smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000005131766	344959852	/nfs/dbraw/zinc/95/98/52/344959852.db2.gz	OABOXRPGTFRBFZ-IMJSIDKUSA-N	-1	3	224.307	-1.257	10	30	endogenous,in-man	BAEEHM
N[C@H](CS)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000013520354	362555466	/nfs/dbraw/zinc/55/54/66/362555466.db2.gz	OABOXRPGTFRBFZ-DMTCNVIQSA-N	-1	3	224.307	-1.257	10	30	endogenous,in-man	BAEEHM
N[C@@H](CS)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000013520359	362555302	/nfs/dbraw/zinc/55/53/02/362555302.db2.gz	OABOXRPGTFRBFZ-IUYQGCFVSA-N	-1	3	224.307	-1.257	10	30	endogenous,in-man	BAEEHM
N[C@H](CS)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000013520363	362555472	/nfs/dbraw/zinc/55/54/72/362555472.db2.gz	OABOXRPGTFRBFZ-QWWZWVQMSA-N	-1	3	224.307	-1.257	10	30	endogenous,in-man	BAEEHM
N#CCNC(=O)CSC[C@H](N)C(=O)[O-]	ZINC000019474337	181042619	/nfs/dbraw/zinc/04/26/19/181042619.db2.gz	SJZCWPFNERKWKC-YFKPBYRVSA-N	-1	3	217.250	-1.229	10	30		BAEEHM
N#CCNC(=O)CSC[C@@H](N)C(=O)[O-]	ZINC000019474338	181042722	/nfs/dbraw/zinc/04/27/22/181042722.db2.gz	SJZCWPFNERKWKC-RXMQYKEDSA-N	-1	3	217.250	-1.229	10	30		BAEEHM
C#CCNC(=O)CSC[C@H](N)C(=O)[O-]	ZINC000019489102	166174380	/nfs/dbraw/zinc/17/43/80/166174380.db2.gz	SIVYVRYPVLBUIQ-LURJTMIESA-N	-1	3	216.262	-1.119	10	30		BAEEHM
C#CCNC(=O)CSC[C@@H](N)C(=O)[O-]	ZINC000019489103	166174637	/nfs/dbraw/zinc/17/46/37/166174637.db2.gz	SIVYVRYPVLBUIQ-ZCFIWIBFSA-N	-1	3	216.262	-1.119	10	30		BAEEHM
C#CC[C@@H](NC(=O)[C@@H](N)CC#C)C(=O)[O-]	ZINC000029467847	188358397	/nfs/dbraw/zinc/35/83/97/188358397.db2.gz	QNXFWELSFAEUDM-JGVFFNPUSA-N	-1	3	208.217	-1.070	10	30		BAEEHM
C#CC[C@@H](N)C(=O)N[C@H](CC#C)C(=O)[O-]	ZINC000029467848	188181009	/nfs/dbraw/zinc/18/10/09/188181009.db2.gz	QNXFWELSFAEUDM-HTQZYQBOSA-N	-1	3	208.217	-1.070	10	30		BAEEHM
NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000038522501	181245200	/nfs/dbraw/zinc/24/52/00/181245200.db2.gz	AYKQJQVWUYEZNU-IMJSIDKUSA-N	-1	3	235.265	-2.312	10	30	endogenous,in-man	BAEEHM
C#CC[N-]S(=O)(=O)c1c[nH]nc1N	ZINC000040316013	187354904	/nfs/dbraw/zinc/35/49/04/187354904.db2.gz	UEBMONWCQHBMSY-UHFFFAOYSA-N	-1	3	200.223	-1.097	10	30		BAEEHM
NC(=O)CC[C@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000040439566	571761393	/nfs/dbraw/zinc/76/13/93/571761393.db2.gz	YHDXIZKDOIWPBW-WHFBIAKZSA-N	-1	3	249.292	-1.922	10	30	endogenous,in-man	BAEEHM
N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000040439568	571761494	/nfs/dbraw/zinc/76/14/94/571761494.db2.gz	YXQDRIRSAHTJKM-IMJSIDKUSA-N	-1	3	208.239	-2.195	10	30	endogenous,in-man	BAEEHM
C[C@H](O)[C@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000040439571	571761366	/nfs/dbraw/zinc/76/13/66/571761366.db2.gz	WYVKPHCYMTWUCW-YUPRTTJUSA-N	-1	3	222.266	-1.806	10	30	endogenous,in-vitro	BAEEHM
NC(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000040439657	571761983	/nfs/dbraw/zinc/76/19/83/571761983.db2.gz	XIPZDANNDPMZGQ-WHFBIAKZSA-N	-1	3	249.292	-1.922	10	30	endogenous,in-man	BAEEHM
