smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])C1(C(=O)O)CCCC1	1589766	534482217	/nfs/dbraw/zinc/48/22/17/534482217.db2.gz	YZFOGXKZTWZVFN-UHFFFAOYSA-N	-1	2	158.153	0.716	50	0	in-vitro	ACAALM
C[C@H]1CCC1(C(=O)[O-])C(=O)O	36458714	572210892	/nfs/dbraw/zinc/21/08/92/572210892.db2.gz	OBFAXCYFXUCKIG-BYPYZUCNSA-N	-1	2	158.153	0.572	50	0		ACAALM
C[C@@H]1CCC1(C(=O)[O-])C(=O)O	36458713	572211331	/nfs/dbraw/zinc/21/13/31/572211331.db2.gz	OBFAXCYFXUCKIG-SCSAIBSYSA-N	-1	2	158.153	0.572	50	0		ACAALM
O=C([O-])C(CC1CCC1)C(=O)O	115019567	572600114	/nfs/dbraw/zinc/60/01/14/572600114.db2.gz	BEFGISLZPBHJDH-UHFFFAOYSA-N	-1	2	172.180	0.962	50	0		ACAALM
CC/C(=C/C(=O)O)C(=O)[O-]	5458989	343003159	/nfs/dbraw/zinc/00/31/59/343003159.db2.gz	SASYHUDIOGGZCN-ARJAWSKDSA-N	-1	2	144.126	0.492	50	0		ACAALM
CC(=O)C(C)(C)C(C(=O)[O-])C(=O)O	236553	166235805	/nfs/dbraw/zinc/23/58/05/166235805.db2.gz	PXLBCRXFFXVBRU-UHFFFAOYSA-N	-1	2	188.179	0.387	50	0		ACAALM
CC(C)(C(=O)[O-])C(=O)O	337821	166342206	/nfs/dbraw/zinc/34/22/06/166342206.db2.gz	OREAFAJWWJHCOT-UHFFFAOYSA-N	-1	2	132.115	0.182	50	0	endogenous,in-man	ACAALM
CCCCC(C(=O)[O-])C(=O)O	1587590	166845093	/nfs/dbraw/zinc/84/50/93/166845093.db2.gz	MCRZWYDXIGCFKO-UHFFFAOYSA-N	-1	2	160.169	0.962	50	0	in-vitro	ACAALM
CCC[C@@H](CC(=O)O)C(=O)[O-]	30731341	167038096	/nfs/dbraw/zinc/03/80/96/167038096.db2.gz	QLTZBYGZXPKHLF-YFKPBYRVSA-N	-1	2	160.169	0.962	50	0	in-man	ACAALM
CCC[C@H](CC(=O)O)C(=O)[O-]	2578955	167074814	/nfs/dbraw/zinc/07/48/14/167074814.db2.gz	QLTZBYGZXPKHLF-RXMQYKEDSA-N	-1	2	160.169	0.962	50	0	in-man	ACAALM
CCO[P@@](=O)([O-])O	5575803	167398838	/nfs/dbraw/zinc/39/88/38/167398838.db2.gz	ZJXZSIYSNXKHEA-UHFFFAOYSA-N	-1	2	126.048	0.116	50	0	endogenous,in-man	ACAALM
CCO[P@](=O)([O-])O	5575803	167398841	/nfs/dbraw/zinc/39/88/41/167398841.db2.gz	ZJXZSIYSNXKHEA-UHFFFAOYSA-N	-1	2	126.048	0.116	50	0	endogenous,in-man	ACAALM
COc1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1	35653845	168229131	/nfs/dbraw/zinc/22/91/31/168229131.db2.gz	INGKNNWONGEVCL-UHFFFAOYSA-N	-1	2	197.146	0.487	50	0		ACAALM
