smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](NC(=O)CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000005273802	194404216	/nfs/dbraw/zinc/40/42/16/194404216.db2.gz	GVUGADOWXGKRAE-SRVKXCTJSA-N	-1	0	451.436	-0.088	50	5		JBBARM
C[C@@H](NC(=O)[C@H](C)NC(=O)CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000005273804	554488091	/nfs/dbraw/zinc/48/80/91/554488091.db2.gz	GVUGADOWXGKRAE-TUAOUCFPSA-N	-1	0	451.436	-0.088	50	5		JBBARM
Cn1c2nc(N3CCN(C(=O)CCC(=O)[O-])CC3)n(Cc3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]c1=O	ZINC000008435038	194446141	/nfs/dbraw/zinc/44/61/41/194446141.db2.gz	LERMHBXFXPARSD-UHFFFAOYSA-N	-1	0	485.457	-0.107	50	5	biogenic,in-vitro	JBBARM
COc1ccccc1C(=O)[N-]C(=O)COC(=O)CNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1	ZINC000008824916	554712594	/nfs/dbraw/zinc/71/25/94/554712594.db2.gz	YQJQJPMOSKPHKG-UHFFFAOYSA-N	-1	0	466.428	-0.036	50	5		JBBARM
CCn1cc([N+](=O)[O-])c(C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)n1	ZINC000009201519	194592000	/nfs/dbraw/zinc/59/20/00/194592000.db2.gz	CTXRDMUXBDVZPC-IINYFYTJSA-N	-1	0	495.503	-0.521	50	5		JBBARM
CCn1cc([N+](=O)[O-])c(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)n1	ZINC000009201524	554972212	/nfs/dbraw/zinc/97/22/12/554972212.db2.gz	CTXRDMUXBDVZPC-QMTHXVAHSA-N	-1	0	495.503	-0.521	50	5		JBBARM
CCn1cc([N+](=O)[O-])c(C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@@H]23)n1	ZINC000009201532	554972254	/nfs/dbraw/zinc/97/22/54/554972254.db2.gz	CTXRDMUXBDVZPC-HZMBPMFUSA-N	-1	0	495.503	-0.521	50	5		JBBARM
CCn1cc([N+](=O)[O-])c(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@@H]23)n1	ZINC000009201538	554972167	/nfs/dbraw/zinc/97/21/67/554972167.db2.gz	CTXRDMUXBDVZPC-YGRLFVJLSA-N	-1	0	495.503	-0.521	50	5		JBBARM
COc1nn([C@H](C)C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@H]23)cc1[N+](=O)[O-]	ZINC000009431456	555200167	/nfs/dbraw/zinc/20/01/67/555200167.db2.gz	GLDGDCSEABFHHL-CFEGQOMGSA-N	-1	0	469.432	-0.337	50	5		JBBARM
COc1nn([C@H](C)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@H]23)cc1[N+](=O)[O-]	ZINC000009431461	555200189	/nfs/dbraw/zinc/20/01/89/555200189.db2.gz	GLDGDCSEABFHHL-VRSPKCAYSA-N	-1	0	469.432	-0.337	50	5		JBBARM
Cc1c([N+](=O)[O-])cnn1CC(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12	ZINC000009431514	555200429	/nfs/dbraw/zinc/20/04/29/555200429.db2.gz	CEHKSBHEZISPNB-SMDDNHRTSA-N	-1	0	495.503	-0.846	50	5		JBBARM
Cc1c([N+](=O)[O-])cnn1CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12	ZINC000009431516	555200418	/nfs/dbraw/zinc/20/04/18/555200418.db2.gz	CEHKSBHEZISPNB-BXUZGUMPSA-N	-1	0	495.503	-0.846	50	5		JBBARM
Cc1c([N+](=O)[O-])cnn1CC(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12	ZINC000009431518	555200431	/nfs/dbraw/zinc/20/04/31/555200431.db2.gz	CEHKSBHEZISPNB-FZMZJTMJSA-N	-1	0	495.503	-0.846	50	5		JBBARM
