smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=O)CC[C@H]([NH3+])C(=O)N[C@H](Cc1cnc[nH]1)C(N)=O	ZINC000096921278	185130801	/nfs/dbraw/zinc/13/08/01/185130801.db2.gz	PRWHDGWJTJKCMM-JGVFFNPUSA-N	1	1	282.304	-2.485	1	0		CAAFMO
Nc1nc2[nH]cc(C[NH2+][C@H]3C=C[C@@H](O)[C@@H]3O)c2c(=O)[nH]1	ZINC000006622452	170220092	/nfs/dbraw/zinc/22/00/92/170220092.db2.gz	WYROLENTHWJFLR-LKEWCRSYSA-N	1	1	277.284	-1.417	1	0		CAAFMO
CCC[N@H+]1[C@@H]2C[C@H](O)[C@H](O)[C@H](O)[C@]2(O)C[C@H]1C(=O)OC	ZINC000008679971	170345205	/nfs/dbraw/zinc/34/52/05/170345205.db2.gz	DQYKWYDVCJXQHT-MJSFNVECSA-N	1	1	289.328	-1.770	1	0		CAAFMO
CCC[N@@H+]1[C@@H]2C[C@H](O)[C@H](O)[C@H](O)[C@]2(O)C[C@H]1C(=O)OC	ZINC000008679971	170345206	/nfs/dbraw/zinc/34/52/06/170345206.db2.gz	DQYKWYDVCJXQHT-MJSFNVECSA-N	1	1	289.328	-1.770	1	0		CAAFMO
CC(=O)NC[C@H]1[C@H](O)[C@H](O)[C@@H]2[C@H](O)C[C@@H](CO)[N@@H+]12	ZINC000045348318	175361668	/nfs/dbraw/zinc/36/16/68/175361668.db2.gz	MQMFKTWPMVRWJQ-OJHQEIPXSA-N	1	1	260.290	-2.977	1	0		CAAFMO
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)[O-]	ZINC000033976928	571747566	/nfs/dbraw/zinc/74/75/66/571747566.db2.gz	NPDLYUOYAGBHFB-NTSWFWBYSA-N	1	1	288.308	-2.978	1	0	endogenous,in-vitro	CAAFMO
Nc1nc2c(C[NH2+][C@H](CO)[C@H](O)CO)c[nH]c2c(=O)[nH]1	ZINC000040901572	581100456	/nfs/dbraw/zinc/10/04/56/581100456.db2.gz	GOKSFCVRRRIUIY-RNFRBKRXSA-N	1	1	283.288	-1.951	1	0		CAAFMO
NC(=O)c1n[nH]c([C@@H]2[NH2+][C@H](CO)[C@H](O)[C@@H]2O)c1N	ZINC000029340087	581100946	/nfs/dbraw/zinc/10/09/46/581100946.db2.gz	OCJZNDIBMCCZDH-MITDHBFTSA-N	1	1	257.250	-3.182	1	0		CAAFMO
NC1=NC(=O)C2=C(C[NH2+][C@@H]3C=C[C@@H](O)[C@@H]3O)C=NC2=N1	ZINC000003870189	230367824	/nfs/dbraw/zinc/36/78/24/230367824.db2.gz	LAIOPTKSQBPSHG-ZXFLCMHBSA-N	1	1	275.268	-2.129	1	0	in-vitro,metabolite	CAAFMO
COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]([NH3+])CO	ZINC000096921288	185130944	/nfs/dbraw/zinc/13/09/44/185130944.db2.gz	NEIBBEQQLHWESX-JGVFFNPUSA-N	1	1	256.262	-2.070	1	0		CAAFMO
Nc1nc2c(C[N@@H+]3C[C@H](O)[C@@H](CO)C3)c[nH]c2c(=O)[nH]1	ZINC000004846228	170029862	/nfs/dbraw/zinc/02/98/62/170029862.db2.gz	GSPTUGDLYPMLCQ-SFYZADRCSA-N	1	1	279.300	-1.382	1	0	in-vitro	CAAFMO
Nc1nc2c(C[N@H+]3C[C@H](O)[C@@H](CO)C3)c[nH]c2c(=O)[nH]1	ZINC000004846228	170029863	/nfs/dbraw/zinc/02/98/63/170029863.db2.gz	GSPTUGDLYPMLCQ-SFYZADRCSA-N	1	1	279.300	-1.382	1	0	in-vitro	CAAFMO
