smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1C(=O)C(=C[O-])c2ccccc21	100260070	697630831	/nfs/dbraw/zinc/63/08/31/697630831.db2.gz	AEABZVDSHJESPI-VURMDHGXSA-N	-1	0	175.187	1.562	50	10		ADCARM
Cc1c(C(=O)[O-])ccc(O)c1O	38865122	343191575	/nfs/dbraw/zinc/19/15/75/343191575.db2.gz	ZDTVOKFHNGKTNZ-UHFFFAOYSA-N	-1	0	168.148	1.104	50	10	in-vitro	ADCARM
CC(=O)c1sccc1[O-]	39616979	166338454	/nfs/dbraw/zinc/33/84/54/166338454.db2.gz	FWZMXOHXLLSSSL-UHFFFAOYSA-N	-1	0	142.179	1.656	50	10	in-vitro	ADCARM
CCOC(=O)C(Cl)=C[O-]	117819303	167316894	/nfs/dbraw/zinc/31/68/94/167316894.db2.gz	OQIYGSPEMWMAFA-ARJAWSKDSA-N	-1	0	150.561	1.188	50	10		ADCARM
CC[C@@H](Cc1ccc(N)cc1)C(=O)[O-]	59356381	167517278	/nfs/dbraw/zinc/51/72/78/167517278.db2.gz	FUKUXANCTILXJK-VIFPVBQESA-N	-1	0	193.246	1.922	50	10	in-vitro	ADCARM
COC(=O)c1sc(OC)cc1[O-]	116124	168138750	/nfs/dbraw/zinc/13/87/50/168138750.db2.gz	JWVGLUKLEKSZEL-UHFFFAOYSA-N	-1	0	188.204	1.249	50	10		ADCARM
COC(=O)c1scc(Cl)c1[O-]	34594967	168138838	/nfs/dbraw/zinc/13/88/38/168138838.db2.gz	ZJAVQZHWDFGPQG-UHFFFAOYSA-N	-1	0	192.623	1.894	50	10	in-vitro	ADCARM
COC(=O)c1sc(Cl)cc1[O-]	34594965	168139865	/nfs/dbraw/zinc/13/98/65/168139865.db2.gz	SOMWGXAXPBZMDC-UHFFFAOYSA-N	-1	0	192.623	1.894	50	10		ADCARM
CSc1ncc(C(=O)[O-])s1	82399032	168316536	/nfs/dbraw/zinc/31/65/36/168316536.db2.gz	BWCOHLFKFURXKL-UHFFFAOYSA-N	-1	0	175.234	1.563	50	10		ADCARM
C[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	2586020	168354078	/nfs/dbraw/zinc/35/40/78/168354078.db2.gz	GIIOASILGOFVPI-LURJTMIESA-N	-1	0	196.202	1.361	50	10	world	ADCARM
C[C@@H](Cc1ccc(N)cc1)C(=O)[O-]	95348111	168354867	/nfs/dbraw/zinc/35/48/67/168354867.db2.gz	VRWJTABCZGMWOS-ZETCQYMHSA-N	-1	0	179.219	1.532	50	10	in-vitro	ADCARM
Cc1cc(O)c(O)c(C(=O)[O-])c1	15442938	168773509	/nfs/dbraw/zinc/77/35/09/168773509.db2.gz	NCLKLKFWHLNSPF-UHFFFAOYSA-N	-1	0	168.148	1.104	50	10		ADCARM
Nc1ccc(CCCC(=O)[O-])cc1	389578	169291609	/nfs/dbraw/zinc/29/16/09/169291609.db2.gz	RBHLFWNKEWLHBP-UHFFFAOYSA-N	-1	0	179.219	1.676	50	10	in-vitro	ADCARM
Nc1ccc(CCC(=O)[O-])cc1	283596	169291657	/nfs/dbraw/zinc/29/16/57/169291657.db2.gz	WXOHKMNWMKZMND-UHFFFAOYSA-N	-1	0	165.192	1.286	50	10	in-vivo	ADCARM
Nc1ccc(OCCCC(=O)[O-])cc1	19797301	169292961	/nfs/dbraw/zinc/29/29/61/169292961.db2.gz	ZJXDBOFLMIGAAM-UHFFFAOYSA-N	-1	0	195.218	1.512	50	10	in-vitro	ADCARM
