM
Cc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]c1=S	ZINC000016928960	351345605	/nfs/dbraw/zinc/34/56/05/351345605.db2.gz	AVKSPBJBGGHUMW-RNJXMRFFSA-N	-1	1	258.299	-0.145	2	0		CBAFMM
CN1C(=O)Nc2ccc(N)cc2[C@]12NC(=O)[N-]C2=O	ZINC000013455911	170551492	/nfs/dbraw/zinc/55/14/92/170551492.db2.gz	GKOMMDVWZZAQRR-NSHDSACASA-N	-1	1	261.241	-0.262	1	0		CBAFMM
C[C@H](C[P@](=O)([O-])O)OCCn1ccc(N)nc1=O	ZINC000072177431	176334234	/nfs/dbraw/zinc/33/42/34/176334234.db2.gz	IJDHAQBDHWDBSU-SSDOTTSWSA-N	-1	1	277.217	-0.592	1	0		CBAFMM
[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069486967	574415935	/nfs/dbraw/zinc/41/59/35/574415935.db2.gz	RLJSEGMSBCMIFN-LURJTMIESA-N	-1	1	270.245	-0.845	1	0	endogenous,in-vitro	CBAFMM
N[C@H](CO)C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000100388016	574418114	/nfs/dbraw/zinc/41/81/14/574418114.db2.gz	SIZWVTNDVDPCDI-SECBINFHSA-N	-1	1	252.270	-0.050	1	0	endogenous,in-vitro	CBAFMM
CSCC[C@@H](NC(=O)[C@H](N)[C@@H](C)O)C(=O)[O-]	ZINC000069486063	571773368	/nfs/dbraw/zinc/77/33/68/571773368.db2.gz	APIDTRXFGYOLLH-FSDSQADBSA-N	-1	1	250.320	-0.983	1	0	endogenous,in-vitro	CBAFMM
Nc1cc2c(ncn2CCOC[P@](=O)([O-])O)c(N)n1	ZINC000005973886	170164494	/nfs/dbraw/zinc/16/44/94/170164494.db2.gz	JRUXMKVJBBRHTB-UHFFFAOYSA-N	-1	1	287.216	-0.253	1	0		CBAFMM
C[C@@H](C[P@](=O)([O-])O)OCCn1ccc(N)nc1=O	ZINC000072177430	176334278	/nfs/dbraw/zinc/33/42/78/176334278.db2.gz	IJDHAQBDHWDBSU-ZETCQYMHSA-N	-1	1	277.217	-0.592	1	0		CBAFMM
[NH3+][C@@H](CC[P@](=O)([O-])C[C@@H]1CCOC1=O)C(=O)[O-]	ZINC000049109935	527330754	/nfs/dbraw/zinc/33/07/54/527330754.db2.gz	SKGNYEKKZWGOBE-BQBZGAKWSA-N	-1	1	265.202	-0.378	1	0		CBAFMM
C[C@H](O)[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000034382706	571752020	/nfs/dbraw/zinc/75/20/20/571752020.db2.gz	WCRFXRIWBFRZBR-BKDNQFJXSA-N	-1	1	282.296	-0.788	1	0	endogenous,in-man	CBAFMM
N[C@@H](CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100388072	574418110	/nfs/dbraw/zinc/41/81/10/574418110.db2.gz	GZYSQCNCKXADAD-VIFPVBQESA-N	-1	1	268.269	-0.344	1	0	endogenous,in-vitro	CBAFMM
C[C@@H](O)[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000034382707	571751853	/nfs/dbraw/zinc/75/18/53/571751853.db2.gz	WCRFXRIWBFRZBR-PPKCKEKNSA-N	-1	1	282.296	-0.788	1	0	endogenous,in-man	CBAFMM
CSCCC(NC(=O)[C@@H](N)[C@H](C)O)C(=O)[O-]	ZINC000100388311	574418254	/nfs/dbraw/zinc/41/82/54/574418254.db2.gz	MPGSNAIVKCKPNO-FSPLSTOPSA-N	-1	1	250.320	-0.151	1	0	endogenous,in-vitro	CBAFMM
Cc1cn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[n-]c1=S	ZINC000016928952	351345687	/nfs/dbraw/zinc/34/56/87/351345687.db2.gz	AVKSPBJBGGHUMW-PRJMDXOYSA-N	-1	1	258.299	-0.145	2	0		CBAFMM
C[C@@H](O)[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000069486119	574415630	/nfs/dbraw/zinc/41/56/30/574415630.db2.gz	WCRFXRIWBFRZBR-AVPPRXQKSA-N	-1	1	282.296	-0.788	1	0	endogenous,in-vitro	CBAFMM
C[C@H](O)[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000069486122	574415636	/nfs/dbraw/zinc/41/56/36/574415636.db2.gz	WCRFXRIWBFRZBR-XROYCOCOSA-N	-1	1	282.296	-0.788	1	0	endogenous,in-vitro	CBAFMM