COc1ccc([P@@](=O)([O-])O)cc1	2146581	168256724	/nfs/dbraw/zinc/25/67/24/168256724.db2.gz	SCMAYTUWDLAAAO-UHFFFAOYSA-N	-1	2	188.119	0.498	50	0	in-vitro	ACAALM
COc1ccc([P@](=O)([O-])O)cc1	2146581	168256727	/nfs/dbraw/zinc/25/67/27/168256727.db2.gz	SCMAYTUWDLAAAO-UHFFFAOYSA-N	-1	2	188.119	0.498	50	0	in-vitro	ACAALM
C[C@@H](C(=O)[O-])[C@@H]1SC(=O)NC1=O	3637790	168326899	/nfs/dbraw/zinc/32/68/99/168326899.db2.gz	KWHFVHRLIRLOLD-GBXIJSLDSA-N	-1	2	189.192	0.059	50	0		ACAALM
C[C@@H](C(=O)[O-])[C@H]1SC(=O)NC1=O	3637793	168327261	/nfs/dbraw/zinc/32/72/61/168327261.db2.gz	KWHFVHRLIRLOLD-PWNYCUMCSA-N	-1	2	189.192	0.059	50	0		ACAALM
Cn1ncc2c(O)cc(C(=O)[O-])cc21	98209868	169066222	/nfs/dbraw/zinc/06/62/22/169066222.db2.gz	BJFLDJZPVCRZIL-UHFFFAOYSA-N	-1	2	192.174	0.977	50	0		ACAALM
NC([O-])(C(F)(F)F)C(F)(F)F	4240334	169167676	/nfs/dbraw/zinc/16/76/76/169167676.db2.gz	KENSSLIXPGVLRV-UHFFFAOYSA-N	-1	2	183.051	0.758	50	0	in-vitro	ACAALM
NC(=S)n1[n-]c2c(c1=O)CCCC2	18192869	169168212	/nfs/dbraw/zinc/16/82/12/169168212.db2.gz	ZUFCKIDGWRWRSD-UHFFFAOYSA-N	-1	2	197.263	0.559	50	0		ACAALM
[NH3+]C(CCC(=O)[O-])CCC(=O)[O-]	5828384	169168236	/nfs/dbraw/zinc/16/82/36/169168236.db2.gz	DMAJAXIBHLWSQM-UHFFFAOYSA-N	-1	2	175.184	0.043	50	0		ACAALM
Nc1[nH+]c(C(=O)[O-])ccc1C(=O)[O-]	95769067	169304829	/nfs/dbraw/zinc/30/48/29/169304829.db2.gz	OPKSHNQGFFNZBN-UHFFFAOYSA-N	-1	2	182.135	0.060	50	0		ACAALM
O=C(NC1(C(=O)[O-])CC1)C(F)(F)F	39084375	169326179	/nfs/dbraw/zinc/32/61/79/169326179.db2.gz	ZWFYYKVOJQHLTH-UHFFFAOYSA-N	-1	2	197.112	0.282	50	0	in-vitro	ACAALM
O=C([O-])CCc1cc(=O)[nH]o1	3883045	169339249	/nfs/dbraw/zinc/33/92/49/169339249.db2.gz	KUDOVWCIEXGFGN-UHFFFAOYSA-N	-1	2	157.125	0.397	50	0	in-vitro	ACAALM
O=C([O-])COc1ccc[nH+]c1C(=O)[O-]	39090621	169342410	/nfs/dbraw/zinc/34/24/10/169342410.db2.gz	IKCORABULSSLIF-UHFFFAOYSA-N	-1	2	197.146	0.243	50	0		ACAALM
O=C([O-])Cc1ccc[nH+]c1C(=O)[O-]	2558689	169343613	/nfs/dbraw/zinc/34/36/13/169343613.db2.gz	HQPMJFFEXJELOQ-UHFFFAOYSA-N	-1	2	181.147	0.407	50	0	in-vitro	ACAALM
O=C(O)Oc1cccnc1C(=O)[O-]	4473001	169345220	/nfs/dbraw/zinc/34/52/20/169345220.db2.gz	MCHOAPNJQOAGNY-UHFFFAOYSA-N	-1	2	183.119	0.837	50	0		ACAALM