NC(=O)CC[C@H](N)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050026930	571765690	/nfs/dbraw/zinc/76/56/90/571765690.db2.gz	XIPZDANNDPMZGQ-CRCLSJGQSA-N	-1	3	249.292	-1.922	10	30	endogenous,in-man	BAEEHM
N[C@@H](CS)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000050027059	571766278	/nfs/dbraw/zinc/76/62/78/571766278.db2.gz	YXQDRIRSAHTJKM-IUYQGCFVSA-N	-1	3	208.239	-2.195	10	30	endogenous,in-man	BAEEHM
NC(=O)CC[C@@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000050027062	571766300	/nfs/dbraw/zinc/76/63/00/571766300.db2.gz	YHDXIZKDOIWPBW-CRCLSJGQSA-N	-1	3	249.292	-1.922	10	30	endogenous,in-man	BAEEHM
C[C@H](O)[C@@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000050027066	571766180	/nfs/dbraw/zinc/76/61/80/571766180.db2.gz	WYVKPHCYMTWUCW-VAYJURFESA-N	-1	3	222.266	-1.806	10	30	endogenous,in-vitro	BAEEHM
NC(=O)C[C@@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000050027072	571766172	/nfs/dbraw/zinc/76/61/72/571766172.db2.gz	AYKQJQVWUYEZNU-IUYQGCFVSA-N	-1	3	235.265	-2.312	10	30	endogenous,in-man	BAEEHM
NC(=O)CC[C@H](NC(=O)[C@H](N)CS)C(=O)[O-]	ZINC000050027496	571767581	/nfs/dbraw/zinc/76/75/81/571767581.db2.gz	YHDXIZKDOIWPBW-UHNVWZDZSA-N	-1	3	249.292	-1.922	10	30	endogenous,in-man	BAEEHM
N[C@H](CS)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000050027499	571767477	/nfs/dbraw/zinc/76/74/77/571767477.db2.gz	YXQDRIRSAHTJKM-DMTCNVIQSA-N	-1	3	208.239	-2.195	10	30	endogenous,in-man	BAEEHM
NC(=O)C[C@H](NC(=O)[C@H](N)CS)C(=O)[O-]	ZINC000050027519	571767625	/nfs/dbraw/zinc/76/76/25/571767625.db2.gz	AYKQJQVWUYEZNU-DMTCNVIQSA-N	-1	3	235.265	-2.312	10	30	endogenous,in-man	BAEEHM
N[C@H](CS)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000050027534	571768286	/nfs/dbraw/zinc/76/82/86/571768286.db2.gz	YXQDRIRSAHTJKM-QWWZWVQMSA-N	-1	3	208.239	-2.195	10	30	endogenous,in-man	BAEEHM
NC(=O)CC[C@@H](NC(=O)[C@H](N)CS)C(=O)[O-]	ZINC000050027535	571768165	/nfs/dbraw/zinc/76/81/65/571768165.db2.gz	YHDXIZKDOIWPBW-RFZPGFLSSA-N	-1	3	249.292	-1.922	10	30	endogenous,in-man	BAEEHM
C[C@H](O)[C@@H](NC(=O)[C@H](N)CS)C(=O)[O-]	ZINC000050027537	574415027	/nfs/dbraw/zinc/41/50/27/574415027.db2.gz	WYVKPHCYMTWUCW-VPENINKCSA-N	-1	3	222.266	-1.806	10	30	endogenous,in-man	BAEEHM
NC(=O)C[C@@H](NC(=O)[C@H](N)CS)C(=O)[O-]	ZINC000050027542	571768310	/nfs/dbraw/zinc/76/83/10/571768310.db2.gz	AYKQJQVWUYEZNU-QWWZWVQMSA-N	-1	3	235.265	-2.312	10	30	endogenous,in-man	BAEEHM
NC(=O)CC[C@@H](N)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000050027571	571768102	/nfs/dbraw/zinc/76/81/02/571768102.db2.gz	XIPZDANNDPMZGQ-UHNVWZDZSA-N	-1	3	249.292	-1.922	10	30	endogenous,in-man	BAEEHM
NC(=O)CC[C@@H](N)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027604	571768187	/nfs/dbraw/zinc/76/81/87/571768187.db2.gz	XIPZDANNDPMZGQ-RFZPGFLSSA-N	-1	3	249.292	-1.922	10	30	endogenous,in-man	BAEEHM
C[C@H](O)[C@H](NC(=O)[C@H](N)CS)C(=O)[O-]	ZINC000056634881	574415292	/nfs/dbraw/zinc/41/52/92/574415292.db2.gz	WYVKPHCYMTWUCW-LMVFSUKVSA-N	-1	3	222.266	-1.806	10	30	endogenous,in-man	BAEEHM
