smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NN[C@H](CC(=O)[O-])C(=O)[O-]	19168133	572179907	/nfs/dbraw/zinc/17/99/07/572179907.db2.gz	RLFYROFKMULBFJ-UWTATZPHSA-N	-2	0	148.118	-1.622	40	0		AAABRL
O=CN[C@H](CC(=O)[O-])C(=O)[O-]	4544818	574412339	/nfs/dbraw/zinc/41/23/39/574412339.db2.gz	MQUUQXIFCBBFDP-GSVOUGTGSA-N	-2	0	161.113	-1.340	40	0	endogenous,in-vitro	AAABRL
Cc1nnc2nc([O-])c([O-])nn2c1=O	38700925	168994881	/nfs/dbraw/zinc/99/48/81/168994881.db2.gz	SGEWTOHYGHQCSK-UHFFFAOYSA-N	-2	0	195.138	-1.401	40	0		AAABRL
Cn1nc(C(=O)[O-])c(=O)[n-]c1=O	1683992	169059833	/nfs/dbraw/zinc/05/98/33/169059833.db2.gz	YESSLUNJUFVOMP-UHFFFAOYSA-N	-2	0	171.112	-1.833	40	0		AAABRL
NC(N)N=NC(O)(C(=O)[O-])C(=O)[O-]	5500633	169138928	/nfs/dbraw/zinc/13/89/28/169138928.db2.gz	XOADNSVLZONKFX-UHFFFAOYSA-N	-2	0	192.131	-3.168	40	0		AAABRL
NC(=O)N(CC(=O)[O-])CC(=O)[O-]	5479792	169154762	/nfs/dbraw/zinc/15/47/62/169154762.db2.gz	BHSYGOHNWPAXJD-UHFFFAOYSA-N	-2	0	176.128	-1.464	40	0		AAABRL
NC(=S)N[C@H](CC(=O)[O-])C(=O)[O-]	5612428	169166234	/nfs/dbraw/zinc/16/62/34/169166234.db2.gz	PYUODSRQCVCDKX-UWTATZPHSA-N	-2	0	192.196	-1.253	40	0		AAABRL
NC(=S)N[C@@H](CC(=O)[O-])C(=O)[O-]	5612425	169166652	/nfs/dbraw/zinc/16/66/52/169166652.db2.gz	PYUODSRQCVCDKX-REOHCLBHSA-N	-2	0	192.196	-1.253	40	0		AAABRL
NN[C@@H](CC(=O)[O-])C(=O)[O-]	19167249	169238027	/nfs/dbraw/zinc/23/80/27/169238027.db2.gz	RLFYROFKMULBFJ-REOHCLBHSA-N	-2	0	148.118	-1.622	40	0		AAABRL
NNc1nc(=O)c(CCC(=O)[O-])n[n-]1	38804382	169238805	/nfs/dbraw/zinc/23/88/05/169238805.db2.gz	JFLDAZSIUKHANL-UHFFFAOYSA-N	-2	0	199.170	-1.532	40	0		AAABRL
NOCCN(CC(=O)[O-])CC(=O)[O-]	2379100	169239945	/nfs/dbraw/zinc/23/99/45/169239945.db2.gz	WCZMNYCRLMMYAM-UHFFFAOYSA-N	-2	0	192.171	-1.652	40	0	in-vitro	AAABRL
[NH3+][C@@H](C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-]	49614135	169242373	/nfs/dbraw/zinc/24/23/73/169242373.db2.gz	BZJZJZZWFXEMRG-ZAFYKAAXSA-N	-2	0	191.139	-1.426	40	0	in-vivo	AAABRL
[NH3+][C@@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)[O-]	49614138	169242412	/nfs/dbraw/zinc/24/24/12/169242412.db2.gz	BZJZJZZWFXEMRG-VVJJHMBFSA-N	-2	0	191.139	-1.426	40	0	in-vivo	AAABRL
[NH3+][C@@H](CC(=O)[O-])P(=O)([O-])[O-]	5502263	169243450	/nfs/dbraw/zinc/24/34/50/169243450.db2.gz	PYNYIIAOBBMFDZ-UWTATZPHSA-N	-2	0	169.073	-1.076	40	0		AAABRL
