smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc([O-])c([C@@](C)([NH3+])C(=O)[O-])c1	4234477	342989345	/nfs/dbraw/zinc/98/93/45/342989345.db2.gz	VWFLEXUNTGIBFT-SNVBAGLBSA-N	-1	3	195.218	0.959	50	10	in-vitro	ACCAHM
O=N[N-]O	8383208	343018323	/nfs/dbraw/zinc/01/83/23/343018323.db2.gz	NFMHSPWHNQRFNR-UHFFFAOYSA-N	-1	3	62.028	0.217	50	10	in-vitro	ACCAHM
CCOC(=O)c1cc(O)c([O-])c(O)c1	21790	167368128	/nfs/dbraw/zinc/36/81/28/167368128.db2.gz	VFPFQHQNJCMNBZ-UHFFFAOYSA-N	-1	3	198.174	0.980	50	10	endogenous,in-man	ACCAHM
COC(=O)[C@@H](N)c1ccccc1[O-]	38476046	168108105	/nfs/dbraw/zinc/10/81/05/168108105.db2.gz	RWNAZSKIOHFTBS-QMMMGPOBSA-N	-1	3	181.191	0.565	50	10	in-vitro	ACCAHM
COC(=O)[C@H](N)c1ccccc1[O-]	13910302	168121174	/nfs/dbraw/zinc/12/11/74/168121174.db2.gz	RWNAZSKIOHFTBS-MRVPVSSYSA-N	-1	3	181.191	0.565	50	10	in-vitro	ACCAHM
COC(=O)c1cc(F)c([O-])[nH]c1=O	38220732	168128424	/nfs/dbraw/zinc/12/84/24/168128424.db2.gz	ZSFQAJJFUBORSF-UHFFFAOYSA-N	-1	3	187.126	0.419	50	10		ACCAHM
COC(=O)c1cc(F)c(=O)[nH]c1[O-]	38220732	168128425	/nfs/dbraw/zinc/12/84/25/168128425.db2.gz	ZSFQAJJFUBORSF-UHFFFAOYSA-N	-1	3	187.126	0.419	50	10		ACCAHM
COC(=O)c1cc(O)c([O-])c(O)c1	21789	168128836	/nfs/dbraw/zinc/12/88/36/168128836.db2.gz	FBSFWRHWHYMIOG-UHFFFAOYSA-N	-1	3	184.147	0.590	50	10	biogenic,in-vitro	ACCAHM
COC(=O)c1ccc([O-])c(O)c1	405329	168131752	/nfs/dbraw/zinc/13/17/52/168131752.db2.gz	CUFLZUDASVUNOE-UHFFFAOYSA-N	-1	3	168.148	0.884	50	10	biogenic,in-vitro	ACCAHM
COC(=O)c1ccc([O-])c(O)c1O	4789096	168132041	/nfs/dbraw/zinc/13/20/41/168132041.db2.gz	ROYOIQWEQVTRBT-UHFFFAOYSA-N	-1	3	184.147	0.590	50	10		ACCAHM
COc1c(C=O)cc(O)c([O-])c1OC	15107095	168225316	/nfs/dbraw/zinc/22/53/16/168225316.db2.gz	HIFQHMFGULDFSG-UHFFFAOYSA-N	-1	3	198.174	0.928	50	10		ACCAHM
COc1cc(C=O)cc(O)c1[O-]	1747212	168232647	/nfs/dbraw/zinc/23/26/47/168232647.db2.gz	RRKMWVISRMWBAL-UHFFFAOYSA-N	-1	3	168.148	0.919	50	10	biogenic,in-vitro	ACCAHM
COc1cc(C=O)c(OC)c(O)c1[O-]	14988390	168233100	/nfs/dbraw/zinc/23/31/00/168233100.db2.gz	NZMCTQRHWZGAFA-UHFFFAOYSA-N	-1	3	198.174	0.928	50	10		ACCAHM
COc1ccc(C=O)c([O-])c1O	2566018	168247255	/nfs/dbraw/zinc/24/72/55/168247255.db2.gz	OJZYLUUHIAKDJT-UHFFFAOYSA-N	-1	3	168.148	0.919	50	10	in-vitro	ACCAHM
C[C@@H](N)C(=O)c1ccc([O-])c(O)c1	65734224	168360561	/nfs/dbraw/zinc/36/05/61/168360561.db2.gz	VTUFBPJUFSJZCT-RXMQYKEDSA-N	-1	3	181.191	0.628	50	10	in-vitro	ACCAHM