[NH3+][C@@H](CCCCNC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-]	ZINC000050027950	574415220	/nfs/dbraw/zinc/41/52/20/574415220.db2.gz	RBIOJRGACNAXJZ-UWVGGRQHSA-N	1	1	283.332	-1.022	1	0	endogenous,in-vitro	CAAFMO
[NH3+][C@H](Cc1c[nH]cn1)C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000050028044	574415309	/nfs/dbraw/zinc/41/53/09/574415309.db2.gz	RBIOJRGACNAXJZ-VHSXEESVSA-N	1	1	283.332	-1.022	1	0	endogenous,in-vitro	CAAFMO
NC(=O)C[C@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000100386082	574417433	/nfs/dbraw/zinc/41/74/33/574417433.db2.gz	TUBQAKRUWLJUDH-LURJTMIESA-N	1	1	260.294	-1.281	1	0	endogenous,in-vitro	CAAFMO
NC(=O)c1n[nH]c([C@H]2[NH2+][C@H](CO)[C@H](O)[C@@H]2O)c1N	ZINC000029340090	581100956	/nfs/dbraw/zinc/10/09/56/581100956.db2.gz	OCJZNDIBMCCZDH-ZTQWCTEFSA-N	1	1	257.250	-3.182	1	0		CAAFMO
NC1=NC(=O)C2=C(C[NH2+][C@@H]3C=C[C@@H](O)[C@H]3O)C=NC2=N1	ZINC000003870191	230367828	/nfs/dbraw/zinc/36/78/28/230367828.db2.gz	LAIOPTKSQBPSHG-BHNWBGBOSA-N	1	1	275.268	-2.129	1	0	in-vitro,metabolite	CAAFMO
NC1=NC(=O)C2=C(C[NH2+][C@@H]3C=C[C@H](O)[C@H]3O)C=NC2=N1	ZINC000003870190	230367837	/nfs/dbraw/zinc/36/78/37/230367837.db2.gz	LAIOPTKSQBPSHG-FJXKBIBVSA-N	1	1	275.268	-2.129	1	0	in-vitro,metabolite	CAAFMO
NC1=NC(=O)C2=C(C[NH2+][C@@H]3C=C[C@H](O)[C@@H]3O)C=NC2=N1	ZINC000003870188	230367848	/nfs/dbraw/zinc/36/78/48/230367848.db2.gz	LAIOPTKSQBPSHG-BKPPORCPSA-N	1	1	275.268	-2.129	1	0	in-vitro,metabolite	CAAFMO
C[C@@H](O)[C@H]([NH3+])C(=O)N[C@H](Cc1cnc[nH]1)C(N)=O	ZINC000096917169	185130268	/nfs/dbraw/zinc/13/02/68/185130268.db2.gz	XZVHOWNNZGEHDW-NJUXHZRNSA-N	1	1	255.278	-2.370	1	0		CAAFMO
COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])CC(N)=O	ZINC000096921280	185131052	/nfs/dbraw/zinc/13/10/52/185131052.db2.gz	PQMRWSJXQOHQPH-JGVFFNPUSA-N	1	1	283.288	-2.187	1	0		CAAFMO
NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O	ZINC000096921293	185131120	/nfs/dbraw/zinc/13/11/20/185131120.db2.gz	PRWHDGWJTJKCMM-YUMQZZPRSA-N	1	1	282.304	-2.485	1	0		CAAFMO
COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]([NH3+])CO	ZINC000096921287	185131502	/nfs/dbraw/zinc/13/15/02/185131502.db2.gz	NEIBBEQQLHWESX-YUMQZZPRSA-N	1	1	256.262	-2.070	1	0		CAAFMO