[NH3+][C@H](C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-]	49614121	169262315	/nfs/dbraw/zinc/26/23/15/169262315.db2.gz	BZJZJZZWFXEMRG-OKKQSCSOSA-N	-2	0	191.139	-1.426	40	0	in-vivo	AAABRL
[NH3+][C@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)[O-]	49614133	169262422	/nfs/dbraw/zinc/26/24/22/169262422.db2.gz	BZJZJZZWFXEMRG-FONMRSAGSA-N	-2	0	191.139	-1.426	40	0	in-vivo	AAABRL
[NH3+][C@H](CC(=O)[O-])P(=O)([O-])[O-]	5502157	169264079	/nfs/dbraw/zinc/26/40/79/169264079.db2.gz	PYNYIIAOBBMFDZ-REOHCLBHSA-N	-2	0	169.073	-1.076	40	0		AAABRL
NC1=NC(=O)C(C(=O)[O-])C([O-])=N1	225007629	169305271	/nfs/dbraw/zinc/30/52/71/169305271.db2.gz	ZQIKJSUQCRKVJQ-UHFFFAOYSA-N	-2	0	171.112	-1.244	40	0		AAABRL
O=C([O-])/C=C1/NC(=O)[N-]C1=O	100077361	169335250	/nfs/dbraw/zinc/33/52/50/169335250.db2.gz	DOIVUUCRTWRYDG-OWOJBTEDSA-N	-2	0	156.097	-1.206	40	0		AAABRL
O=C([O-])/C=C1\NC(=O)[N-]C1=O	16968611	169335311	/nfs/dbraw/zinc/33/53/11/169335311.db2.gz	DOIVUUCRTWRYDG-UPHRSURJSA-N	-2	0	156.097	-1.206	40	0		AAABRL
O=C([O-])C1=CNC(C(=O)[O-])=NN1	1629138	169335565	/nfs/dbraw/zinc/33/55/65/169335565.db2.gz	UEULCWFCHYEPFU-UHFFFAOYSA-N	-2	0	171.112	-1.497	40	0		AAABRL
O=C([O-])CN1C(=O)[N-]C(=O)C1=O	6644703	169340086	/nfs/dbraw/zinc/34/00/86/169340086.db2.gz	OSIPJOHZPJIMQY-UHFFFAOYSA-N	-2	0	172.096	-1.851	40	0		AAABRL
O=C([O-])C[NH2+][C@@H](CC(=O)[O-])C(=O)[O-]	36448424	169341352	/nfs/dbraw/zinc/34/13/52/169341352.db2.gz	BTLHODXEDLCLAD-VKHMYHEASA-N	-2	0	191.139	-1.412	40	0		AAABRL
O=C([O-])C[C@@H](O)[C@@H](O)C(=O)[O-]	13339555	169341844	/nfs/dbraw/zinc/34/18/44/169341844.db2.gz	VMUSHTGZIIQLRG-VVJJHMBFSA-N	-2	0	164.113	-1.733	40	0		AAABRL
O=C([O-])C[C@@H](C(=O)[O-])C(=O)C(=O)[O-]	1530146	169342324	/nfs/dbraw/zinc/34/23/24/169342324.db2.gz	UFSCUAXLTRFIDC-UWTATZPHSA-N	-3	0	190.107	-1.184	40	0	endogenous,in-man	AAABRL
O=C([O-])C[C@@H](O)[C@H](O)C(=O)[O-]	13339553	169342437	/nfs/dbraw/zinc/34/24/37/169342437.db2.gz	VMUSHTGZIIQLRG-FONMRSAGSA-N	-2	0	164.113	-1.733	40	0		AAABRL
O=C([O-])C[C@H](O)[C@@H](O)C(=O)[O-]	13339554	169342983	/nfs/dbraw/zinc/34/29/83/169342983.db2.gz	VMUSHTGZIIQLRG-ZAFYKAAXSA-N	-2	0	164.113	-1.733	40	0		AAABRL
O=C([O-])C[C@H](C(=O)[O-])C(=O)C(=O)[O-]	1530145	169343008	/nfs/dbraw/zinc/34/30/08/169343008.db2.gz	UFSCUAXLTRFIDC-REOHCLBHSA-N	-3	0	190.107	-1.184	40	0	endogenous,in-man	AAABRL