Nc1ccc(NCCCC(=O)[O-])cc1	59540322	169293092	/nfs/dbraw/zinc/29/30/92/169293092.db2.gz	JUMJUXBRZSLRRE-UHFFFAOYSA-N	-1	0	194.234	1.546	50	10	in-vitro	ADCARM
Nc1ccc(OCCC(=O)[O-])cc1	36155832	169293310	/nfs/dbraw/zinc/29/33/10/169293310.db2.gz	BXZFRAKKWTXCSD-UHFFFAOYSA-N	-1	0	181.191	1.122	50	10	in-vitro	ADCARM
Nc1sccc1C(=O)[O-]	6062887	169313151	/nfs/dbraw/zinc/31/31/51/169313151.db2.gz	OHMLBZKIUZTEOC-UHFFFAOYSA-N	-1	0	143.167	1.029	50	10		ADCARM
O=C([O-])/C=C/c1ccc(O)c(O)c1	58172	169334683	/nfs/dbraw/zinc/33/46/83/169334683.db2.gz	QAIPRVGONGVQAS-DUXPYHPUSA-N	-1	0	180.159	1.196	50	10	endogenous,investigational	ADCARM
O=C([O-])/C=C/c1cccc(O)c1O	2504956	169334869	/nfs/dbraw/zinc/33/48/69/169334869.db2.gz	SIUKXCMDYPYCLH-SNAWJCMRSA-N	-1	0	180.159	1.196	50	10	endogenous,in-man	ADCARM
O=C([O-])CCc1ccc(O)c(O)c1	388044	169339111	/nfs/dbraw/zinc/33/91/11/169339111.db2.gz	DZAUWHJDUNRCTF-UHFFFAOYSA-N	-1	0	182.175	1.115	50	10	in-man,metabolite	ADCARM
O=C([O-])CSc1nccs1	5554937	169342230	/nfs/dbraw/zinc/34/22/30/169342230.db2.gz	YLPVEUBTBBTBIT-UHFFFAOYSA-N	-1	0	175.234	1.320	50	10	in-vitro	ADCARM
O=C([O-])c1cc2cc(O)c(O)cc2[nH]1	901972	169356440	/nfs/dbraw/zinc/35/64/40/169356440.db2.gz	YFTGOBNOJKXZJC-UHFFFAOYSA-N	-1	0	193.158	1.277	50	10	endogenous,in-man	ADCARM
O=C([O-])c1cc(O)c(O)c(Cl)c1	1577483	169356595	/nfs/dbraw/zinc/35/65/95/169356595.db2.gz	GGUNECQLDCNDDY-UHFFFAOYSA-N	-1	0	188.566	1.449	50	10	in-vitro	ADCARM
O=C1C=C(C(=O)[O-])SC1	13518020	169356718	/nfs/dbraw/zinc/35/67/18/169356718.db2.gz	FFIUBSLJPHJUCZ-UHFFFAOYSA-N	-1	0	144.151	1.152	50	10	in-vitro	ADCARM
O=C1CC(=O)c2cc([O-])ccc21	147400404	169369065	/nfs/dbraw/zinc/36/90/65/169369065.db2.gz	BKBGCIJINOXJAF-UHFFFAOYSA-N	-1	0	162.144	1.161	50	10		ADCARM
O=C1Nc2ccccc2C1=C[O-]	101934568	169390249	/nfs/dbraw/zinc/39/02/49/169390249.db2.gz	ZRKPUQFDPAIVPD-FNORWQNLSA-N	-1	0	161.160	1.538	50	10		ADCARM
Oc1ccc(F)cc1O	2244021	171004556	/nfs/dbraw/zinc/00/45/56/171004556.db2.gz	NFWGQJUHSAGJBE-UHFFFAOYSA-N	-1	0	128.102	1.237	50	10	in-vitro	ADCARM
[O-]c1c(O)c(F)c(F)c(F)c1F	2572594	171008124	/nfs/dbraw/zinc/00/81/24/171008124.db2.gz	AQSZAISVBFUJQG-UHFFFAOYSA-N	-1	0	182.072	1.654	50	10	in-vitro	ADCARM