O=C([O-])C1(C(=O)O)CC=CC1	1709940	171001612	/nfs/dbraw/zinc/00/16/12/171001612.db2.gz	GSACUPQMFWTTOU-UHFFFAOYSA-N	-1	2	156.137	0.492	50	0	in-vitro	ACAALM
O=C([O-])C(CC1CC1)C(=O)O	2505327	171005596	/nfs/dbraw/zinc/00/55/96/171005596.db2.gz	NORXNBYHOOVBLX-UHFFFAOYSA-N	-1	2	158.153	0.572	50	0	in-vitro	ACAALM
O=C([O-])C(Nc1ccccc1)C(=O)O	5800069	171018225	/nfs/dbraw/zinc/01/82/25/171018225.db2.gz	JYJYVGOIXPFHNB-UHFFFAOYSA-N	-1	2	195.174	0.636	50	0		ACAALM
O=C([O-])C(C(=O)O)c1ccccc1	8465797	171020980	/nfs/dbraw/zinc/02/09/80/171020980.db2.gz	WWYDYZMNFQIYPT-UHFFFAOYSA-N	-1	2	180.159	0.939	50	0	in-vivo	ACAALM
O=C([O-])C(=O)C=C(O)c1ccccc1	12375863	171025921	/nfs/dbraw/zinc/02/59/21/171025921.db2.gz	JGKFWCXVYCDKDU-UHFFFAOYSA-N	-1	2	192.170	0.913	50	0	in-vitro	ACAALM
O=C([O-])C(C(=O)O)C1CC1	23827495	171043490	/nfs/dbraw/zinc/04/34/90/171043490.db2.gz	YLYNCIPMSVNJBO-UHFFFAOYSA-N	-1	2	144.126	0.182	50	0		ACAALM
O=C([O-])c1[nH+]c2n(c1C(=O)[O-])CCC2	82386097	171168893	/nfs/dbraw/zinc/16/88/93/171168893.db2.gz	DEQCEHQJPHEBJA-UHFFFAOYSA-N	-1	2	196.162	0.226	50	0		ACAALM
COc1ccccc1[P@@](=O)([O-])O	1600105	171173303	/nfs/dbraw/zinc/17/33/03/171173303.db2.gz	QDBZWLAQPHAUGV-UHFFFAOYSA-N	-1	2	188.119	0.498	50	0		ACAALM
COc1ccccc1[P@](=O)([O-])O	1600105	171173304	/nfs/dbraw/zinc/17/33/04/171173304.db2.gz	QDBZWLAQPHAUGV-UHFFFAOYSA-N	-1	2	188.119	0.498	50	0		ACAALM
O=C([O-])c1cccc(C(=O)[O-])[nH+]1	105246	171206742	/nfs/dbraw/zinc/20/67/42/171206742.db2.gz	WJJMNDUMQPNECX-UHFFFAOYSA-N	-1	2	167.120	0.478	50	0	endogenous,world	ACAALM
O=C([O-])C(C(=O)O)[C@H]1C=CCC1	31223	342924218	/nfs/dbraw/zinc/92/42/18/342924218.db2.gz	SHRHINXZYCBOBA-YFKPBYRVSA-N	-1	2	170.164	0.738	50	0		ACAALM
O=C([O-])C(C(=O)O)[C@@H]1C=CCC1	31224	342924237	/nfs/dbraw/zinc/92/42/37/342924237.db2.gz	SHRHINXZYCBOBA-RXMQYKEDSA-N	-1	2	170.164	0.738	50	0		ACAALM
CCC(C(=O)[O-])C(=O)O	388046	342935745	/nfs/dbraw/zinc/93/57/45/342935745.db2.gz	UKFXDFUAPNAMPJ-UHFFFAOYSA-N	-1	2	132.115	0.182	50	0	endogenous,in-man	ACAALM
O=C([O-])C1(C(=O)O)CCC1	404340	342938473	/nfs/dbraw/zinc/93/84/73/342938473.db2.gz	CCQPAEQGAVNNIA-UHFFFAOYSA-N	-1	2	144.126	0.326	50	0	investigational	ACAALM