Cc1c([N+](=O)[O-])cnn1CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12	ZINC000009431520	194776481	/nfs/dbraw/zinc/77/64/81/194776481.db2.gz	CEHKSBHEZISPNB-RISCZKNCSA-N	-1	0	495.503	-0.846	50	5		JBBARM
C[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)n1cc([N+](=O)[O-])cn1	ZINC000009431550	194776448	/nfs/dbraw/zinc/77/64/48/194776448.db2.gz	CFMVGEZITPEHLY-LJXOEOAUSA-N	-1	0	495.503	-0.593	50	5		JBBARM
C[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)n1cc([N+](=O)[O-])cn1	ZINC000009431555	555200617	/nfs/dbraw/zinc/20/06/17/555200617.db2.gz	CFMVGEZITPEHLY-KZJPANMKSA-N	-1	0	495.503	-0.593	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)[C@H]2SC1	ZINC000009431613	555200605	/nfs/dbraw/zinc/20/06/05/555200605.db2.gz	JSMGLSFRHRBDHH-BLLLJJGKSA-N	-1	0	453.433	-0.290	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)[C@H]2SC1	ZINC000009431615	555200573	/nfs/dbraw/zinc/20/05/73/555200573.db2.gz	JSMGLSFRHRBDHH-MLGOLLRUSA-N	-1	0	453.433	-0.290	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)[C@@H]2SC1	ZINC000009431617	555200581	/nfs/dbraw/zinc/20/05/81/555200581.db2.gz	JSMGLSFRHRBDHH-LRDDRELGSA-N	-1	0	453.433	-0.290	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)[C@@H]2SC1	ZINC000009431620	555200630	/nfs/dbraw/zinc/20/06/30/555200630.db2.gz	JSMGLSFRHRBDHH-WBMJQRKESA-N	-1	0	453.433	-0.290	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](C)n3cc([N+](=O)[O-])c(C)n3)[C@@H]2SC1	ZINC000013640350	555546916	/nfs/dbraw/zinc/54/69/16/555546916.db2.gz	YQZHGXSPEMOEII-WLTZMBQTSA-N	-1	0	453.433	-0.038	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](C)n3cc([N+](=O)[O-])c(C)n3)[C@@H]2SC1	ZINC000013640353	555546905	/nfs/dbraw/zinc/54/69/05/555546905.db2.gz	YQZHGXSPEMOEII-CVKUXFQVSA-N	-1	0	453.433	-0.038	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCn3cc([N+](=O)[O-])c(C)n3)[C@@H]2SC1	ZINC000013640367	555546961	/nfs/dbraw/zinc/54/69/61/555546961.db2.gz	JBWNOAKPTCJDCS-BBRMVZONSA-N	-1	0	453.433	-0.208	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCn3cc([N+](=O)[O-])c(C)n3)[C@H]2SC1	ZINC000013640370	555546962	/nfs/dbraw/zinc/54/69/62/555546962.db2.gz	JBWNOAKPTCJDCS-XJKSGUPXSA-N	-1	0	453.433	-0.208	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCn3cc([N+](=O)[O-])c(C)n3)[C@@H]2SC1	ZINC000013640372	519755231	/nfs/dbraw/zinc/75/52/31/519755231.db2.gz	JBWNOAKPTCJDCS-CJNGLKHVSA-N	-1	0	453.433	-0.208	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCn3cc([N+](=O)[O-])c(C)n3)[C@H]2SC1	ZINC000013640374	555546922	/nfs/dbraw/zinc/54/69/22/555546922.db2.gz	JBWNOAKPTCJDCS-CZUORRHYSA-N	-1	0	453.433	-0.208	50	5		JBBARM
COc1nn([C@H](C)C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]23)cc1[N+](=O)[O-]	ZINC000013847955	525095964	/nfs/dbraw/zinc/09/59/64/525095964.db2.gz	GLDGDCSEABFHHL-GJCVFUNYSA-N	-1	0	469.432	-0.337	50	5		JBBARM
