smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@@H](C)C(NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000069486536	571774899	/nfs/dbraw/zinc/77/48/99/571774899.db2.gz	XDUJGXNBOBGRHF-RITPCOANSA-N	-2	3	246.263	0.236	1	0	endogenous,in-vitro	BCAFHL
CC[C@@H](C)[C@H](N)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100386997	574417713	/nfs/dbraw/zinc/41/77/13/574417713.db2.gz	IYCTVLIARMANPW-XRGYYRRGSA-N	-2	3	246.263	0.236	1	0	endogenous,in-vitro	BCAFHL
CC(C)C[C@@H](N)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069487288	571776523	/nfs/dbraw/zinc/77/65/23/571776523.db2.gz	DHPJVZGXLJLTIL-ZCFIWIBFSA-N	-2	3	246.263	0.236	1	0	endogenous,in-vitro	BCAFHL
COc1ccc2c(c1)[n-]cc(-c1nn[n-]n1)c2=O	ZINC000095318032	175202635	/nfs/dbraw/zinc/20/26/35/175202635.db2.gz	IKCAICINBIOLSG-UHFFFAOYSA-N	-2	3	243.226	0.717	1	0		BCAFHL
N[C@@H](CCC(=O)[O-])C(=O)N1CCCC1C(=O)[O-]	ZINC000069486867	574415868	/nfs/dbraw/zinc/41/58/68/574415868.db2.gz	QVARBQAIQPIFEP-LURJTMIESA-N	-2	3	244.247	0.086	1	0	endogenous,in-vitro	BCAFHL
CC[C@@H](C)[C@@H](N)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100386992	574417722	/nfs/dbraw/zinc/41/77/22/574417722.db2.gz	IYCTVLIARMANPW-SVGQVSJJSA-N	-2	3	246.263	0.236	1	0	endogenous,in-vitro	BCAFHL
CC(C)[C@H](CCN(O)C=O)P(=O)([O-])[O-]	ZINC000013644225	188280142	/nfs/dbraw/zinc/28/01/42/188280142.db2.gz	DFKLUTJHAPCQBM-ZETCQYMHSA-N	-2	3	225.181	0.426	1	0		BCAFHL
O=C(CP(=O)([O-])[O-])Nc1cccc(O)c1	ZINC000096907981	182005649	/nfs/dbraw/zinc/00/56/49/182005649.db2.gz	BPNRVTARXWUWPN-UHFFFAOYSA-N	-2	3	231.144	0.508	1	0		BCAFHL
CCC[C@@H](CCN(O)C=O)P(=O)([O-])[O-]	ZINC000013644214	169381952	/nfs/dbraw/zinc/38/19/52/169381952.db2.gz	PTRYLLOUYRUORZ-ZETCQYMHSA-N	-2	3	225.181	0.571	1	0		BCAFHL
C[C@H]1C[C@@H](CP(=O)([O-])[O-])C[C@@H](C(=O)[O-])[NH2+]1	ZINC000029313806	177325712	/nfs/dbraw/zinc/32/57/12/177325712.db2.gz	BYXPJIAFWROAPG-XVMARJQXSA-N	-2	3	237.192	0.005	1	0		BCAFHL
COc1ccc(CCc2cc(=O)c([O-])n[n-]2)cc1	ZINC000095591555	175093528	/nfs/dbraw/zinc/09/35/28/175093528.db2.gz	YDXOZGMGXDPRQB-UHFFFAOYSA-N	-2	3	246.266	0.857	1	0		BCAFHL
CC[C@H](C)C(NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000069486538	574415760	/nfs/dbraw/zinc/41/57/60/574415760.db2.gz	XDUJGXNBOBGRHF-WDSKDSINSA-N	-2	3	246.263	0.236	1	0	endogenous,in-vitro	BCAFHL
CC[C@H](C)NC(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000013643262	171339447	/nfs/dbraw/zinc/33/94/47/171339447.db2.gz	YYRQOECREFNIAG-BYPYZUCNSA-N	-4	3	247.124	0.014	1	0		BCAFHL
COc1cccc(NC(=O)CP(=O)([O-])[O-])c1	ZINC000096907985	175276063	/nfs/dbraw/zinc/27/60/63/175276063.db2.gz	HTUBPXGPFCOQTD-UHFFFAOYSA-N	-2	3	245.171	0.811	1	0		BCAFHL
CC[C@H](C)C(NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000069486534	574415748	/nfs/dbraw/zinc/41/57/48/574415748.db2.gz	XDUJGXNBOBGRHF-NTSWFWBYSA-N	-2	3	246.263	0.236	1	0	endogenous,in-vitro	BCAFHL
O=C([O-])c1ncccc1/C=C/P(=O)([O-])[O-]	ZINC000013516418	187251053	/nfs/dbraw/zinc/25/10/53/187251053.db2.gz	KJGDWXBIOZTVCW-HWKANZROSA-N	-3	3	229.128	0.928	1	0		BCAFHL
