smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)NC(CO)C(=O)[O-]	ZINC000100385968	574417393	/nfs/dbraw/zinc/41/73/93/574417393.db2.gz	PQELMWBVAMGIPK-RXMQYKEDSA-N	1	0	261.282	-2.239	1	30	endogenous,in-vitro	CAEFRO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]	ZINC000027202350	571740746	/nfs/dbraw/zinc/74/07/46/571740746.db2.gz	RZEQTVHJZCIUBT-WDSKDSINSA-N	1	0	261.282	-3.071	1	30	endogenous,in-vitro	CAEFRO
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000033976622	571747992	/nfs/dbraw/zinc/74/79/92/571747992.db2.gz	RGTVXXNMOGHRAY-NTSWFWBYSA-N	1	0	277.350	-1.924	1	30	endogenous,in-vitro	CAEFRO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000033976621	571748063	/nfs/dbraw/zinc/74/80/63/571748063.db2.gz	RGTVXXNMOGHRAY-WDSKDSINSA-N	1	0	277.350	-1.924	1	30	endogenous,in-vitro	CAEFRO
C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000034018283	571748814	/nfs/dbraw/zinc/74/88/14/571748814.db2.gz	HYLXOQURIOCKIH-DSYKOEDSSA-N	1	0	275.309	-2.683	1	30	endogenous,in-vitro	CAEFRO
C[C@H](O)[C@@H]([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100388099	574418145	/nfs/dbraw/zinc/41/81/45/574418145.db2.gz	IFKJDUYHYMVTRW-CAHLUQPWSA-N	1	0	275.309	-1.851	1	30	endogenous,in-vitro	CAEFRO
C#C[C@]1(CO)O[C@H](N2C=C[C@@H]([NH3+])NC2=O)[C@@H](O)[C@@H]1O	ZINC000049015425	581094041	/nfs/dbraw/zinc/09/40/41/581094041.db2.gz	AHPUQKGGHKGABH-JIYZTFHLSA-N	1	0	269.257	-2.748	1	30		CAEFRO
C[N+](C)(C)[C@@H](CCc1ncc(C[C@H]([NH3+])C(=O)[O-])[nH]1)C(N)=O	ZINC000012503266	717106591	/nfs/dbraw/zinc/10/65/91/717106591.db2.gz	FOOBQHKMWYGHCE-UWVGGRQHSA-O	1	0	298.367	-1.143	1	30	in-vivo	CAEFRO
C[N+](C)(C)[C@H](CCc1ncc(C[C@H]([NH3+])C(=O)[O-])[nH]1)C(N)=O	ZINC000012503269	717107116	/nfs/dbraw/zinc/10/71/16/717107116.db2.gz	FOOBQHKMWYGHCE-VHSXEESVSA-O	1	0	298.367	-1.143	1	30	in-man	CAEFRO
NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])CS	ZINC000096917155	185130221	/nfs/dbraw/zinc/13/02/21/185130221.db2.gz	JIHASAKKAIHWHH-NKWVEPMBSA-N	1	0	257.319	-1.821	1	30		CAEFRO
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])CS	ZINC000096921281	185131469	/nfs/dbraw/zinc/13/14/69/185131469.db2.gz	UIRLDVCYHFKIFD-YUMQZZPRSA-N	1	0	272.330	-1.133	1	30		CAEFRO
NC(=[NH2+])NCCCC(NC(=O)[C@H]([NH3+])CO)C(=O)[O-]	ZINC000069487852	574416220	/nfs/dbraw/zinc/41/62/20/574416220.db2.gz	ZTCMROXLICVKLH-RXMQYKEDSA-N	1	0	261.282	-2.239	1	30	endogenous,in-vitro	CAEFRO
O=C(CNC(=O)c1cccc2[n+]1CC(=O)CC2)NO	ZINC000055881387	526862641	/nfs/dbraw/zinc/86/26/41/526862641.db2.gz	UUBHICMMWXWXCP-UHFFFAOYSA-N	1	0	263.253	-1.266	1	30		CAEFRO
C[C@H](O)[C@@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000034018282	571748680	/nfs/dbraw/zinc/74/86/80/571748680.db2.gz	HYLXOQURIOCKIH-LYFYHCNISA-N	1	0	275.309	-2.683	1	30	endogenous,in-vitro	CAEFRO
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000034040038	571749866	/nfs/dbraw/zinc/74/98/66/571749866.db2.gz	OSASDIVHOSJVII-RITPCOANSA-N	1	0	277.350	-1.924	1	30	endogenous,in-man	CAEFRO