COc1nn([C@H](C)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]23)cc1[N+](=O)[O-]	ZINC000013847961	555634198	/nfs/dbraw/zinc/63/41/98/555634198.db2.gz	GLDGDCSEABFHHL-ISOUQZKMSA-N	-1	0	469.432	-0.337	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCn3ncc([N+](=O)[O-])c3C)[C@@H]2SC1	ZINC000020602380	555843414	/nfs/dbraw/zinc/84/34/14/555843414.db2.gz	QKOBZDFIORSTSW-BBRMVZONSA-N	-1	0	453.433	-0.208	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCn3ncc([N+](=O)[O-])c3C)[C@H]2SC1	ZINC000020602381	555843432	/nfs/dbraw/zinc/84/34/32/555843432.db2.gz	QKOBZDFIORSTSW-XJKSGUPXSA-N	-1	0	453.433	-0.208	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCn3ncc([N+](=O)[O-])c3C)[C@@H]2SC1	ZINC000020602382	555843425	/nfs/dbraw/zinc/84/34/25/555843425.db2.gz	QKOBZDFIORSTSW-CJNGLKHVSA-N	-1	0	453.433	-0.208	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCn3ncc([N+](=O)[O-])c3C)[C@H]2SC1	ZINC000020602383	555843407	/nfs/dbraw/zinc/84/34/07/555843407.db2.gz	QKOBZDFIORSTSW-CZUORRHYSA-N	-1	0	453.433	-0.208	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCn3nc([N+](=O)[O-])cc3C)[C@@H]2SC1	ZINC000020613995	195186282	/nfs/dbraw/zinc/18/62/82/195186282.db2.gz	DEPLWQMKRFHQNQ-BBRMVZONSA-N	-1	0	453.433	-0.208	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCn3nc([N+](=O)[O-])cc3C)[C@H]2SC1	ZINC000020613997	195186247	/nfs/dbraw/zinc/18/62/47/195186247.db2.gz	DEPLWQMKRFHQNQ-XJKSGUPXSA-N	-1	0	453.433	-0.208	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCn3nc([N+](=O)[O-])cc3C)[C@@H]2SC1	ZINC000020613999	195186274	/nfs/dbraw/zinc/18/62/74/195186274.db2.gz	DEPLWQMKRFHQNQ-CJNGLKHVSA-N	-1	0	453.433	-0.208	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCn3nc([N+](=O)[O-])cc3C)[C@H]2SC1	ZINC000020614001	195186231	/nfs/dbraw/zinc/18/62/31/195186231.db2.gz	DEPLWQMKRFHQNQ-CZUORRHYSA-N	-1	0	453.433	-0.208	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCCn3cc([N+](=O)[O-])cn3)[C@@H]2SC1	ZINC000020614003	195186221	/nfs/dbraw/zinc/18/62/21/195186221.db2.gz	HVSUOLBOVPXWJN-BBRMVZONSA-N	-1	0	453.433	-0.127	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCCn3cc([N+](=O)[O-])cn3)[C@H]2SC1	ZINC000020614005	195186293	/nfs/dbraw/zinc/18/62/93/195186293.db2.gz	HVSUOLBOVPXWJN-XJKSGUPXSA-N	-1	0	453.433	-0.127	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCCn3cc([N+](=O)[O-])cn3)[C@@H]2SC1	ZINC000020614007	195186314	/nfs/dbraw/zinc/18/63/14/195186314.db2.gz	HVSUOLBOVPXWJN-CJNGLKHVSA-N	-1	0	453.433	-0.127	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCCn3cc([N+](=O)[O-])cn3)[C@H]2SC1	ZINC000020614009	195186345	/nfs/dbraw/zinc/18/63/45/195186345.db2.gz	HVSUOLBOVPXWJN-CZUORRHYSA-N	-1	0	453.433	-0.127	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](C)Cn3cc([N+](=O)[O-])cn3)[C@@H]2SC1	ZINC000022535242	519755270	/nfs/dbraw/zinc/75/52/70/519755270.db2.gz	CYNLMLKOVGVVSN-WLTZMBQTSA-N	-1	