O=c1[n-]c(=S)nc2c(Cl)c[n-]n21	ZINC000096928239	187289978	/nfs/dbraw/zinc/28/99/78/187289978.db2.gz	UXRWJLFOANVOQU-UHFFFAOYSA-N	-2	3	202.626	0.772	1	0		BCAFHL
O=C(NC1CC1)c1c(=O)[n-]c(=S)[nH]c1[O-]	ZINC000017214001	182099090	/nfs/dbraw/zinc/09/90/90/182099090.db2.gz	DHSICKBMNGDWFI-UHFFFAOYSA-N	-2	3	227.245	0.030	1	0		BCAFHL
C[C@@H]([C@H]1CC[NH2+][C@@H](C(=O)[O-])C1)P(=O)([O-])[O-]	ZINC000013650388	176012379	/nfs/dbraw/zinc/01/23/79/176012379.db2.gz	BMNHHHQYTKDVFF-LYFYHCNISA-N	-2	3	237.192	0.005	1	0		BCAFHL
CC(=O)c1cc(OS(=O)(=O)[O-])c([O-])cc1O	ZINC000031706853	290753345	/nfs/dbraw/zinc/75/33/45/290753345.db2.gz	CYVRFZMFCIXKPO-UHFFFAOYSA-N	-2	3	248.212	0.482	1	0	biogenic,in-vitro	BCAFHL
CC(=O)c1ccc([N-]S(C)(=O)=O)c([O-])c1	ZINC000103275883	188324055	/nfs/dbraw/zinc/32/40/55/188324055.db2.gz	PBEIRZIBJDQPAN-UHFFFAOYSA-N	-2	3	229.257	0.966	1	0		BCAFHL
O=C(CP(=O)([O-])[O-])Nc1nccs1	ZINC000066098151	182006556	/nfs/dbraw/zinc/00/65/56/182006556.db2.gz	LFYOMNCPSRIJKI-UHFFFAOYSA-N	-2	3	222.162	0.259	1	0		BCAFHL
O=C(NCCN1CCCCC1)P(=O)([O-])[O-]	ZINC000072109712	182185187	/nfs/dbraw/zinc/18/51/87/182185187.db2.gz	RYOLSHSTDAURSO-UHFFFAOYSA-N	-2	3	236.208	0.360	1	0		BCAFHL
O=C([O-])c1nc(-c2ccco2)[n-]c(=O)c1[O-]	ZINC000003582036	188102020	/nfs/dbraw/zinc/10/20/20/188102020.db2.gz	PAQPHTZYNPKGGZ-UHFFFAOYSA-N	-3	3	222.156	0.434	1	0		BCAFHL
N[C@@H](C(=O)[O-])c1cc(O)cc([O-])c1Cl	ZINC000026579638	181535429	/nfs/dbraw/zinc/53/54/29/181535429.db2.gz	DFGDRLKNGUTURO-SSDOTTSWSA-N	-2	3	217.608	0.836	1	0		BCAFHL
O=C(CP(=O)([O-])[O-])NCc1ccco1	ZINC000066098369	182006027	/nfs/dbraw/zinc/00/60/27/182006027.db2.gz	LZAOYAIUPSNUCS-UHFFFAOYSA-N	-2	3	219.133	0.074	1	0		BCAFHL
CC[C@H](C)[C@@H](N)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100386994	574417748	/nfs/dbraw/zinc/41/77/48/574417748.db2.gz	IYCTVLIARMANPW-YLWLKBPMSA-N	-2	3	246.263	0.236	1	0	endogenous,in-vitro	BCAFHL
CCCCC(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000005819936	581097879	/nfs/dbraw/zinc/09/78/79/581097879.db2.gz	IRYOZLKMXHUGKP-UHFFFAOYSA-N	-4	3	232.109	0.858	1	0		BCAFHL
Cc1cc(CP(=O)([O-])[O-])cc(C(=O)[O-])n1	ZINC000013650389	178050582	/nfs/dbraw/zinc/05/05/82/178050582.db2.gz	HYNWZQYGQMZHNN-UHFFFAOYSA-N	-3	3	231.144	0.766	1	0		BCAFHL
C[C@@H]([C@H]1CC[NH2+][C@H](C(=O)[O-])C1)P(=O)([O-])[O-]	ZINC000028769342	176011849	/nfs/dbraw/zinc/01/18/49/176011849.db2.gz	BMNHHHQYTKDVFF-ACZMJKKPSA-N	-2	3	237.192	0.005	1	0		BCAFHL
C[C@@H]([C@@H]1CC[NH2+][C@H](C(=O)[O-])C1)P(=O)([O-])[O-]	ZINC000029313698	176012147	/nfs/dbraw/zinc/01/21/47/176012147.db2.gz	BMNHHHQYTKDVFF-XVMARJQXSA-N	-2	3	237.192	0.005	1	0		BCAFHL
CC(C)CC(NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000069486541	574415758	/nfs/dbraw/zinc/41/57/58/574415758.db2.gz	GMYBZUWMXHPFTB-LURJTMIESA-N	-2	3	246.263	0.236	1	0	endogenous,in-vitro	BCAFHL