CC(C)C=C1SC(=S)NC1=O	4775374	171013929	/nfs/dbraw/zinc/01/39/29/171013929.db2.gz	ZQDWNNZEZHHLNA-HWKANZROSA-N	-1	0	187.289	1.674	50	10		ADCARM
O=C([O-])c1sccc1O	20357767	171038965	/nfs/dbraw/zinc/03/89/65/171038965.db2.gz	RVDUJCGAAPQDBO-UHFFFAOYSA-N	-1	0	144.151	1.152	50	10	in-vitro	ADCARM
O=[N+]([O-])c1sccc1[O-]	39180097	171076994	/nfs/dbraw/zinc/07/69/94/171076994.db2.gz	GGYSGQDBBYUOPW-UHFFFAOYSA-N	-1	0	145.139	1.362	50	10	in-vitro	ADCARM
NC(=O)c1sc2c(c1[O-])CCCC2	96029623	171141431	/nfs/dbraw/zinc/14/14/31/171141431.db2.gz	RYJYHIJPKFVXPK-UHFFFAOYSA-N	-1	0	197.259	1.431	50	10		ADCARM
CN(C)/N=N/c1ccc(C(=O)[O-])cc1	1103	342923595	/nfs/dbraw/zinc/92/35/95/342923595.db2.gz	GUAZPUYTLMUTMA-ZHACJKMWSA-N	-1	0	193.206	1.945	50	10		ADCARM
CN(C)/N=N/c1ccccc1C(=O)[O-]	156188	342928953	/nfs/dbraw/zinc/92/89/53/342928953.db2.gz	IUQFGMCLWBGIIA-ZHACJKMWSA-N	-1	0	193.206	1.945	50	10	in-vitro	ADCARM
Nc1c(C(=O)[O-])sc2ncccc12	161955	342930118	/nfs/dbraw/zinc/93/01/18/342930118.db2.gz	HGKGNTBBCCWIRD-UHFFFAOYSA-N	-1	0	194.215	1.577	50	10		ADCARM
Oc1cccc(F)c1O	164683	342930367	/nfs/dbraw/zinc/93/03/67/342930367.db2.gz	DXOSJQLIRGXWCF-UHFFFAOYSA-N	-1	0	128.102	1.237	50	10	in-vitro	ADCARM
O=C([O-])C(=S)Cc1ccco1	389929	342936375	/nfs/dbraw/zinc/93/63/75/342936375.db2.gz	JWGRZUZKIVHWMX-UHFFFAOYSA-N	-1	0	170.189	1.277	50	10		ADCARM
O=C([O-])C(=S)Cc1cccc(O)c1	408473	342939212	/nfs/dbraw/zinc/93/92/12/342939212.db2.gz	CAGDWKIQKRSMCW-UHFFFAOYSA-N	-1	0	196.227	1.389	50	10		ADCARM
Cc1cc(=O)[nH]n1-c1ccc(N)cc1	409810	342939346	/nfs/dbraw/zinc/93/93/46/342939346.db2.gz	NKCTXWJKFFORDT-UHFFFAOYSA-N	-1	0	189.218	1.056	50	10		ADCARM
CN(C)c1ccc(/C=C/C(=O)[O-])cc1	1471033	342945838	/nfs/dbraw/zinc/94/58/38/342945838.db2.gz	CQNPVMCASGWEHM-VMPITWQZSA-N	-1	0	191.230	1.850	50	10	biogenic,in-vitro	ADCARM
CCC(=O)c1ccc(O)c(O)c1	1691674	342959051	/nfs/dbraw/zinc/95/90/51/342959051.db2.gz	HNWIHBDMOYWCGX-UHFFFAOYSA-N	-1	0	166.176	1.691	50	10	in-vitro	ADCARM
CN(C)/N=N/c1cccc(C(=O)[O-])c1	1731573	342963183	/nfs/dbraw/zinc/96/31/83/342963183.db2.gz	BCPNATPABYLXNW-ZHACJKMWSA-N	-1	0	193.206	1.945	50	10		ADCARM
Cc1ccc(C(=O)[O-])c(O)c1O	2038230	342968359	/nfs/dbraw/zinc/96/83/59/342968359.db2.gz	UWYHEGBHZPUZEE-UHFFFAOYSA-N	-1	0	168.148	1.104	50	10		ADCARM