O=C([O-])C[C@H](O)[C@H](O)C(=O)[O-]	13339552	169343286	/nfs/dbraw/zinc/34/32/86/169343286.db2.gz	VMUSHTGZIIQLRG-OKKQSCSOSA-N	-2	0	164.113	-1.733	40	0		AAABRL
O=C([O-])[C@@H](CO)[C@H](CO)C(=O)[O-]	1713292	169344535	/nfs/dbraw/zinc/34/45/35/169344535.db2.gz	VSZRSZSSCAXDQV-IMJSIDKUSA-N	-2	0	178.140	-1.627	40	0		AAABRL
O=C([O-])[C@@H](O)OP(=O)([O-])[O-]	95881965	169345841	/nfs/dbraw/zinc/34/58/41/169345841.db2.gz	LKRBNXOIYJHWIG-REOHCLBHSA-N	-3	0	172.029	-1.501	40	0		AAABRL
O=C([O-])[C@@H](O)COP(=O)([O-])[O-]	3869933	169346118	/nfs/dbraw/zinc/34/61/18/169346118.db2.gz	OSJPPGNTCRNQQC-REOHCLBHSA-N	-3	0	186.056	-1.459	40	0	endogenous,in-man	AAABRL
O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-]	895297	169346282	/nfs/dbraw/zinc/34/62/82/169346282.db2.gz	FEWJPZIEWOKRBE-XIXRPRMCSA-N	-2	0	150.086	-2.123	40	0	endogenous,in-man	AAABRL
O=C([O-])[C@@H]1CO[C@@H](C(=O)[O-])CO1	4722376	169348552	/nfs/dbraw/zinc/34/85/52/169348552.db2.gz	JZKLSONINQGNTI-ZXZARUISSA-N	-2	0	176.124	-1.060	40	0		AAABRL
O=C([O-])[C@@H]1CO[C@H](C(=O)[O-])CO1	8615587	169349169	/nfs/dbraw/zinc/34/91/69/169349169.db2.gz	JZKLSONINQGNTI-IMJSIDKUSA-N	-2	0	176.124	-1.060	40	0		AAABRL
O=C([O-])[C@H](CO)[C@@H](CO)C(=O)[O-]	1713291	169350597	/nfs/dbraw/zinc/35/05/97/169350597.db2.gz	VSZRSZSSCAXDQV-QWWZWVQMSA-N	-2	0	178.140	-1.627	40	0		AAABRL
O=C([O-])[C@H](O)OP(=O)([O-])[O-]	95881966	169351256	/nfs/dbraw/zinc/35/12/56/169351256.db2.gz	LKRBNXOIYJHWIG-UWTATZPHSA-N	-3	0	172.029	-1.501	40	0		AAABRL
O=C([O-])[C@H](CO)[C@H](CO)C(=O)[O-]	1713290	169351279	/nfs/dbraw/zinc/35/12/79/169351279.db2.gz	VSZRSZSSCAXDQV-ZXZARUISSA-N	-2	0	178.140	-1.627	40	0		AAABRL
O=C([O-])[C@H]1CO[C@@H](C(=O)[O-])CO1	8615586	169353781	/nfs/dbraw/zinc/35/37/81/169353781.db2.gz	JZKLSONINQGNTI-QWWZWVQMSA-N	-2	0	176.124	-1.060	40	0		AAABRL
[O-]C1=NNC([O-])=NN1	4578623	169388731	/nfs/dbraw/zinc/38/87/31/169388731.db2.gz	XMKLTEGSALONPH-UHFFFAOYSA-N	-2	0	116.080	-1.572	40	0		AAABRL
O=CN(CC(=O)[O-])CC(=O)[O-]	1576429	169398009	/nfs/dbraw/zinc/39/80/09/169398009.db2.gz	XQFGONUUVRQZKA-UHFFFAOYSA-N	-2	0	161.113	-1.386	40	0		AAABRL
O=CN[C@@H](CC(=O)[O-])C(=O)[O-]	895470	169398465	/nfs/dbraw/zinc/39/84/65/169398465.db2.gz	MQUUQXIFCBBFDP-VKHMYHEASA-N	-2	0	161.113	-1.340	40	0	endogenous,in-man	AAABRL
