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](NC(=O)[C@H]1CCCN1C(=O)C[NH3+])C(=O)[O-]	ZINC000002047664	303219972	/nfs/dbraw/zinc/21/99/72/303219972.db2.gz	JYPCXBJRLBHWME-DTWKUNHWSA-N	1	0	328.373	-2.231	1	0		EAAFRO
CC(C)C[C@@H]([NH3+])[C@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O	ZINC000003940884	210094644	/nfs/dbraw/zinc/09/46/44/210094644.db2.gz	PDGQBIYMLALKTR-USZNOCQGSA-N	1	0	328.413	-1.298	1	0		EAAFRO
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[NH3+])[C@@H](O)[C@H]1O	ZINC000005941246	560203793	/nfs/dbraw/zinc/20/37/93/560203793.db2.gz	APAPOJUCRZTCHD-WOUKDFQISA-N	1	0	326.382	-1.280	1	0	in-vitro	EAAFRO
COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000006482077	560205738	/nfs/dbraw/zinc/20/57/38/560205738.db2.gz	SDVKJLYNAOLHBS-QEBMPYFUSA-N	1	0	344.368	-2.143	1	0	in-vitro	EAAFRO
COC(=O)/C=C/C(=O)NC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000006482124	560205753	/nfs/dbraw/zinc/20/57/53/560205753.db2.gz	SDVKJLYNAOLHBS-FQNVXPIYSA-N	1	0	344.368	-2.143	1	0	in-vitro	EAAFRO
CN[C@@H]1[C@H](O)[C@@H]([NH2+]C)[C@@H](O)[C@H]2O[C@@H]3O[C@@H](C)CC(=O)[C@@]3(O)O[C@@H]12	ZINC000011592792	211224137	/nfs/dbraw/zinc/22/41/37/211224137.db2.gz	UNFWWIHTNXNPBV-ILXCUTOVSA-N	1	0	332.353	-2.926	1	0		EAAFRO
CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@@H](O)[C@H]2O[C@@H]3O[C@@H](C)CC(=O)[C@@]3(O)O[C@@H]12	ZINC000011592793	211223612	/nfs/dbraw/zinc/22/36/12/211223612.db2.gz	UNFWWIHTNXNPBV-ZFOBKIDLSA-N	1	0	332.353	-2.926	1	0		EAAFRO
CN[C@@H]1[C@@H](O)[C@@H]([NH2+]C)[C@@H](O)[C@H]2O[C@@H]3O[C@@H](C)CC(=O)[C@@]3(O)O[C@@H]12	ZINC000011592794	211224160	/nfs/dbraw/zinc/22/41/60/211224160.db2.gz	UNFWWIHTNXNPBV-PZSXJDRCSA-N	1	0	332.353	-2.926	1	0		EAAFRO
CN[C@@H]1[C@@H](O)[C@H]([NH2+]C)[C@@H](O)[C@H]2O[C@@H]3O[C@@H](C)CC(=O)[C@@]3(O)O[C@@H]12	ZINC000011592795	211223917	/nfs/dbraw/zinc/22/39/17/211223917.db2.gz	UNFWWIHTNXNPBV-GWIQUZMDSA-N	1	0	332.353	-2.926	1	0		EAAFRO
CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CO)OC(C(O)O)=C[C@@H]1NC(N)=[NH2+]	ZINC000013802919	581098660	/nfs/dbraw/zinc/09/86/60/581098660.db2.gz	FXPQZSZVKVHSCR-XVYGMDRTSA-N	1	0	334.329	-4.350	1	0		EAAFRO
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(O)O)=C[C@@H]1NC(N)=[NH2+]	ZINC000013802921	581098615	/nfs/dbraw/zinc/09/86/15/581098615.db2.gz	FXPQZSZVKVHSCR-UFGQHTETSA-N	1	0	334.329	-4.350	1	0		EAAFRO
N=C1N2CCC(O)(O)[C@]23NC(=[NH2+])N[C@H]3[C@@H](COC(=O)NO)N1O	ZINC000014691905	560100853	/nfs/dbraw/zinc/10/08/53/560100853.db2.gz	YBDAUZJLBCGWOB-MIBFAWTQSA-N	1	0	331.289	-3.311	1	0	endogenous,in-man	EAAFRO
COC1=[NH+]C(N[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)=C(NC(C)=O)CN1C	ZINC000017222400	211961057	/nfs/dbraw/zinc/96/10/57/211961057.db2.gz	RMKNVDKMSJYFMY-WYFGTUCQSA-N	1	0	330.341	-2.732	1	0		EAAFRO
CN1CC[NH+](C[C@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1	ZINC000019358829	212020825	/nfs/dbraw/zinc/02/08/25/212020825.db2.gz	MWMKSXCUMWQCCR-NSHDSACASA-N	1	0	336.396	-1.958	1	0		EAAFRO
CN1CC[NH+](C[C@@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1	ZINC000019358831	212021028	/nfs/dbraw/zinc/02/10/28/212021028.db2.gz	MWMKSXCUMWQCCR-LLVKDONJSA-N	1	0	336.396	-1.958	1	0		EAAFRO
C[NH+](C)CCNC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1	ZINC000020510939	212141159	/nfs/dbraw/zinc/14/11/59/212141159.db2.gz	DOOCWQPTSFUPQK-CYBMUJFWSA-N	1	0	348.469	-1.047	1	0		EAAFRO
C[NH+](C)CCNC(=O)[C@H]1CCCN(S(=O)(=O)N2CCOCC2)C1	ZINC000020510941	202046453	/nfs/dbraw/zinc/04/64/53/202046453.db2.gz	DOOCWQPTSFUPQK-ZDUSSCGKSA-N	1	0	348.469	-1.047	1	0		EAAFRO