O=c1[nH]cnc2c(C[N@H+]3C[C@H](O)[C@H](O)[C@H]3CO)c[nH]c21	ZINC000038878792	174158980	/nfs/dbraw/zinc/15/89/80/174158980.db2.gz	OKGGSJRJIFFOGK-VHSKPIJISA-N	1	1	280.284	-1.851	1	0	in-vitro	CAAFMO
O=c1[nH]cnc2c(C[N@@H+]3C[C@H](O)[C@H](O)[C@H]3CO)c[nH]c21	ZINC000038878792	174158981	/nfs/dbraw/zinc/15/89/81/174158981.db2.gz	OKGGSJRJIFFOGK-VHSKPIJISA-N	1	1	280.284	-1.851	1	0	in-vitro	CAAFMO
Nc1ncnc2c(C[N@H+]3C[C@H](O)[C@H](O)[C@H]3CO)c[nH]c21	ZINC000040430062	174259242	/nfs/dbraw/zinc/25/92/42/174259242.db2.gz	RCLRGJMFVIDWTM-VHSKPIJISA-N	1	1	279.300	-1.562	1	0	in-vitro	CAAFMO
NC(=O)C[C@@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000050028028	574415242	/nfs/dbraw/zinc/41/52/42/574415242.db2.gz	YSOBRHQKFRZDNP-NKWVEPMBSA-N	1	1	260.294	-2.113	1	0	endogenous,in-vitro	CAAFMO
NC1=[NH+][C@H](CCCO)N(CCCO)[C@@H]2N=CN[C@H]12	ZINC000055789884	527138098	/nfs/dbraw/zinc/13/80/98/527138098.db2.gz	IUUBODMNDCMSEU-NGZCFLSTSA-N	1	1	255.322	-1.534	1	0		CAAFMO
NC1=[NH+][C@H](CCCO)N(CCCO)[C@@H]2N=CN[C@@H]12	ZINC000055789882	527138532	/nfs/dbraw/zinc/13/85/32/527138532.db2.gz	IUUBODMNDCMSEU-QXEWZRGKSA-N	1	1	255.322	-1.534	1	0		CAAFMO
NC(=O)C[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000050027134	571766217	/nfs/dbraw/zinc/76/62/17/571766217.db2.gz	QJMCHPGWFZZRID-NKWVEPMBSA-N	1	1	260.294	-2.113	1	0	endogenous,in-man	CAAFMO
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])CC(N)=O)C(=O)[O-]	ZINC000033976927	574414153	/nfs/dbraw/zinc/41/41/53/574414153.db2.gz	NPDLYUOYAGBHFB-PHDIDXHHSA-N	1	1	288.308	-2.978	1	0	endogenous,in-man	CAAFMO
[NH3+][C@H](CCCCNC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-]	ZINC000050027952	574415200	/nfs/dbraw/zinc/41/52/00/574415200.db2.gz	RBIOJRGACNAXJZ-ZJUUUORDSA-N	1	1	283.332	-1.022	1	0	endogenous,in-vitro	CAAFMO
NC(=O)C[C@@H]([NH3+])C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-]	ZINC000050028031	574415273	/nfs/dbraw/zinc/41/52/73/574415273.db2.gz	YSOBRHQKFRZDNP-RNFRBKRXSA-N	1	1	260.294	-2.113	1	0	endogenous,in-vitro	CAAFMO
[NH3+][C@H](CCCCNC(=O)[C@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-]	ZINC000050028047	574415297	/nfs/dbraw/zinc/41/52/97/574415297.db2.gz	RBIOJRGACNAXJZ-NXEZZACHSA-N	1	1	283.332	-1.022	1	0	endogenous,in-vitro	CAAFMO
C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O	ZINC000096917171	185130400	/nfs/dbraw/zinc/13/04/00/185130400.db2.gz	XZVHOWNNZGEHDW-DTLFHODZSA-N	1	1	255.278	-2.370	1	0		CAAFMO