O=S(=O)([O-])N(O)S(=O)(=O)[O-]	247650237	169411853	/nfs/dbraw/zinc/41/18/53/169411853.db2.gz	MNWRMTPYEUYRSI-UHFFFAOYSA-N	-2	0	193.158	-1.717	40	0	in-vitro	AAABRL
O=C([O-])C(O)(O)C(O)(O)C(=O)[O-]	1680020	171000590	/nfs/dbraw/zinc/00/05/90/171000590.db2.gz	XHWHHMNORMIBBB-UHFFFAOYSA-N	-2	0	182.084	-3.483	40	0		AAABRL
O=C([O-])C(C(=O)[O-])C(=O)[O-]	1709914	171001390	/nfs/dbraw/zinc/00/13/90/171001390.db2.gz	RKGQUTNLMXNUME-UHFFFAOYSA-N	-3	0	148.070	-1.144	40	0		AAABRL
O=C([O-])c1nnc(C(=O)[O-])nn1	1711849	171001485	/nfs/dbraw/zinc/00/14/85/171001485.db2.gz	AXOPFPWGMCWLBB-UHFFFAOYSA-N	-2	0	170.084	-1.337	40	0		AAABRL
O=C([O-])C(CO)(CO)C(=O)[O-]	2540018	171006726	/nfs/dbraw/zinc/00/67/26/171006726.db2.gz	KTGAFVGVECOGCK-UHFFFAOYSA-N	-2	0	164.113	-1.873	40	0		AAABRL
O=C([O-])C(=O)C[P@](=O)([O-])O	4095926	171011349	/nfs/dbraw/zinc/01/13/49/171011349.db2.gz	CHDDAVCOAOFSLD-UHFFFAOYSA-N	-2	0	168.041	-1.182	40	0	in-vivo	AAABRL
O=C([O-])c1nnc2[n-]cnn2c1=O	100227262	171144442	/nfs/dbraw/zinc/14/44/42/171144442.db2.gz	JIBDAVOXBCHZPL-UHFFFAOYSA-N	-2	0	181.111	-1.489	40	0		AAABRL
O=c1nc2[n-]ncnc-2c(=O)[n-]1	1704493	171221234	/nfs/dbraw/zinc/22/12/34/171221234.db2.gz	IDJLTUNWTSUIHO-UHFFFAOYSA-N	-2	0	165.112	-1.647	40	0	in-vitro	AAABRL
O=c1cnc(=O)[n-][n-]1	8652474	351356236	/nfs/dbraw/zinc/35/62/36/351356236.db2.gz	MCKCYAAXZPKZQD-UHFFFAOYSA-N	-2	0	113.076	-1.542	40	0		AAABRL
C[C@@H](O)[C@H](O)[P@@](=O)([O-])O	38788811	351483134	/nfs/dbraw/zinc/48/31/34/351483134.db2.gz	MXMXXUIOCREOTJ-PWNYCUMCSA-N	-2	0	156.074	-1.137	40	0	in-vitro	AAABRL
O=C([O-])CNC(=O)P(=O)([O-])[O-]	238607729	351822669	/nfs/dbraw/zinc/82/26/69/351822669.db2.gz	OIDMSLUOGPKXNP-UHFFFAOYSA-N	-3	0	183.056	-1.042	40	0		AAABRL
O=S(=O)([O-])NS(=O)(=O)[O-]	247664325	371734500	/nfs/dbraw/zinc/73/45/00/371734500.db2.gz	VKHQYTLHHOQKSC-UHFFFAOYSA-N	-2	0	177.159	-1.818	40	0		AAABRL
O=S(=O)([O-])CCc1nn[n-]n1	5395789	1423272033	/nfs/dbraw/zinc/27/20/33/1423272033.db2.gz	OGKVIABLOCTJMT-UHFFFAOYSA-N	-2	0	178.173	-1.370	40	0		AAABRL
C(Cc1nnn[n-]1)Cc1nnn[n-]1	6184866	1429586872	/nfs/dbraw/zinc/58/68/72/1429586872.db2.gz	ZSDFUHKAFFDSKW-UHFFFAOYSA-N	-2	0	180.175	-1.112	40	0		AAABRL
O=C1[N-]C(=O)NC(C(=O)[O-])N1	1572549	560182416	/nfs/dbraw/zinc/18/24/16/560182416.db2.gz	IRFZLMWJJPULRF-UHFFFAOYSA-N	-2	0	159.101	-1.581	40	0	in-vitro	AAABRL