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1[S-]	ZINC000143807168	345912965	/nfs/dbraw/zinc/91/29/65/345912965.db2.gz	VCMPRRSCFNIDNS-RLMOJYMMSA-N	-1	3	237.277	-2.140	10	30		BAEEHM
CC(=O)N[C@@H]1[C@H]([S-])O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000143807383	344333773	/nfs/dbraw/zinc/33/37/73/344333773.db2.gz	VCMPRRSCFNIDNS-OMKQZNDVSA-N	-1	3	237.277	-2.140	10	30		BAEEHM
N/C(=N\[O-])[C@@H]1CN(S(N)(=O)=O)CCO1	ZINC000167560687	346277150	/nfs/dbraw/zinc/27/71/50/346277150.db2.gz	ALWHWSXNSVAYLI-BYPYZUCNSA-N	-1	3	224.242	-2.363	10	30		BAEEHM
N/C(=N\[O-])[C@H]1CN(S(N)(=O)=O)CCO1	ZINC000167560807	346712016	/nfs/dbraw/zinc/71/20/16/346712016.db2.gz	ALWHWSXNSVAYLI-SCSAIBSYSA-N	-1	3	224.242	-2.363	10	30		BAEEHM
CN1CC[C@@H]([N-]S(=O)(=O)CC#N)C1=O	ZINC000229786521	372194516	/nfs/dbraw/zinc/19/45/16/372194516.db2.gz	IWVRLZLPYZUVOQ-ZCFIWIBFSA-N	-1	3	217.250	-1.340	10	30		BAEEHM
CN1CC[C@H]([N-]S(=O)(=O)CC#N)C1=O	ZINC000229786524	372194115	/nfs/dbraw/zinc/19/41/15/372194115.db2.gz	IWVRLZLPYZUVOQ-LURJTMIESA-N	-1	3	217.250	-1.340	10	30		BAEEHM
N#CCS(=O)(=O)[N-][C@H]1C=CS(=O)(=O)C1	ZINC000236424802	344377350	/nfs/dbraw/zinc/37/73/50/344377350.db2.gz	ONGZWANFMJFVOW-LURJTMIESA-N	-1	3	236.274	-1.260	10	30		BAEEHM
N#CCS(=O)(=O)[N-][C@@H]1C=CS(=O)(=O)C1	ZINC000236424848	346239213	/nfs/dbraw/zinc/23/92/13/346239213.db2.gz	ONGZWANFMJFVOW-ZCFIWIBFSA-N	-1	3	236.274	-1.260	10	30		BAEEHM
CC(=O)N[C@@H]1[C@@H]([S-])O[C@H](CO)[C@H](O)[C@H]1O	ZINC000238052582	360543762	/nfs/dbraw/zinc/54/37/62/360543762.db2.gz	VCMPRRSCFNIDNS-IMFYSGRJSA-N	-1	3	237.277	-2.140	10	30		BAEEHM
CC(=O)N[C@H]1[C@@H]([S-])O[C@H](CO)[C@H](O)[C@H]1O	ZINC000238127906	360596115	/nfs/dbraw/zinc/59/61/15/360596115.db2.gz	VCMPRRSCFNIDNS-QQGCVABSSA-N	-1	3	237.277	-2.140	10	30		BAEEHM
CS(=O)(=O)N1CCC[C@@H]1C(=O)N[O-]	ZINC000306646673	372050835	/nfs/dbraw/zinc/05/08/35/372050835.db2.gz	DAFFDRIFYIQZIN-RXMQYKEDSA-N	-1	3	208.239	-1.084	10	30		BAEEHM
CS(=O)(=O)N1CCC[C@H]1C(=O)N[O-]	ZINC000306646674	372050191	/nfs/dbraw/zinc/05/01/91/372050191.db2.gz	DAFFDRIFYIQZIN-YFKPBYRVSA-N	-1	3	208.239	-1.084	10	30		BAEEHM
CS(=O)(=O)[N-]N=C1CCS(=O)(=O)C1	ZINC000308295546	398290942	/nfs/dbraw/zinc/29/09/42/398290942.db2.gz	HXGJEERCECLQOU-UHFFFAOYSA-N	-1	3	226.279	-1.290	10	30		BAEEHM
CC(=O)N[C@H]1[C@H]([S-])O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000616583775	349320535	/nfs/dbraw/zinc/32/05/35/349320535.db2.gz	VCMPRRSCFNIDNS-SHGPDSBTSA-N	-1	3	237.277	-2.140	10	30		BAEEHM
CC(=O)N[C@H]1[C@H]([S-])O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000616583779	343515661	/nfs/dbraw/zinc/51/56/61/343515661.db2.gz	VCMPRRSCFNIDNS-YQXRAVKXSA-N	-1	3	237.277	-2.140	10	30		BAEEHM
CC(=O)N[C@@H]1[C@@H]([S-])O[C@@H](CO)[C@H](O)[C@H]1O	ZINC000616583834	349321458	/nfs/dbraw/zinc/32/14/58/349321458.db2.gz	VCMPRRSCFNIDNS-DMHSOCPYSA-N	-1	3	237.277	-2.140	10	30		BAEEHM
CC(=O)N[C@H]1[C@@H]([S-])O[C@@H](CO)[C@H](O)[C@H]1O	ZINC000616583837	349321440	/nfs/dbraw/zinc/32/14/40/349321440.db2.gz	VCMPRRSCFNIDNS-GWVFRZDISA-N	-1	3	237.277	-2.140	10	30		BAEEHM