CCC(CC)(C(=O)[O-])C(=O)O	407093	342938786	/nfs/dbraw/zinc/93/87/86/342938786.db2.gz	LTMRRSWNXVJMBA-UHFFFAOYSA-N	-1	2	160.169	0.962	50	0	in-vitro	ACAALM
CCC(C)(C(=O)[O-])C(=O)O	1587896	342949617	/nfs/dbraw/zinc/94/96/17/342949617.db2.gz	OGAFKQWRXQJXJD-UHFFFAOYSA-N	-1	2	146.142	0.572	50	0		ACAALM
O=C([O-])C(C(=O)O)C1CCCC1	1646380	342954222	/nfs/dbraw/zinc/95/42/22/342954222.db2.gz	DRHLPIHNSBNMFF-UHFFFAOYSA-N	-1	2	172.180	0.962	50	0	in-vitro	ACAALM
CC[C@](C)(CC(=O)O)C(=O)[O-]	1670887	342956489	/nfs/dbraw/zinc/95/64/89/342956489.db2.gz	FDYJJKHDNNVUDR-SSDOTTSWSA-N	-1	2	160.169	0.962	50	0	in-vitro	ACAALM
CCCCO[P@@](=O)([O-])O	1673626	342956850	/nfs/dbraw/zinc/95/68/50/342956850.db2.gz	BNMJSBUIDQYHIN-UHFFFAOYSA-N	-1	2	154.102	0.896	50	0	in-vitro	ACAALM
CCCCO[P@](=O)([O-])O	1673626	342956852	/nfs/dbraw/zinc/95/68/52/342956852.db2.gz	BNMJSBUIDQYHIN-UHFFFAOYSA-N	-1	2	154.102	0.896	50	0	in-vitro	ACAALM
CCCC(C(=O)[O-])C(=O)O	2034392	342967888	/nfs/dbraw/zinc/96/78/88/342967888.db2.gz	VQDJODAWOFNASI-UHFFFAOYSA-N	-1	2	146.142	0.572	50	0	in-vitro	ACAALM
CC[C@@](C)(CC(=O)O)C(=O)[O-]	2043257	342969124	/nfs/dbraw/zinc/96/91/24/342969124.db2.gz	FDYJJKHDNNVUDR-ZETCQYMHSA-N	-1	2	160.169	0.962	50	0	in-vitro	ACAALM
Cc1c[nH+]c(C(=O)[O-])c(C(=O)[O-])c1	2546118	342975674	/nfs/dbraw/zinc/97/56/74/342975674.db2.gz	JPIJMXOJEHMTPU-UHFFFAOYSA-N	-1	2	181.147	0.786	50	0		ACAALM
C[NH+](C)CP(=O)([O-])C[NH+](C)C	3165650	342981492	/nfs/dbraw/zinc/98/14/92/342981492.db2.gz	XCHZMONWAUJXFG-UHFFFAOYSA-N	-1	2	180.188	0.295	50	0		ACAALM
C[C@H](C(=O)[O-])[C@@H]1SC(=O)NC1=O	3637789	342982957	/nfs/dbraw/zinc/98/29/57/342982957.db2.gz	KWHFVHRLIRLOLD-HRFVKAFMSA-N	-1	2	189.192	0.059	50	0		ACAALM
C[C@H](C(=O)[O-])[C@H]1SC(=O)NC1=O	3637792	342983376	/nfs/dbraw/zinc/98/33/76/342983376.db2.gz	KWHFVHRLIRLOLD-STHAYSLISA-N	-1	2	189.192	0.059	50	0		ACAALM
C[C@H]1CCC(C(=O)O)=C1C(=O)[O-]	5675830	343006308	/nfs/dbraw/zinc/00/63/08/343006308.db2.gz	OEVBZISGAKURFA-BYPYZUCNSA-N	-1	2	170.164	0.882	50	0		ACAALM