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-]	ZINC000033976620	574414172	/nfs/dbraw/zinc/41/41/72/574414172.db2.gz	RGTVXXNMOGHRAY-PHDIDXHHSA-N	1	0	277.350	-1.924	1	30	endogenous,in-man	CAEFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NC(CS)C(=O)[O-]	ZINC000100385902	574417359	/nfs/dbraw/zinc/41/73/59/574417359.db2.gz	AJTVGXXQZLNYQF-YFKPBYRVSA-N	1	0	277.350	-1.302	1	30	endogenous,in-vitro	CAEFRO
C[C@@H](O)[C@H]([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100388104	574418163	/nfs/dbraw/zinc/41/81/63/574418163.db2.gz	IFKJDUYHYMVTRW-VDTYLAMSSA-N	1	0	275.309	-1.851	1	30	endogenous,in-vitro	CAEFRO
C#C[C@]1(CO)O[C@@H](N2C=C[C@@H]([NH3+])NC2=O)[C@@H](O)[C@@H]1O	ZINC000049015421	581094111	/nfs/dbraw/zinc/09/41/11/581094111.db2.gz	AHPUQKGGHKGABH-HTFKAIDBSA-N	1	0	269.257	-2.748	1	30		CAEFRO
C#C[C@]1(CO)O[C@@H](N2C=C[C@H]([NH3+])NC2=O)[C@@H](O)[C@@H]1O	ZINC000049015413	581094143	/nfs/dbraw/zinc/09/41/43/581094143.db2.gz	AHPUQKGGHKGABH-KJFVXYAMSA-N	1	0	269.257	-2.748	1	30		CAEFRO
NC(=N[N+](=O)[O-])NCCC[C@H]([NH3+])C[C@H](O)CCO	ZINC000014977554	170650564	/nfs/dbraw/zinc/65/05/64/170650564.db2.gz	YWGBRTXKLROAHL-JGVFFNPUSA-N	1	0	263.298	-1.677	1	30		CAEFRO
CC(=O)N[C@@H]1[NH2+]C[C@H](C(=O)[O-])[C@@H](NC(N)=[NH2+])[C@@H]1O	ZINC000026578295	171493126	/nfs/dbraw/zinc/49/31/26/171493126.db2.gz	MACBEMMHKQZVCL-VZFHVOOUSA-N	1	0	259.266	-3.245	1	30		CAEFRO
C[C@H]([NH3+])C(=O)N[C@H]1CCC(=O)N(CC(=O)NO)C1=O	ZINC000049112739	524822451	/nfs/dbraw/zinc/82/24/51/524822451.db2.gz	BIJBJBOBKGVKSB-WDSKDSINSA-N	1	0	272.261	-2.527	1	30		CAEFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-]	ZINC000034040039	574414193	/nfs/dbraw/zinc/41/41/93/574414193.db2.gz	OSASDIVHOSJVII-NTSWFWBYSA-N	1	0	277.350	-1.924	1	30	endogenous,in-vitro	CAEFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NC(CC(N)=O)C(=O)[O-]	ZINC000100385887	574417339	/nfs/dbraw/zinc/41/73/39/574417339.db2.gz	VJRBPYIZDYWMBH-YFKPBYRVSA-N	1	0	288.308	-2.356	1	30	endogenous,in-vitro	CAEFRO
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)NC(CS)C(=O)[O-]	ZINC000100385898	574417361	/nfs/dbraw/zinc/41/73/61/574417361.db2.gz	AJTVGXXQZLNYQF-RXMQYKEDSA-N	1	0	277.350	-1.302	1	30	endogenous,in-vitro	CAEFRO
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)NC(CC(N)=O)C(=O)[O-]	ZINC000100385884	574417363	/nfs/dbraw/zinc/41/73/63/574417363.db2.gz	VJRBPYIZDYWMBH-RXMQYKEDSA-N	1	0	288.308	-2.356	1	30	endogenous,in-vitro	CAEFRO
C[C@H](O)C(NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385978	574417373	/nfs/dbraw/zinc/41/73/73/574417373.db2.gz	UAIBVSYDGZVHAM-NTSWFWBYSA-N	1	0	275.309	-1.851	1	30	endogenous,in-vitro	CAEFRO
C[C@@H](O)C(NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385975	574417395	/nfs/dbraw/zinc/41/73/95/574417395.db2.gz	UAIBVSYDGZVHAM-PHDIDXHHSA-N	1	0	275.309	-1.851	1	30	endogenous,in-vitro	CAEFRO
