smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCC(=O)C(=O)[C@@H](O)CO	38864558	571859186	/nfs/dbraw/zinc/85/91/86/571859186.db2.gz	XGKRNEMNIWHDPL-YFKPBYRVSA-N	0	0	146.142	-1.112	10	10		AACERN
O=C1COC(=O)C1=O	38864191	571860161	/nfs/dbraw/zinc/86/01/61/571860161.db2.gz	YFCAPEGQZXEKKG-UHFFFAOYSA-N	0	0	114.056	-1.319	10	10		AACERN
O=C(CO)C(=O)[C@H](O)[C@@H](O)CO	111461421	571862105	/nfs/dbraw/zinc/86/21/05/571862105.db2.gz	ZJLNMPGCXVVXDR-WVZVXSGGSA-N	0	0	178.140	-3.169	10	10		AACERN
O=C(CO)C(=O)[C@@H](O)[C@H](O)CO	111461420	571862539	/nfs/dbraw/zinc/86/25/39/571862539.db2.gz	ZJLNMPGCXVVXDR-WUJLRWPWSA-N	0	0	178.140	-3.169	10	10		AACERN
O=C(CO)C(=O)[C@@H](O)[C@@H](O)CO	111461418	571864822	/nfs/dbraw/zinc/86/48/22/571864822.db2.gz	ZJLNMPGCXVVXDR-UCORVYFPSA-N	0	0	178.140	-3.169	10	10		AACERN
O=C1COCC(=O)C1=O	15116055	572032379	/nfs/dbraw/zinc/03/23/79/572032379.db2.gz	FEHVEVVZUMSQSR-UHFFFAOYSA-N	0	0	128.083	-1.276	10	10		AACERN
NC=C1C(=O)NC(=S)NC1=O	33846201	572038983	/nfs/dbraw/zinc/03/89/83/572038983.db2.gz	JESGXIMAVOCUGQ-UHFFFAOYSA-N	0	0	171.181	-1.640	10	10		AACERN
O=CC(=O)C(=O)C=O	34156538	572059700	/nfs/dbraw/zinc/05/97/00/572059700.db2.gz	OURVMEXCDVXLPR-UHFFFAOYSA-N	0	0	114.056	-1.478	10	10		AACERN
O=C1C=c2[nH]c(=O)[nH]c2=CC1=O	34108213	572054963	/nfs/dbraw/zinc/05/49/63/572054963.db2.gz	QMPJDJFBALWXAB-UHFFFAOYSA-N	0	0	164.120	-2.584	10	10		AACERN
O=C1C=c2ccc(=O)oc2=CC1=O	34349853	572074638	/nfs/dbraw/zinc/07/46/38/572074638.db2.gz	BDTYTCHUEIBJHC-UHFFFAOYSA-N	0	0	176.127	-1.647	10	10		AACERN
O=C1C(=O)[C@]2(O)C(=O)[C@]12O	16955511	572085099	/nfs/dbraw/zinc/08/50/99/572085099.db2.gz	DVHRUQXEFQGOGC-SYDPRGILSA-N	0	0	142.066	-2.817	10	10		AACERN
COC1=NN(C)C(=O)C1=O	34538523	572090333	/nfs/dbraw/zinc/09/03/33/572090333.db2.gz	TUYHSXGLRRBCBG-UHFFFAOYSA-N	0	0	142.114	-1.013	10	10		AACERN
O=C(CO)C(=O)CO	34582269	572095820	/nfs/dbraw/zinc/09/58/20/572095820.db2.gz	GJCZUCLKDGABDS-UHFFFAOYSA-N	0	0	118.088	-1.891	10	10		AACERN
CN(C)C1=NN(C)C(=O)C1=O	34751528	572106948	/nfs/dbraw/zinc/10/69/48/572106948.db2.gz	FMQKEBGYJUJBCG-UHFFFAOYSA-N	0	0	155.157	-1.097	10	10		AACERN