0	453.433	-0.271	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](C)Cn3cc([N+](=O)[O-])cn3)[C@@H]2SC1	ZINC000022535247	519755357	/nfs/dbraw/zinc/75/53/57/519755357.db2.gz	CYNLMLKOVGVVSN-CVKUXFQVSA-N	-1	0	453.433	-0.271	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](C)n3nc([N+](=O)[O-])cc3C)[C@@H]2SC1	ZINC000022535266	519755404	/nfs/dbraw/zinc/75/54/04/519755404.db2.gz	NNBFYFCNUCSAON-WLTZMBQTSA-N	-1	0	453.433	-0.038	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](C)n3nc([N+](=O)[O-])cc3C)[C@@H]2SC1	ZINC000022535271	519755459	/nfs/dbraw/zinc/75/54/59/519755459.db2.gz	NNBFYFCNUCSAON-CVKUXFQVSA-N	-1	0	453.433	-0.038	50	5		JBBARM
COc1nn(CCC(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]23)cc1[N+](=O)[O-]	ZINC000022705430	525096389	/nfs/dbraw/zinc/09/63/89/525096389.db2.gz	NFIXRZIAHKKIMQ-LRDDRELGSA-N	-1	0	469.432	-0.508	50	5		JBBARM
COc1nn(CCC(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]23)cc1[N+](=O)[O-]	ZINC000022705434	525096218	/nfs/dbraw/zinc/09/62/18/525096218.db2.gz	NFIXRZIAHKKIMQ-WBMJQRKESA-N	-1	0	469.432	-0.508	50	5		JBBARM
COc1nn(CCC(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@H]23)cc1[N+](=O)[O-]	ZINC000022705437	525095990	/nfs/dbraw/zinc/09/59/90/525095990.db2.gz	NFIXRZIAHKKIMQ-BLLLJJGKSA-N	-1	0	469.432	-0.508	50	5		JBBARM
COc1nn(CCC(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@H]23)cc1[N+](=O)[O-]	ZINC000022705439	525096365	/nfs/dbraw/zinc/09/63/65/525096365.db2.gz	NFIXRZIAHKKIMQ-MLGOLLRUSA-N	-1	0	469.432	-0.508	50	5		JBBARM
C[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12)n1cc([N+](=O)[O-])cn1	ZINC000022754758	526114057	/nfs/dbraw/zinc/11/40/57/526114057.db2.gz	CFMVGEZITPEHLY-IMIVBSTGSA-N	-1	0	495.503	-0.593	50	5		JBBARM
C[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12)n1cc([N+](=O)[O-])cn1	ZINC000022754768	526100303	/nfs/dbraw/zinc/10/03/03/526100303.db2.gz	CFMVGEZITPEHLY-LXORQNMDSA-N	-1	0	495.503	-0.593	50	5		JBBARM
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(SCc2cc([N+](=O)[O-])ccc2[O-])n1	ZINC000025782760	556234610	/nfs/dbraw/zinc/23/46/10/556234610.db2.gz	JXIKYSYYTDTHBG-SDPXSBNPSA-N	-1	0	450.433	-0.074	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](C)n3nc([N+](=O)[O-])cc3C)[C@H]2SC1	ZINC000033874348	569636892	/nfs/dbraw/zinc/63/68/92/569636892.db2.gz	NNBFYFCNUCSAON-YYDSMBMDSA-N	-1	0	453.433	-0.038	50	5		JBBARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](C)n3nc([N+](=O)[O-])cc3C)[C@H]2SC1	ZINC000033874350	519755264	/nfs/dbraw/zinc/75/52/64/519755264.db2.gz	NNBFYFCNUCSAON-JIYNIHLBSA-N	-1	0	453.433	-0.038	50	5		JBBARM
Cc1ncc([N+](=O)[O-])n1CCOC(=O)CN(CC(=O)[O-])CC(=O)OCCn1c(C)ncc1[N+](=O)[O-]	ZINC000034026771	569639428	/nfs/dbraw/zinc/63/94/28/569639428.db2.gz	AWSWJRUMDBPELJ-UHFFFAOYSA-N	-1	0	497.421	-0.314	50	5		JBBARM
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