smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccn([C@@H]2CS[C@H](COC(=O)NCCCC[NH3+])O2)c(=O)n1	ZINC000026493941	202144179	/nfs/dbraw/zinc/14/41/79/202144179.db2.gz	ACTLZZFXDVWKTJ-WDEREUQCSA-N	1	0	343.409	-0.121	1	0		EBAFRO
CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N@@H+]2CC[C@H](O)[C@@H]12)C(C)(C)O	ZINC000006494315	201361494	/nfs/dbraw/zinc/36/14/94/201361494.db2.gz	ZNEMYFCJOCCUJN-HBCZOZSTSA-N	1	0	329.393	-0.558	1	0		EBAFRO
CC(C)=CCC/C(C)=C/C[NH2+][C@H]1C[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000025994958	202137297	/nfs/dbraw/zinc/13/72/97/202137297.db2.gz	GJCPDBXQCCIZHF-QRGSLGLQSA-N	1	0	329.437	-0.153	1	0		EBAFRO
Cn1cc(NC=O)nc1C(=O)Nc1cn(CC[NH+](C)C)c(C(N)=O)n1	ZINC000027327725	202153904	/nfs/dbraw/zinc/15/39/04/202153904.db2.gz	XKCZHMWOUDPFRZ-UHFFFAOYSA-N	1	0	348.367	-0.902	1	0		EBAFRO
[NH3+]C[C@H]1CN(C(=O)Cn2ncc(N3CCCCC3)cc2=O)CCO1	ZINC000095516935	649973639	/nfs/dbraw/zinc/97/36/39/649973639.db2.gz	XEQPCCOQJPWPJP-AWEZNQCLSA-N	1	0	335.408	-0.580	1	0		EBAFRO
CC(C)=CCC/C(C)=C/C[NH2+][C@H]1C[C@](O)(CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000025994965	202138245	/nfs/dbraw/zinc/13/82/45/202138245.db2.gz	GJCPDBXQCCIZHF-JRTOTOPZSA-N	1	0	329.437	-0.153	1	0		EBAFRO
CN1CCN(c2nc3c(c(N4CCOCC4)n2)CC[NH2+]CC3)CC1	ZINC000096928120	203901441	/nfs/dbraw/zinc/90/14/41/203901441.db2.gz	RBXHSHDFWODTHR-UHFFFAOYSA-N	1	0	332.452	-0.247	1	0		EBAFRO
Nc1ccn([C@@H]2CS[C@@H](COC(=O)NCCCC[NH3+])O2)c(=O)n1	ZINC000026493945	202144351	/nfs/dbraw/zinc/14/43/51/202144351.db2.gz	ACTLZZFXDVWKTJ-QWRGUYRKSA-N	1	0	343.409	-0.121	1	0		EBAFRO
CC(C)C(=O)NCC[NH2+]C[C@@H](O)COc1ccc(O)c(CO)c1	ZINC000026943509	202150112	/nfs/dbraw/zinc/15/01/12/202150112.db2.gz	GCMYMAAIEULWAA-CYBMUJFWSA-N	1	0	326.393	-0.014	1	0		EBAFRO
CC(C)[C@@H](NC(=O)COC(=O)c1ccc(NC(N)=[NH2+])cc1)C(N)=O	ZINC000027757223	212578008	/nfs/dbraw/zinc/57/80/08/212578008.db2.gz	KNOAYPRLKYLTHH-GFCCVEGCSA-N	1	0	335.364	-0.225	1	0		EBAFRO
CC(C)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N1CCS[C@@H]1C(N)=O	ZINC000005759529	210532313	/nfs/dbraw/zinc/53/23/13/210532313.db2.gz	RQRVKWAPHOUZJK-ZIBATOQPSA-N	1	0	342.465	-0.344	1	0		EBAFRO
CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N@@H+]2CC[C@@H](O)[C@H]12)C(C)(C)O	ZINC000004916196	210321864	/nfs/dbraw/zinc/32/18/64/210321864.db2.gz	ZNEMYFCJOCCUJN-KBNOKHGBSA-N	1	0	329.393	-0.558	1	0		EBAFRO
C[C@H]1C(=O)O[C@@H]2CC[N@@H+]3CC=C(COC(=O)[C@@](C)(O)[C@]1(C)O)[C@H]23	ZINC000001319792	560180448	/nfs/dbraw/zinc/18/04/48/560180448.db2.gz	QVCMHGGNRFRMAD-QGANALPKSA-N	1	0	325.361	-0.393	1	0	biogenic,in-vitro	EBAFRO
Nc1nc(NCCOCCOCC[NH3+])nc2nc(-c3ccco3)nn21	ZINC000073199258	216363714	/nfs/dbraw/zinc/36/37/14/216363714.db2.gz	LXSLBCICXCMQKH-UHFFFAOYSA-N	1	0	348.367	-0.235	1	0		EBAFRO
COc1cc(N2CC[C@@H]3O[C@@H](C(=O)NCC[NH+](C)C)C[C@@H]32)ncn1	ZINC000097954344	219064848	/nfs/dbraw/zinc/06/48/48/219064848.db2.gz	MRZFPFCYSSECPE-RWMBFGLXSA-N	1	0	335.408	-0.101	1	0		EBAFRO
COCCNC(=O)NCC[NH2+]C[C@H](O)COc1ccc(O)cc1	ZINC000026980916	212543823	/nfs/dbraw/zinc/54/38/23/212543823.db2.gz	DVVYTAIPOQDELG-ZDUSSCGKSA-N	1	0	327.381	-0.333	1	0		EBAFRO