NC(=O)C[C@@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000050027743	571768837	/nfs/dbraw/zinc/76/88/37/571768837.db2.gz	QJMCHPGWFZZRID-RQJHMYQMSA-N	1	1	260.294	-2.113	1	0	endogenous,in-man	CAAFMO
NC(=O)C[C@@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000050027757	571768894	/nfs/dbraw/zinc/76/88/94/571768894.db2.gz	QJMCHPGWFZZRID-RNFRBKRXSA-N	1	1	260.294	-2.113	1	0	endogenous,in-man	CAAFMO
Nc1nc2[nH]cc(C[NH2+][C@@H]3C=C[C@@H](O)[C@@H]3O)c2c(=O)[nH]1	ZINC000006622450	170219979	/nfs/dbraw/zinc/21/99/79/170219979.db2.gz	WYROLENTHWJFLR-ZXFLCMHBSA-N	1	1	277.284	-1.417	1	0		CAAFMO
NC(=O)C[C@H]([NH3+])C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-]	ZINC000050027963	574415196	/nfs/dbraw/zinc/41/51/96/574415196.db2.gz	YSOBRHQKFRZDNP-RQJHMYQMSA-N	1	1	260.294	-2.113	1	0	endogenous,in-vitro	CAAFMO
NC(=O)C[C@@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000100386079	574417412	/nfs/dbraw/zinc/41/74/12/574417412.db2.gz	TUBQAKRUWLJUDH-ZCFIWIBFSA-N	1	1	260.294	-1.281	1	0	endogenous,in-vitro	CAAFMO
O=C1[C@@H](O)CC[C@@H]2[C@H]3C[C@H](O)C[N@@H+]4CCC[C@@](O)(CN12)[C@@H]34	ZINC000085645049	560067238	/nfs/dbraw/zinc/06/72/38/560067238.db2.gz	GAKOCTGJYCACJH-MYMCGMNMSA-N	1	1	296.367	-1.072	1	0	biogenic,in-vitro	CAAFMO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)[O-]	ZINC000013541004	560219122	/nfs/dbraw/zinc/21/91/22/560219122.db2.gz	NPDLYUOYAGBHFB-WDSKDSINSA-N	1	1	288.308	-2.978	1	0	endogenous,in-vitro	CAAFMO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]([NH3+])CC(N)=O)C(=O)[O-]	ZINC000033976926	571747958	/nfs/dbraw/zinc/74/79/58/571747958.db2.gz	NPDLYUOYAGBHFB-RITPCOANSA-N	1	1	288.308	-2.978	1	0	endogenous,in-man	CAAFMO
C[C@H](O)[C@@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000034248033	571750066	/nfs/dbraw/zinc/75/00/66/571750066.db2.gz	WXVIGTAUZBUDPZ-APQOSEDMSA-N	1	1	256.262	-1.770	1	0	endogenous,in-man	CAAFMO
NC(=O)C[C@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000050027960	574415234	/nfs/dbraw/zinc/41/52/34/574415234.db2.gz	YSOBRHQKFRZDNP-BQBZGAKWSA-N	1	1	260.294	-2.113	1	0	endogenous,in-vitro	CAAFMO
Nc1nc2c(C[NH2+]C(CO)CO)c[nH]c2c(=O)[nH]1	ZINC000040900560	581100082	/nfs/dbraw/zinc/10/00/82/581100082.db2.gz	ODSSPGZQDUORCO-UHFFFAOYSA-N	1	1	253.262	-1.724	1	0		CAAFMO