smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000001530267	560181288	/nfs/dbraw/zinc/18/12/88/560181288.db2.gz	QUAADUAOVLZBJM-NTSWFWBYSA-N	-1	0	243.219	-1.338	1	30	in-vitro,metabolite	BAEFRM
N#CC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000001530268	560181315	/nfs/dbraw/zinc/18/13/15/560181315.db2.gz	QUAADUAOVLZBJM-RITPCOANSA-N	-1	0	243.219	-1.338	1	30	in-vitro,metabolite	BAEFRM
N#CC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000001530269	560181324	/nfs/dbraw/zinc/18/13/24/560181324.db2.gz	QUAADUAOVLZBJM-PHDIDXHHSA-N	-1	0	243.219	-1.338	1	30	in-vitro,metabolite	BAEFRM
O=C([O-])[C@@H]1C=CCn2c(=O)n(CS)c(=O)n21	ZINC000003814160	182505805	/nfs/dbraw/zinc/50/58/05/182505805.db2.gz	MYJYWAFMHQMLBI-YFKPBYRVSA-N	-1	0	243.244	-1.106	1	30		BAEFRM
O=C([O-])[C@H]1C=CCn2c(=O)n(CS)c(=O)n21	ZINC000026952832	182531716	/nfs/dbraw/zinc/53/17/16/182531716.db2.gz	MYJYWAFMHQMLBI-RXMQYKEDSA-N	-1	0	243.244	-1.106	1	30		BAEFRM
N=NC(NN)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000028243893	181185440	/nfs/dbraw/zinc/18/54/40/181185440.db2.gz	SGWXHRZPLKMEMW-QMMMGPOBSA-N	-1	0	237.263	-1.035	1	30		BAEFRM
[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000040439585	571761443	/nfs/dbraw/zinc/76/14/43/571761443.db2.gz	FKBFDTRILNZGAI-IMJSIDKUSA-N	-1	0	236.249	-1.712	1	30	endogenous,in-man	BAEFRM
[NH3+][C@@H](CC(=O)N[C@@H](CS)C(=O)[O-])C(=O)[O-]	ZINC000050026822	574414890	/nfs/dbraw/zinc/41/48/90/574414890.db2.gz	JTEFQKZURQBRIV-IMJSIDKUSA-N	-1	0	236.249	-1.712	1	30	endogenous,in-vitro	BAEFRM
[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050026837	571765410	/nfs/dbraw/zinc/76/54/10/571765410.db2.gz	FKBFDTRILNZGAI-IUYQGCFVSA-N	-1	0	236.249	-1.712	1	30	endogenous,in-man	BAEFRM
[NH3+][C@@H](CC(=O)N[C@H](CS)C(=O)[O-])C(=O)[O-]	ZINC000050026840	574414879	/nfs/dbraw/zinc/41/48/79/574414879.db2.gz	JTEFQKZURQBRIV-IUYQGCFVSA-N	-1	0	236.249	-1.712	1	30	endogenous,in-vitro	BAEFRM
[NH3+][C@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000050027260	571767002	/nfs/dbraw/zinc/76/70/02/571767002.db2.gz	FKBFDTRILNZGAI-DMTCNVIQSA-N	-1	0	236.249	-1.712	1	30	endogenous,in-man	BAEFRM
[NH3+][C@H](CC(=O)N[C@@H](CS)C(=O)[O-])C(=O)[O-]	ZINC000050027263	574414951	/nfs/dbraw/zinc/41/49/51/574414951.db2.gz	JTEFQKZURQBRIV-DMTCNVIQSA-N	-1	0	236.249	-1.712	1	30	endogenous,in-vitro	BAEFRM
[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027292	571766818	/nfs/dbraw/zinc/76/68/18/571766818.db2.gz	FKBFDTRILNZGAI-QWWZWVQMSA-N	-1	0	236.249	-1.712	1	30	endogenous,in-man	BAEFRM
[NH3+][C@H](CC(=O)N[C@H](CS)C(=O)[O-])C(=O)[O-]	ZINC000050027294	574414957	/nfs/dbraw/zinc/41/49/57/574414957.db2.gz	JTEFQKZURQBRIV-QWWZWVQMSA-N	-1	0	236.249	-1.712	1	30	endogenous,in-vitro	BAEFRM
O=C(COP(=O)([O-])[O-])N(O)CCCO	ZINC000064437140	182000401	/nfs/dbraw/zinc/00/04/01/182000401.db2.gz	IBLNNYVSIPKXRB-UHFFFAOYSA-N	-1	0	229.125	-1.304	1	30		BAEFRM
O=C([O-])[C@@H]1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CS)O1	ZINC000072106398	182520943	/nfs/dbraw/zinc/52/09/43/182520943.db2.gz	ZIZUGGGWLMPMLD-XUUWZHRGSA-N	-1	0	238.261	-1.759	1	30		BAEFRM