C[C@H](O)C(=O)C(=O)[C@@H](C)O	35287651	572148559	/nfs/dbraw/zinc/14/85/59/572148559.db2.gz	MLOYTUCDJQWVSY-ZXZARUISSA-N	0	0	146.142	-1.114	10	10		AACERN
COC(=O)CC(=O)C(O)=CC(N)=O	238318422	572558198	/nfs/dbraw/zinc/55/81/98/572558198.db2.gz	MGBWOQXSIZQFBL-UHFFFAOYSA-N	0	0	187.151	-1.437	10	10		AACERN
C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=S	307662930	572680259	/nfs/dbraw/zinc/68/02/59/572680259.db2.gz	WWPRMQSMBRFAPZ-OMMKOOBNSA-N	0	0	180.225	-1.550	10	10		AACERN
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=S	307929518	572779431	/nfs/dbraw/zinc/77/94/31/572779431.db2.gz	ABXYOVCSAGTJAC-OMMKOOBNSA-N	0	0	196.224	-2.578	10	10		AACERN
CS(C)(=O)=CC(N)=O	104643805	573115989	/nfs/dbraw/zinc/11/59/89/573115989.db2.gz	BZGGGBZUHGEROF-UHFFFAOYSA-N	0	0	135.188	-1.182	10	10		AACERN
Nc1[nH]ccc(=O)c1O	104653373	573126639	/nfs/dbraw/zinc/12/66/39/573126639.db2.gz	CECMVMIHQKWEPG-RXMQYKEDSA-N	0	0	126.115	-1.116	10	10		AACERN
Nc1[nH]ccc(=O)c1O	104653371	573127069	/nfs/dbraw/zinc/12/70/69/573127069.db2.gz	CECMVMIHQKWEPG-YFKPBYRVSA-N	0	0	126.115	-1.116	10	10		AACERN
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=S	115847491	573221138	/nfs/dbraw/zinc/22/11/38/573221138.db2.gz	WWPRMQSMBRFAPZ-BXKVDMCESA-N	0	0	180.225	-1.550	10	10		AACERN
CN1CC(=O)C(=O)C1=O	238327639	573265022	/nfs/dbraw/zinc/26/50/22/573265022.db2.gz	KSBBBSQUBKDEAV-UHFFFAOYSA-N	0	0	127.099	-1.403	10	10		AACERN
CO[C@@H]1CN(C)C(=O)C(=O)C1=O	238329903	573269132	/nfs/dbraw/zinc/26/91/32/573269132.db2.gz	SHAXJOVYYDKEDS-SCSAIBSYSA-N	0	0	171.152	-1.388	10	10		AACERN
CN(C)C=C1C(=O)NC(=S)NC1=O	238325215	573291190	/nfs/dbraw/zinc/29/11/90/573291190.db2.gz	MGBXJSQEAHCKES-UHFFFAOYSA-N	0	0	199.235	-1.037	10	10		AACERN
CC(=O)C(=O)Cn1ccc(=O)[nH]c1=O	238044254	573721555	/nfs/dbraw/zinc/72/15/55/573721555.db2.gz	VTOGOKDXNRZEML-UHFFFAOYSA-N	0	0	196.162	-1.305	10	10		AACERN
Nc1c(O)n2c(O)c(N)c(=O)n2c1=O	238547705	573860516	/nfs/dbraw/zinc/86/05/16/573860516.db2.gz	OEKORPVTMDVFAF-UHFFFAOYSA-N	0	0	198.138	-3.706	10	10		AACERN
O=C1C=c2cc[nH]c2=CC1=O	1530228	342946594	/nfs/dbraw/zinc/94/65/94/342946594.db2.gz	IGGVVGHJSQSLFO-UHFFFAOYSA-N	0	0	147.133	-1.273	10	10	endogenous,in-man	AACERN