Cc1cc2ncc(C(=O)[O-])c(=O)n2[nH]1	29865942	343092794	/nfs/dbraw/zinc/09/27/94/343092794.db2.gz	SFJGLPBGKDVSDB-UHFFFAOYSA-N	-1	2	193.162	0.029	50	0		ACAALM
CCN1N=C(C(=O)[O-])CC1=O	107326605	343749158	/nfs/dbraw/zinc/74/91/58/343749158.db2.gz	VXMHEQPAYUHOER-UHFFFAOYSA-N	-1	2	156.141	0.307	50	0		ACAALM
Cc1[nH+]c(C(=O)[O-])c(C(=O)[O-])n1C	166178959	344275812	/nfs/dbraw/zinc/27/58/12/344275812.db2.gz	FYZUPKJUPDDKFI-UHFFFAOYSA-N	-1	2	184.151	0.125	50	0		ACAALM
CC(C)C(C(=O)[O-])C(=O)O	394950	351278486	/nfs/dbraw/zinc/27/84/86/351278486.db2.gz	DQEUFPARIOFOAI-UHFFFAOYSA-N	-1	2	146.142	0.428	50	0	in-vitro	ACAALM
CC(C)(NC(=O)C(F)(F)F)C(=O)[O-]	1732855	351298513	/nfs/dbraw/zinc/29/85/13/351298513.db2.gz	HJBCAOHCOZDCCY-UHFFFAOYSA-N	-1	2	199.128	0.528	50	0	in-vitro	ACAALM
O=[P@]([O-])(O)c1ccccc1O	2807256	351315010	/nfs/dbraw/zinc/31/50/10/351315010.db2.gz	VTLSGZWUFXMAOD-UHFFFAOYSA-N	-1	2	174.092	0.195	50	0		ACAALM
O=[P@@]([O-])(O)c1ccccc1O	2807256	351315017	/nfs/dbraw/zinc/31/50/17/351315017.db2.gz	VTLSGZWUFXMAOD-UHFFFAOYSA-N	-1	2	174.092	0.195	50	0		ACAALM
O=[P@]([O-])(O)c1ccc(O)cc1	3608742	351318019	/nfs/dbraw/zinc/31/80/19/351318019.db2.gz	YIDVLWDHYNWHMH-UHFFFAOYSA-N	-1	2	174.092	0.195	50	0	in-vitro	ACAALM
O=[P@@]([O-])(O)c1ccc(O)cc1	3608742	351318021	/nfs/dbraw/zinc/31/80/21/351318021.db2.gz	YIDVLWDHYNWHMH-UHFFFAOYSA-N	-1	2	174.092	0.195	50	0	in-vitro	ACAALM
C[C@@H]1CCC(C(=O)O)=C1C(=O)[O-]	5672418	351346369	/nfs/dbraw/zinc/34/63/69/351346369.db2.gz	OEVBZISGAKURFA-SCSAIBSYSA-N	-1	2	170.164	0.882	50	0		ACAALM
O=[P@]([O-])(O)Oc1ccc(O)cc1	13540060	351369678	/nfs/dbraw/zinc/36/96/78/351369678.db2.gz	ISNQQCBTEWYZTH-UHFFFAOYSA-N	-1	2	190.091	0.864	50	0		ACAALM
O=[P@@]([O-])(O)Oc1ccc(O)cc1	13540060	351369683	/nfs/dbraw/zinc/36/96/83/351369683.db2.gz	ISNQQCBTEWYZTH-UHFFFAOYSA-N	-1	2	190.091	0.864	50	0		ACAALM
Cc1cc2ncc(C(=O)[O-])c(=O)n2[nH]1	103591310	409450585	/nfs/dbraw/zinc/45/05/85/409450585.db2.gz	CYWMDGLKMSQVMR-UHFFFAOYSA-N	-1	2	193.162	0.442	50	0		ACAALM
O=C([O-])COc1cc[nH+]c(C(=O)[O-])c1	958528926	631164631	/nfs/dbraw/zinc/16/46/31/631164631.db2.gz	YPYMPMYLKVNSEV-UHFFFAOYSA-N	-1	2	197.146	0.243	50	0		ACAALM