N[C@H](CCC(=O)[O-])C(=O)N1CCCC1C(=O)[O-]	ZINC000069486864	571775593	/nfs/dbraw/zinc/77/55/93/571775593.db2.gz	QVARBQAIQPIFEP-ZCFIWIBFSA-N	-2	3	244.247	0.086	1	0	endogenous,in-vitro	BCAFHL
CCOC(=O)c1c[n-]n2c1nc(=S)[n-]c2=O	ZINC000103288882	170304371	/nfs/dbraw/zinc/30/43/71/170304371.db2.gz	UKTSYBHHCCJJRZ-UHFFFAOYSA-N	-2	3	240.244	0.257	1	0		BCAFHL
CC[C@H](C)[C@H](N)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100387000	571807014	/nfs/dbraw/zinc/80/70/14/571807014.db2.gz	IYCTVLIARMANPW-XNCJUZBTSA-N	-2	3	246.263	0.236	1	0	endogenous,in-vitro	BCAFHL
CC(C)[C@@H](CCN(O)C=O)P(=O)([O-])[O-]	ZINC000013644221	167389760	/nfs/dbraw/zinc/38/97/60/167389760.db2.gz	DFKLUTJHAPCQBM-SSDOTTSWSA-N	-2	3	225.181	0.426	1	0		BCAFHL
COc1cccc2c(=O)c(-c3nn[n-]n3)c[n-]c12	ZINC000095192292	175298258	/nfs/dbraw/zinc/29/82/58/175298258.db2.gz	ACKJRXARXHCHEV-UHFFFAOYSA-N	-2	3	243.226	0.717	1	0		BCAFHL
CC(C)[C@H](N)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069488407	574416381	/nfs/dbraw/zinc/41/63/81/574416381.db2.gz	TXKXZDKCCWDBPX-QMMMGPOBSA-N	-2	3	246.263	0.236	1	0	endogenous,in-vitro	BCAFHL
C[C@H]([C@@H]1CC[NH2+][C@H](C(=O)[O-])C1)P(=O)([O-])[O-]	ZINC000029313704	177031244	/nfs/dbraw/zinc/03/12/44/177031244.db2.gz	BMNHHHQYTKDVFF-QYNIQEEDSA-N	-2	3	237.192	0.005	1	0		BCAFHL
CC(C)C(NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000069486892	574415872	/nfs/dbraw/zinc/41/58/72/574415872.db2.gz	OTLZBYQAEUTRKQ-ZCFIWIBFSA-N	-2	3	246.263	0.236	1	0	endogenous,in-vitro	BCAFHL
CC(C)CC(NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000069486539	574415780	/nfs/dbraw/zinc/41/57/80/574415780.db2.gz	GMYBZUWMXHPFTB-ZCFIWIBFSA-N	-2	3	246.263	0.236	1	0	endogenous,in-vitro	BCAFHL
C[C@H]([C@H]1CC[NH2+][C@@H](C(=O)[O-])C1)P(=O)([O-])[O-]	ZINC000013650387	177032144	/nfs/dbraw/zinc/03/21/44/177032144.db2.gz	BMNHHHQYTKDVFF-DSYKOEDSSA-N	-2	3	237.192	0.005	1	0		BCAFHL
CC[C@@H](C)C(NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000069486532	574415754	/nfs/dbraw/zinc/41/57/54/574415754.db2.gz	XDUJGXNBOBGRHF-PHDIDXHHSA-N	-2	3	246.263	0.236	1	0	endogenous,in-vitro	BCAFHL
CC(C)C[C@H](N)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069487291	574416036	/nfs/dbraw/zinc/41/60/36/574416036.db2.gz	DHPJVZGXLJLTIL-LURJTMIESA-N	-2	3	246.263	0.236	1	0	endogenous,in-vitro	BCAFHL
COc1cccc(CCc2cc(=O)c([O-])n[n-]2)c1	ZINC000095586377	175253584	/nfs/dbraw/zinc/25/35/84/175253584.db2.gz	RPPHASUEWQGCLO-UHFFFAOYSA-N	-2	3	246.266	0.857	1	0		BCAFHL
C[C@H]([C@H]1CC[NH2+][C@H](C(=O)[O-])C1)P(=O)([O-])[O-]	ZINC000028769343	177031893	/nfs/dbraw/zinc/03/18/93/177031893.db2.gz	BMNHHHQYTKDVFF-VQVTYTSYSA-N	-2	3	237.192	0.005	1	0		BCAFHL
CC(C)C(NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000069486895	574415902	/nfs/dbraw/zinc/41/59/02/574415902.db2.gz	OTLZBYQAEUTRKQ-LURJTMIESA-N	-2	3	246.263	0.236	1	0	endogenous,in-vitro	BCAFHL
CC(C)[C@@H](N)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069488405	574416375	/nfs/dbraw/zinc/41/63/75/574416375.db2.gz	TXKXZDKCCWDBPX-MRVPVSSYSA-N	-2	3	246.263	0.236	1	0	endogenous,in-vitro	BCAFHL