C=c1c(=O)n2c(c(=O)n1C)=CCC2	39114140	166226186	/nfs/dbraw/zinc/22/61/86/166226186.db2.gz	YVSDONURQUPYGD-UHFFFAOYSA-N	0	0	178.191	-1.859	10	10		AACERN
CC(=O)N1CC(=O)C(=O)C1	105728538	166258211	/nfs/dbraw/zinc/25/82/11/166258211.db2.gz	WJEATTDHLHTRLL-UHFFFAOYSA-N	0	0	141.126	-1.013	10	10		AACERN
COC(=O)C1=NN(C)C(=O)C1=O	34538527	168083574	/nfs/dbraw/zinc/08/35/74/168083574.db2.gz	ZJRAHWWCJCLWTO-UHFFFAOYSA-N	0	0	170.124	-1.444	10	10		AACERN
C[C@@H](O)C(=O)C(=O)[C@@H](C)O	35287652	168388199	/nfs/dbraw/zinc/38/81/99/168388199.db2.gz	MLOYTUCDJQWVSY-QWWZWVQMSA-N	0	0	146.142	-1.114	10	10		AACERN
C[C@@H](O)C(=O)C(=O)CO	95923563	168388204	/nfs/dbraw/zinc/38/82/04/168388204.db2.gz	JGOHUOVWQKZOHS-GSVOUGTGSA-N	0	0	132.115	-1.502	10	10		AACERN
C[C@H](O)C(=O)C(=O)CO	95923562	168573328	/nfs/dbraw/zinc/57/33/28/168573328.db2.gz	JGOHUOVWQKZOHS-VKHMYHEASA-N	0	0	132.115	-1.502	10	10		AACERN
NNC=C1C(=O)NC(=S)NC1=O	82151689	169236530	/nfs/dbraw/zinc/23/65/30/169236530.db2.gz	UTYALMREDMLJOC-UHFFFAOYSA-N	0	0	186.196	-2.136	10	10		AACERN
O=C(CO)C(=O)C[C@H](O)CO	145994012	169320265	/nfs/dbraw/zinc/32/02/65/169320265.db2.gz	OKVIFNQBEGMUGM-BYPYZUCNSA-N	0	0	162.141	-2.140	10	10		AACERN
O=C(CO)C(=O)[C@H](O)[C@H](O)CO	100124170	169320989	/nfs/dbraw/zinc/32/09/89/169320989.db2.gz	ZJLNMPGCXVVXDR-NQXXGFSBSA-N	0	0	178.140	-3.169	10	10		AACERN
Oc1c[nH]cc1O	105573628	169378045	/nfs/dbraw/zinc/37/80/45/169378045.db2.gz	BHDAVTMCXVRKAS-UHFFFAOYSA-N	0	0	99.089	-1.272	10	10		AACERN
O=C1NNC(=S)NN1	33487769	169388165	/nfs/dbraw/zinc/38/81/65/169388165.db2.gz	ZAVALQPJPYQJHP-UHFFFAOYSA-N	0	0	132.148	-1.407	10	10		AACERN
CC(=O)C(=O)[C@H](O)CO	1532387	170997783	/nfs/dbraw/zinc/99/77/83/170997783.db2.gz	UYTRITJAZOPLCZ-SCSAIBSYSA-N	0	0	132.115	-1.502	10	10	in-vitro,metabolite	AACERN
CN1C(=O)C(=CNN)C(=O)N(C)C1=O	17083505	171031005	/nfs/dbraw/zinc/03/10/05/171031005.db2.gz	QCMUVDWCZRNPFI-UHFFFAOYSA-N	0	0	198.182	-1.616	10	10		AACERN
CC(=O)C(=O)[C@H](O)C(O)O	28523457	171047822	/nfs/dbraw/zinc/04/78/22/171047822.db2.gz	VSUSEJHCCDOGPV-BYPYZUCNSA-N	0	0	148.114	-2.184	10	10		AACERN
CC(=O)C(=O)[C@H](O)[C@H](C)O	35287653	171059345	/nfs/dbraw/zinc/05/93/45/171059345.db2.gz	AIPDLMFOMKZWOH-WVZVXSGGSA-N	0	0	146.142	-1.114	10	10		AACERN