CC(C)C[C@@H]([NH3+])[C@@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O	ZINC000026467735	202143631	/nfs/dbraw/zinc/14/36/31/202143631.db2.gz	PDGQBIYMLALKTR-WHOHXGKFSA-N	1	0	328.413	-1.298	1	0		EAAFRO
CC(C)C[C@H]([NH3+])[C@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O	ZINC000026475667	202143710	/nfs/dbraw/zinc/14/37/10/202143710.db2.gz	PDGQBIYMLALKTR-BJDJZHNGSA-N	1	0	328.413	-1.298	1	0		EAAFRO
CCOC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CC(C)C	ZINC000026752192	202148187	/nfs/dbraw/zinc/14/81/87/202148187.db2.gz	GEXSGIPVYWYDQJ-QWRGUYRKSA-N	1	0	344.412	-1.340	1	0		EAAFRO
OC[C@H]1O[C@@H](n2cnc3c2nc[nH+]c3NN2CCCC2)[C@H](O)[C@@H]1O	ZINC000026834602	212536458	/nfs/dbraw/zinc/53/64/58/212536458.db2.gz	VGPOSISMHIBMGB-IDTAVKCVSA-N	1	0	336.352	-1.140	1	0		EAAFRO
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)[C@@H]2OCCCC[NH3+])c(=O)[nH]c1=O	ZINC000027517971	212560447	/nfs/dbraw/zinc/56/04/47/212560447.db2.gz	OTXMUPDRARESAW-VOAKCMCISA-N	1	0	327.381	-1.117	1	0		EAAFRO
NNc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(NN)[nH+]1	ZINC000028470461	202171534	/nfs/dbraw/zinc/17/15/34/202171534.db2.gz	FSDJLAZOUWTWCT-UHFFFAOYSA-N	1	0	325.358	-1.298	1	0		EAAFRO
C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000039831646	213242332	/nfs/dbraw/zinc/24/23/32/213242332.db2.gz	XOQMURBBIXRRCR-SRVKXCTJSA-N	1	0	345.444	-1.354	1	0		EAAFRO
NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CCC[NH3+])s1	ZINC000040564016	213351214	/nfs/dbraw/zinc/35/12/14/213351214.db2.gz	AJOIPROOJINBPD-UHFFFAOYSA-N	1	0	336.399	-1.631	1	0		EAAFRO
Cc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CN(C)CC[NH3+])[C@@H](O)[C@H]1O	ZINC000040873942	213396473	/nfs/dbraw/zinc/39/64/73/213396473.db2.gz	KJVMCALMIOVPAW-IDTAVKCVSA-N	1	0	337.384	-1.773	1	0		EAAFRO
C[NH2+]CCNC[C@H]1O[C@@H](n2c(C)nc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000040915108	213399488	/nfs/dbraw/zinc/39/94/88/213399488.db2.gz	WOZXSUBFHZHWHJ-IDTAVKCVSA-N	1	0	337.384	-1.855	1	0		EAAFRO
C[NH2+]CCCNC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049089131	213986246	/nfs/dbraw/zinc/98/62/46/213986246.db2.gz	FRPWQMPGADKOIA-IDTAVKCVSA-N	1	0	337.384	-1.773	1	0	in-vitro,metabolite	EAAFRO
C[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000072175430	216064807	/nfs/dbraw/zinc/06/48/07/216064807.db2.gz	DBKNLHKEVPZVQC-GUBZILKMSA-N	1	0	342.400	-1.843	1	0		EAAFRO
O=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO)[C@@H]1CCC[NH2+]1	ZINC000072179417	216066523	/nfs/dbraw/zinc/06/65/23/216066523.db2.gz	IHPIALVXPHPONZ-UKKRHICBSA-N	1	0	343.311	-1.381	1	0		EAAFRO
N=C1N2CCC(O)(O)[C@]23NC(=[NH2+])N[C@@H]3[C@@H](COC(=O)NO)N1O	ZINC000085847766	290946031	/nfs/dbraw/zinc/94/60/31/290946031.db2.gz	YBDAUZJLBCGWOB-FJNYAOGASA-N	1	0	331.289	-3.311	1	0	endogenous,in-man	EAAFRO
[NH3+]CC[C@H](O)C(=O)N[C@H]1C[C@@H]2[C@H](OCc3cnnn32)[C@@H](O)[C@@H]1O	ZINC000103266622	219278708	/nfs/dbraw/zinc/27/87/08/219278708.db2.gz	ZCLAMLIEUCEMFD-IWTNGPMKSA-N	1	0	327.341	-2.962	1	0		EAAFRO
CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]21	ZINC000086865163	277042571	/nfs/dbraw/zinc/04/25/71/277042571.db2.gz	UNFWWIHTNXNPBV-LQGJOULDSA-N	1	0	332.353	-2.926	2	0		EAAFRO
C[NH2+][C@H](C)C(=O)NC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	ZINC000061922317	214686768	/nfs/dbraw/zinc/68/67/68/214686768.db2.gz	UHTAOJGLUWXZNJ-SANHVUMCSA-N	1	0	327.341	-2.831	3	0		EAAFRO