Cc1cc(O)c(O)cc1C(=O)[O-]	4825653	342996182	/nfs/dbraw/zinc/99/61/82/342996182.db2.gz	HJNPGECUHKHNGG-UHFFFAOYSA-N	-1	0	168.148	1.104	50	10		ADCARM
COC(=O)c1scc(C)c1[O-]	34333947	343116675	/nfs/dbraw/zinc/11/66/75/343116675.db2.gz	UZMIWZFUPRJXEZ-UHFFFAOYSA-N	-1	0	172.205	1.549	50	10		ADCARM
Cc1cc([O-])c(O)cc1[N+](=O)[O-]	35645269	343134962	/nfs/dbraw/zinc/13/49/62/343134962.db2.gz	WLLRAKCRHPMKNA-UHFFFAOYSA-N	-1	0	169.136	1.314	50	10	in-vitro	ADCARM
C[C@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	40952813	343224787	/nfs/dbraw/zinc/22/47/87/343224787.db2.gz	GIIOASILGOFVPI-ZCFIWIBFSA-N	-1	0	196.202	1.361	50	10	world	ADCARM
C[C@H](Cc1ccc(N)cc1)C(=O)[O-]	44127028	343260908	/nfs/dbraw/zinc/26/09/08/343260908.db2.gz	VRWJTABCZGMWOS-SSDOTTSWSA-N	-1	0	179.219	1.532	50	10	in-vitro	ADCARM
CC[C@H](Cc1ccc(N)cc1)C(=O)[O-]	59356383	343343986	/nfs/dbraw/zinc/34/39/86/343343986.db2.gz	FUKUXANCTILXJK-SECBINFHSA-N	-1	0	193.246	1.922	50	10	in-vitro	ADCARM
COC(=O)C(C=O)c1ccc(F)cc1	140661050	344001218	/nfs/dbraw/zinc/00/12/18/344001218.db2.gz	TXTDVRNCZMFXTP-TWGQIWQCSA-N	-1	0	196.177	1.898	50	10		ADCARM
NC(=O)N=Nc1ccc(C(=O)[O-])cc1	256172867	344941042	/nfs/dbraw/zinc/94/10/42/344941042.db2.gz	XYVLKKQXBCNPIH-UHFFFAOYSA-N	-1	0	193.162	1.547	50	10		ADCARM
Nc1ccc(CC([O-])=S)cc1	406674	351280130	/nfs/dbraw/zinc/28/01/30/351280130.db2.gz	PMLCLUSHCIUJMP-UHFFFAOYSA-N	-1	0	167.233	1.697	50	10		ADCARM
CC(C)(Oc1ccc(N)cc1)C(=O)[O-]	2575155	351313487	/nfs/dbraw/zinc/31/34/87/351313487.db2.gz	JTARICLTMYASES-UHFFFAOYSA-N	-1	0	195.218	1.511	50	10		ADCARM
O=Cc1cc(O)c([O-])c(Cl)c1	3351112	351318305	/nfs/dbraw/zinc/31/83/05/351318305.db2.gz	RNNPYEYJHJEDLU-UHFFFAOYSA-N	-1	0	172.567	1.564	50	10		ADCARM
O=Cc1ccc([O-])c(O)c1Cl	16384171	351380211	/nfs/dbraw/zinc/38/02/11/351380211.db2.gz	YUPJFIXFTKCVSF-UHFFFAOYSA-N	-1	0	172.567	1.564	50	10		ADCARM
O=[N+]([O-])c1ccc([O-])c(O)c1	34800312	351445587	/nfs/dbraw/zinc/44/55/87/351445587.db2.gz	XJNPNXSISMKQEX-UHFFFAOYSA-N	-1	0	155.109	1.006	50	10	endogenous,in-man	ADCARM
O=[N+]([O-])c1cccc(O)c1[O-]	35377344	351451202	/nfs/dbraw/zinc/45/12/02/351451202.db2.gz	YHKWFDPEASWKFQ-UHFFFAOYSA-N	-1	0	155.109	1.006	50	10	in-vitro	ADCARM
O=C([O-])c1ccc(O)c(O)c1Cl	59230234	371637304	/nfs/dbraw/zinc/63/73/04/371637304.db2.gz	IEKVQMDBVWMVMB-UHFFFAOYSA-N	-1	0	188.566	1.449	50	10	in-vitro	ADCARM