Cn1nnc(-c2ccc([O-])c(O)c2)n1	14951171	169068596	/nfs/dbraw/zinc/06/85/96/169068596.db2.gz	KWOMBEZUYJKPHE-UHFFFAOYSA-N	-1	3	192.178	0.288	50	10		ACCAHM
NCC(=O)c1ccc([O-])c(O)c1	37629258	169177308	/nfs/dbraw/zinc/17/73/08/169177308.db2.gz	CNFQARFTXUBHJY-UHFFFAOYSA-N	-1	3	167.164	0.239	50	10		ACCAHM
[NH3+]Cc1cc(C(=O)[O-])ccc1[O-]	4602450	169218281	/nfs/dbraw/zinc/21/82/81/169218281.db2.gz	URPIPCOBYJOTAX-UHFFFAOYSA-N	-1	3	167.164	0.549	50	10		ACCAHM
[NH3+]Cc1ccc(C(=O)[O-])cc1[O-]	95712739	169222732	/nfs/dbraw/zinc/22/27/32/169222732.db2.gz	PULJAVKYVDOTDQ-UHFFFAOYSA-N	-1	3	167.164	0.549	50	10		ACCAHM
[NH3+][C@@H](C(=O)[O-])c1cc(O)ccc1[O-]	35564980	169241537	/nfs/dbraw/zinc/24/15/37/169241537.db2.gz	YJVLTUAAYZRZML-SSDOTTSWSA-N	-1	3	183.163	0.182	50	10		ACCAHM
N[C@@H](C(=O)[O-])c1cc(O)ccc1O	35564980	169241539	/nfs/dbraw/zinc/24/15/39/169241539.db2.gz	YJVLTUAAYZRZML-SSDOTTSWSA-N	-1	3	183.163	0.182	50	10		ACCAHM
[NH3+][C@@H](C(=O)[O-])c1cc(F)ccc1[O-]	82877675	169241634	/nfs/dbraw/zinc/24/16/34/169241634.db2.gz	FAESPUPJJGMLKW-SSDOTTSWSA-N	-1	3	185.154	0.616	50	10		ACCAHM
[NH3+][C@@H](C(=O)[O-])c1ccccc1[O-]	13910301	169242368	/nfs/dbraw/zinc/24/23/68/169242368.db2.gz	LIDYFNYBHXPTJG-SSDOTTSWSA-N	-1	3	167.164	0.477	50	10	in-vitro	ACCAHM
[NH3+][C@@H](CC(=O)[O-])c1ccc(O)cc1[O-]	8022338	169243314	/nfs/dbraw/zinc/24/33/14/169243314.db2.gz	SLASMFLPYYVGRW-ZETCQYMHSA-N	-1	3	197.190	0.572	50	10	in-vitro	ACCAHM
[NH3+][C@@H](CC(=O)[O-])c1ccccc1[O-]	4240767	169243576	/nfs/dbraw/zinc/24/35/76/169243576.db2.gz	BMUFWTKVAWBABX-ZETCQYMHSA-N	-1	3	181.191	0.867	50	10		ACCAHM
[NH3+][C@H](C(=O)[O-])c1cc(F)ccc1[O-]	72191068	169262571	/nfs/dbraw/zinc/26/25/71/169262571.db2.gz	FAESPUPJJGMLKW-ZETCQYMHSA-N	-1	3	185.154	0.616	50	10		ACCAHM
[NH3+][C@H](CC(=O)[O-])c1ccc(O)cc1[O-]	2586179	169263136	/nfs/dbraw/zinc/26/31/36/169263136.db2.gz	SLASMFLPYYVGRW-SSDOTTSWSA-N	-1	3	197.190	0.572	50	10	in-vitro	ACCAHM
[NH3+][C@H](C(=O)[O-])c1ccccc1[O-]	6795	169263446	/nfs/dbraw/zinc/26/34/46/169263446.db2.gz	LIDYFNYBHXPTJG-ZETCQYMHSA-N	-1	3	167.164	0.477	50	10	in-vitro	ACCAHM
[NH3+][C@H](CC(=O)[O-])c1ccccc1[O-]	21865	169264293	/nfs/dbraw/zinc/26/42/93/169264293.db2.gz	BMUFWTKVAWBABX-SSDOTTSWSA-N	-1	3	181.191	0.867	50	10	in-vitro	ACCAHM
O=c1cc(-c2ccccc2O)[n-][nH]1	100836981	169368490	/nfs/dbraw/zinc/36/84/90/169368490.db2.gz	PKRMXFQTESAARM-UHFFFAOYSA-N	-1	3	176.175	0.616	50	10		ACCAHM