COC1=C([O-])[C@H](O)[C@@](C)(O)[C@H](O)C1=O	ZINC000100124383	174012402	/nfs/dbraw/zinc/01/24/02/174012402.db2.gz	LRBPRGJTEKWLOW-CSMHCCOUSA-N	-1	0	204.178	-1.542	1	30		BAEFRM
NC(=O)C[C@@H](N)C(=O)NC(CS)C(=O)[O-]	ZINC000100386020	574417426	/nfs/dbraw/zinc/41/74/26/574417426.db2.gz	GRNDSWVBJQHSBF-GSVOUGTGSA-N	-1	0	235.265	-1.480	1	30	endogenous,in-vitro	BAEFRM
NC(=O)C[C@H](N)C(=O)NC(CS)C(=O)[O-]	ZINC000100386023	574417434	/nfs/dbraw/zinc/41/74/34/574417434.db2.gz	GRNDSWVBJQHSBF-VKHMYHEASA-N	-1	0	235.265	-1.480	1	30	endogenous,in-vitro	BAEFRM
COC1=CC(=O)C(N[C@@H](CO)C(=O)[O-])=CC1=O	ZINC000100958625	174012464	/nfs/dbraw/zinc/01/24/64/174012464.db2.gz	DAIODCQFXXBJKC-LURJTMIESA-N	-1	0	241.199	-1.413	1	30		BAEFRM
CC(=O)COc1c([O-])c([C@@H](O)CO)oc1O	ZINC000101471113	188322578	/nfs/dbraw/zinc/32/25/78/188322578.db2.gz	VXKXIIGAQNDFQT-CAHLUQPWSA-N	-1	0	232.188	-1.360	1	30		BAEFRM
C[S@@+](N)(=O)CC[C@H]([NH3+])P(=O)([O-])[O-]	ZINC000102967412	188324070	/nfs/dbraw/zinc/32/40/70/188324070.db2.gz	ANYGMAGILNQIEA-LJEIHNFPSA-O	-1	0	217.207	-1.158	1	30		BAEFRM
C[S@+](N)(=O)CC[C@H]([NH3+])P(=O)([O-])[O-]	ZINC000102967414	187291354	/nfs/dbraw/zinc/29/13/54/187291354.db2.gz	ANYGMAGILNQIEA-BAVBESHTSA-O	-1	0	217.207	-1.158	1	30		BAEFRM
N#Cc1[nH]nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[O-]	ZINC000169319312	181061775	/nfs/dbraw/zinc/06/17/75/181061775.db2.gz	PFRVJXKYQUQXAO-SLIFDOOISA-N	-1	0	241.203	-3.112	1	30		BAEFRM
N#Cc1[nH]nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[O-]	ZINC000169319314	181070750	/nfs/dbraw/zinc/07/07/50/181070750.db2.gz	PFRVJXKYQUQXAO-QJUKUISJSA-N	-1	0	241.203	-3.112	1	30		BAEFRM
C=C1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000169321429	187226624	/nfs/dbraw/zinc/22/66/24/187226624.db2.gz	NALWIILQXSLCFE-ATRFCDNQSA-N	-1	0	244.178	-1.560	1	30		BAEFRM
NC1=C(N)[C@@H](N)N(OS(=O)(=O)[O-])C=N1	ZINC000086863109	181337575	/nfs/dbraw/zinc/33/75/75/181337575.db2.gz	KKEHGMYZCBDDOV-BYPYZUCNSA-N	-1	0	223.214	-2.564	2	30		BAEFRM
NC1C(=O)NC(=O)N(OS(=O)(=O)[O-])[C@H]1N	ZINC000086863323	181337900	/nfs/dbraw/zinc/33/79/00/181337900.db2.gz	BIRATDJMXNKGMN-UWTATZPHSA-N	-1	0	240.197	-2.283	2	30		BAEFRM
N=C1NC(N)=C(N)[C@@H](O)N1OS(=O)(=O)[O-]	ZINC000100496574	527137778	/nfs/dbraw/zinc/13/77/78/527137778.db2.gz	SXBGFIBJPWPFRU-GSVOUGTGSA-N	-1	0	239.213	-3.244	2	30		BAEFRM
N=C1NC(N)=C(N)[C@H](O)N1OS(=O)(=O)[O-]	ZINC000100496575	527137228	/nfs/dbraw/zinc/13/72/28/527137228.db2.gz	SXBGFIBJPWPFRU-VKHMYHEASA-N	-1	0	239.213	-3.244	2	30		BAEFRM
NC1=C(N)[C@H](N)N(OS(=O)(=O)[O-])C=N1	ZINC000100502011	181337926	/nfs/dbraw/zinc/33/79/26/181337926.db2.gz	KKEHGMYZCBDDOV-SCSAIBSYSA-N	-1	0	223.214	-2.564	2	30		BAEFRM
NC1C(=O)NC(=O)N(OS(=O)(=O)[O-])[C@@H]1N	ZINC000100504665	181338398	/nfs/dbraw/zinc/33/83/98/181338398.db2.gz	BIRATDJMXNKGMN-REOHCLBHSA-N	-1	0	240.197	-2.079	2	30		BAEFRM
CN(CCO)C(=[NH2+])NOP(=O)([O-])[O-]	ZINC000205465657	348526113	/nfs/dbraw/zinc/52/61/13/348526113.db2.gz	KXOMTWKIJNUMOX-UHFFFAOYSA-N	-1	0	213.130	-1.751	2	30		BAEFRM
NC1=NC(=O)C[C@H](N)N1OS(=O)(=O)[O-]	ZINC000205480010	348530765	/nfs/dbraw/zinc/53/07/65/348530765.db2.gz	ULFHDTFYISXAQN-UWTATZPHSA-N	-1	0	224.198	-1.965	2	30		BAEFRM