CC(=O)C(=O)C(=O)C=O	39068311	171073056	/nfs/dbraw/zinc/07/30/56/171073056.db2.gz	KDLDWLXQVYMIBX-UHFFFAOYSA-N	0	0	128.083	-1.088	10	10		AACERN
CC(=O)C(=O)[C@@H](O)[C@@H](C)O	73160116	171110935	/nfs/dbraw/zinc/11/09/35/171110935.db2.gz	AIPDLMFOMKZWOH-WUJLRWPWSA-N	0	0	146.142	-1.114	10	10		AACERN
CC(=O)C(=O)[C@H](O)[C@@H](C)O	73223025	171111679	/nfs/dbraw/zinc/11/16/79/171111679.db2.gz	AIPDLMFOMKZWOH-NQXXGFSBSA-N	0	0	146.142	-1.114	10	10		AACERN
CC(=O)C(=O)[C@@H](O)CO	100073273	171143845	/nfs/dbraw/zinc/14/38/45/171143845.db2.gz	UYTRITJAZOPLCZ-BYPYZUCNSA-N	0	0	132.115	-1.502	10	10	in-vitro	AACERN
CC(=O)C(=O)[C@@H](O)[C@H](C)O	101465182	171146023	/nfs/dbraw/zinc/14/60/23/171146023.db2.gz	AIPDLMFOMKZWOH-UCORVYFPSA-N	0	0	146.142	-1.114	10	10		AACERN
OC(O)[C@@]1(O)C=C[C@H](O)O1	238697056	344819552	/nfs/dbraw/zinc/81/95/52/344819552.db2.gz	LHALRXMMPHRPFC-NQXXGFSBSA-N	0	0	148.114	-2.110	10	10		AACERN
OC(O)[C@]1(O)C=C[C@@H](O)O1	238695300	344819600	/nfs/dbraw/zinc/81/96/00/344819600.db2.gz	LHALRXMMPHRPFC-UCORVYFPSA-N	0	0	148.114	-2.110	10	10		AACERN
OC(O)[C@]1(O)C=C[C@H](O)O1	238695290	344819718	/nfs/dbraw/zinc/81/97/18/344819718.db2.gz	LHALRXMMPHRPFC-WUJLRWPWSA-N	0	0	148.114	-2.110	10	10		AACERN
OC(O)[C@@]1(O)C=C[C@@H](O)O1	238697067	344819766	/nfs/dbraw/zinc/81/97/66/344819766.db2.gz	LHALRXMMPHRPFC-WVZVXSGGSA-N	0	0	148.114	-2.110	10	10		AACERN
N#[N+]c1nc[n-]c1C(N)=O	83317813	351644361	/nfs/dbraw/zinc/64/43/61/351644361.db2.gz	IKZLMSPFYNDYIL-UHFFFAOYSA-N	0	0	137.102	-1.417	10	10		AACERN
Cn1cnc2c1=CC(=O)C(=O)C=2	238528347	573804049	/nfs/dbraw/zinc/80/40/49/573804049.db2.gz	JIWDOBRUXSZSFD-UHFFFAOYSA-N	0	0	162.148	-1.867	10	10		AACERN
NC1=C(O)C(O)=C1N	79455893	572089496	/nfs/dbraw/zinc/08/94/96/572089496.db2.gz	DSYGTZHXERYDBE-XIXRPRMCSA-N	0	0	114.104	-2.207	10	10		AACERN
CO[C@H]1CN(C)C(=O)C(=O)C1=O	238357992	573333816	/nfs/dbraw/zinc/33/38/16/573333816.db2.gz	SHAXJOVYYDKEDS-BYPYZUCNSA-N	0	0	171.152	-1.388	10	10		AACERN
CCC(=O)C(=O)[C@H](O)CO	101948183	573885403	/nfs/dbraw/zinc/88/54/03/573885403.db2.gz	XGKRNEMNIWHDPL-RXMQYKEDSA-N	0	0	146.142	-1.112	10	10		AACERN