O=C1NCc2c([O-])cccc2O1	95933500	169387592	/nfs/dbraw/zinc/38/75/92/169387592.db2.gz	VMNLWJIQVGZSBJ-UHFFFAOYSA-N	-1	3	165.148	0.994	50	10		ACCAHM
O=C1NCc2c([O-])cccc21	39059137	169387775	/nfs/dbraw/zinc/38/77/75/169387775.db2.gz	TUPNRRNEGMKIAF-UHFFFAOYSA-N	-1	3	149.149	0.636	50	10	in-vitro	ACCAHM
O=Cc1ccc(C=O)c(O)c1[O-]	34578645	171056444	/nfs/dbraw/zinc/05/64/44/171056444.db2.gz	RDXRJTTYBZXJNE-UHFFFAOYSA-N	-1	3	166.132	0.723	50	10		ACCAHM
O=Cc1cccc(O)c1[O-]	332561	171214810	/nfs/dbraw/zinc/21/48/10/171214810.db2.gz	IXWOUPGDGMCKGT-UHFFFAOYSA-N	-1	3	138.122	0.910	50	10	in-vitro	ACCAHM
NC(=O)c1ccc([O-])c(O)c1	2561367	171215029	/nfs/dbraw/zinc/21/50/29/171215029.db2.gz	GNWREYFHYLIYJE-UHFFFAOYSA-N	-1	3	153.137	0.197	50	10	in-vitro	ACCAHM
CN(C)c1ccc([C@@H](N)C(=O)[O-])cc1	1656227	342954824	/nfs/dbraw/zinc/95/48/24/342954824.db2.gz	ZFEBPWVKGQEONY-SECBINFHSA-N	-1	3	194.234	0.837	50	10	in-vitro	ACCAHM
Cc1ccc([O-])c([C@](C)([NH3+])C(=O)[O-])c1	2533951	342975198	/nfs/dbraw/zinc/97/51/98/342975198.db2.gz	VWFLEXUNTGIBFT-JTQLQIEISA-N	-1	3	195.218	0.959	50	10	in-vitro	ACCAHM
CN(C)c1ccc([C@H](N)C(=O)[O-])cc1	2582481	342978781	/nfs/dbraw/zinc/97/87/81/342978781.db2.gz	ZFEBPWVKGQEONY-VIFPVBQESA-N	-1	3	194.234	0.837	50	10	in-vitro	ACCAHM
CNC(=O)c1cccc(O)c1[O-]	5996204	343010789	/nfs/dbraw/zinc/01/07/89/343010789.db2.gz	SFEXCINGPWYZRG-UHFFFAOYSA-N	-1	3	167.164	0.457	50	10		ACCAHM
CNCC(=O)c1ccc([O-])c(O)c1	34781660	343125182	/nfs/dbraw/zinc/12/51/82/343125182.db2.gz	PZMVOUYYNKPMSI-UHFFFAOYSA-N	-1	3	181.191	0.500	50	10	in-man	ACCAHM
C[C@H](N)C(=O)c1ccc([O-])c(O)c1	65734222	343408520	/nfs/dbraw/zinc/40/85/20/343408520.db2.gz	VTUFBPJUFSJZCT-YFKPBYRVSA-N	-1	3	181.191	0.628	50	10	in-vitro	ACCAHM
CCCC[C@@H]1C(=O)C=C([O-])C1=O	100809045	343720545	/nfs/dbraw/zinc/72/05/45/343720545.db2.gz	HMFXLRRRGHKBCH-ZCFIWIBFSA-N	-1	3	168.192	0.904	50	10		ACCAHM
CCCC[C@H]1C(=O)C=C([O-])C1=O	100809050	343720553	/nfs/dbraw/zinc/72/05/53/343720553.db2.gz	HMFXLRRRGHKBCH-LURJTMIESA-N	-1	3	168.192	0.904	50	10		ACCAHM
O=c1[nH]cnc2cc([O-])c(O)cc12	72191279	351614741	/nfs/dbraw/zinc/61/47/41/351614741.db2.gz	NDHAHRQOSZIMIN-UHFFFAOYSA-N	-1	3	178.147	0.334	50	10		ACCAHM
c1nnc(N=Nc2n[nH+]c[n-]2)[n-]1	101042258	351703638	/nfs/dbraw/zinc/70/36/38/351703638.db2.gz	SXJKGEUJDQCWEV-VAWYXSNFSA-N	-1	3	164.132	0.338	50	10		ACCAHM