NC(=[NH2+])NCCCC(NC(=O)[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000100386238	574417487	/nfs/dbraw/zinc/41/74/87/574417487.db2.gz	KXALIVPBJUHBMO-YFKPBYRVSA-N	1	0	277.350	-1.302	1	30	endogenous,in-vitro	CAEFRO
NC(=[NH2+])NCCCC(NC(=O)[C@H]([NH3+])CS)C(=O)[O-]	ZINC000100386243	574417489	/nfs/dbraw/zinc/41/74/89/574417489.db2.gz	KXALIVPBJUHBMO-RXMQYKEDSA-N	1	0	277.350	-1.302	1	30	endogenous,in-vitro	CAEFRO
C[C@@H](O)[C@@H]([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100388096	574418115	/nfs/dbraw/zinc/41/81/15/574418115.db2.gz	IFKJDUYHYMVTRW-IYSWYEEDSA-N	1	0	275.309	-1.851	1	30	endogenous,in-vitro	CAEFRO
C[C@H](O)[C@H]([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100388107	574418167	/nfs/dbraw/zinc/41/81/67/574418167.db2.gz	IFKJDUYHYMVTRW-FSPLSTOPSA-N	1	0	275.309	-1.851	1	30	endogenous,in-vitro	CAEFRO
NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])CS	ZINC000096917153	185130089	/nfs/dbraw/zinc/13/00/89/185130089.db2.gz	JIHASAKKAIHWHH-BQBZGAKWSA-N	1	0	257.319	-1.821	1	30		CAEFRO
COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])CS	ZINC000096921282	185130830	/nfs/dbraw/zinc/13/08/30/185130830.db2.gz	UIRLDVCYHFKIFD-JGVFFNPUSA-N	1	0	272.330	-1.133	1	30		CAEFRO
NC(=[NH2+])NCCCC(NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]	ZINC000069487855	574416210	/nfs/dbraw/zinc/41/62/10/574416210.db2.gz	ZTCMROXLICVKLH-YFKPBYRVSA-N	1	0	261.282	-2.239	1	30	endogenous,in-vitro	CAEFRO
C[C@H](NC(=O)CS)C(=O)N[C@@H](CCCC[NH3+])C(N)=O	ZINC000049553030	524973993	/nfs/dbraw/zinc/97/39/93/524973993.db2.gz	CRGSIPLZYRLUCE-YUMQZZPRSA-N	1	0	290.389	-1.480	1	30		CAEFRO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-]	ZINC000033976619	571747982	/nfs/dbraw/zinc/74/79/82/571747982.db2.gz	RGTVXXNMOGHRAY-RITPCOANSA-N	1	0	277.350	-1.924	1	30	endogenous,in-man	CAEFRO
C[C@H](O)[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000034018280	574414159	/nfs/dbraw/zinc/41/41/59/574414159.db2.gz	HYLXOQURIOCKIH-ACZMJKKPSA-N	1	0	275.309	-2.683	1	30	endogenous,in-man	CAEFRO
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-]	ZINC000034040040	574414201	/nfs/dbraw/zinc/41/42/01/574414201.db2.gz	OSASDIVHOSJVII-PHDIDXHHSA-N	1	0	277.350	-1.924	1	30	endogenous,in-vitro	CAEFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NC(CO)C(=O)[O-]	ZINC000100385971	574417389	/nfs/dbraw/zinc/41/73/89/574417389.db2.gz	PQELMWBVAMGIPK-YFKPBYRVSA-N	1	0	261.282	-2.239	1	30	endogenous,in-vitro	CAEFRO
C[C@H](O)C(NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385982	574417399	/nfs/dbraw/zinc/41/73/99/574417399.db2.gz	UAIBVSYDGZVHAM-WDSKDSINSA-N	1	0	275.309	-1.851	1	30	endogenous,in-vitro	CAEFRO
C[C@@H](O)C(NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385980	574417405	/nfs/dbraw/zinc/41/74/05/574417405.db2.gz	UAIBVSYDGZVHAM-RITPCOANSA-N	1	0	275.309	-1.851	1	30	endogenous,in-vitro	CAEFRO
C#C[C@]1(CO)O[C@H](N2C=C[C@H]([NH3+])NC2=O)[C@@H](O)[C@@H]1O	ZINC000049015417	581094071	/nfs/dbraw/zinc/09/40/71/581094071.db2.gz	AHPUQKGGHKGABH-UJZKVOLQSA-N	1	0	269.257	-2.748	1	30		CAEFRO