CC(C)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N1CCS[C@H]1C(N)=O	ZINC000005759531	210531621	/nfs/dbraw/zinc/53/16/21/210531621.db2.gz	RQRVKWAPHOUZJK-PGUXBMHVSA-N	1	0	342.465	-0.344	1	0		EBAFRO
CC[C@](NC(=O)[C@@H]1CCC[NH2+]1)(C(=O)NCC(N)=O)c1ccccc1	ZINC000005599165	210498134	/nfs/dbraw/zinc/49/81/34/210498134.db2.gz	ZALQKBPFOWAOHH-SUMWQHHRSA-N	1	0	332.404	-0.238	1	0	investigational	EBAFRO
O=C(NCC[C@H]1C[N@@H+](C2CCCC2)CCO1)c1cc(=O)[nH]c(=O)[nH]1	ZINC000067773529	215209687	/nfs/dbraw/zinc/20/96/87/215209687.db2.gz	VMZPEOFBKOOXOX-LBPRGKRZSA-N	1	0	336.392	-0.174	1	0		EBAFRO
NC(=O)CN1CC[C@@](Cc2ccccc2)(NC(=O)[C@@H]2CCC[NH2+]2)C1=O	ZINC000013558824	211578568	/nfs/dbraw/zinc/57/85/68/211578568.db2.gz	HDWDHAJBCLYFMA-KSSFIOAISA-N	1	0	344.415	-0.446	1	0		EBAFRO
NC(=[NH2+])Nc1nc(CSCCNC2=N[S@](=O)N=C2N)cs1	ZINC000253700172	244041093	/nfs/dbraw/zinc/04/10/93/244041093.db2.gz	JDKAFLSRQPKFCQ-OAQYLSRUSA-N	1	0	346.467	-0.381	1	0		EBAFRO
O=C(C[C@@H]1C(=O)NCC[N@H+]1CC1CCCCC1)N1CCNC(=O)C1	ZINC000012111846	211291376	/nfs/dbraw/zinc/29/13/76/211291376.db2.gz	CKICSNHKAHOEMQ-CQSZACIVSA-N	1	0	336.436	-0.284	1	0		EBAFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-]	ZINC000040412698	213300585	/nfs/dbraw/zinc/30/05/85/213300585.db2.gz	LJMDEQJKGZKPQD-STQMWFEESA-N	1	0	333.392	-0.385	1	0		EBAFRO
[NH3+]C[C@@H]1CN(C(=O)Cn2ncc(N3CCCCC3)cc2=O)CCO1	ZINC000095516934	649973448	/nfs/dbraw/zinc/97/34/48/649973448.db2.gz	XEQPCCOQJPWPJP-CQSZACIVSA-N	1	0	335.408	-0.580	1	0		EBAFRO
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000039372298	213234731	/nfs/dbraw/zinc/23/47/31/213234731.db2.gz	XTWSWDJMIKUJDQ-NEPJUHHUSA-N	1	0	337.380	-0.905	1	0	endogenous,in-man	EBAFRO
NC(=[NH2+])Nc1nc(CSCCNC2=N[S@@](=O)N=C2N)cs1	ZINC000253700169	244041564	/nfs/dbraw/zinc/04/15/64/244041564.db2.gz	JDKAFLSRQPKFCQ-NRFANRHFSA-N	1	0	346.467	-0.381	1	0		EBAFRO
CO[C@@H](C)[C@@](O)(C(=O)OCC1=CC[N@@H+]2CC[C@@H](O)[C@H]12)C(C)(C)O	ZINC000004916183	210322622	/nfs/dbraw/zinc/32/26/22/210322622.db2.gz	ZNEMYFCJOCCUJN-YPHNTLSLSA-N	1	0	329.393	-0.558	1	0		EBAFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000039372301	574414475	/nfs/dbraw/zinc/41/44/75/574414475.db2.gz	XTWSWDJMIKUJDQ-NWDGAFQWSA-N	1	0	337.380	-0.905	1	0	endogenous,in-vitro	EBAFRO
CC(C)OCCCNC(=O)[C@@]12C[NH2+]C[C@@H]1CN(S(C)(=O)=O)C2	ZINC000065530166	649964046	/nfs/dbraw/zinc/96/40/46/649964046.db2.gz	NYOVRMJMRPIXAF-TZMCWYRMSA-N	1	0	333.454	-0.601	1	0		EBAFRO
O=C(NCC[C@@H]1C[N@@H+](C2CCCC2)CCO1)c1cc(=O)[nH]c(=O)[nH]1	ZINC000067773528	215208828	/nfs/dbraw/zinc/20/88/28/215208828.db2.gz	VMZPEOFBKOOXOX-GFCCVEGCSA-N	1	0	336.392	-0.174	1	0		EBAFRO
C[C@@H]1C(=O)O[C@@H]2CC[N@@H+]3CC=C(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@@H]23	ZINC000014594852	296263804	/nfs/dbraw/zinc/26/38/04/296263804.db2.gz	QVCMHGGNRFRMAD-DBXOSMHCSA-N	1	0	325.361	-0.393	1	0	endogenous,in-man	EBAFRO
Nc1ccn([C@H]2CS[C@@H](COC(=O)OCCC[NH3+])O2)c(=O)n1	ZINC000003594477	210060974	/nfs/dbraw/zinc/06/09/74/210060974.db2.gz	ZCNZMPYUGPBHNU-ZJUUUORDSA-N	1	0	330.366	-0.084	1	0		EBAFRO
COc1c(N2CC[C@H]([NH3+])C2)c(F)cc2c1n(C1CC1)c(=O)n(N)c2=O	ZINC000028884464	212641672	/nfs/dbraw/zinc/64/16/72/212641672.db2.gz	JFMXVEXEGIJVCH-QMMMGPOBSA-N	1	0	349.366	-0.103	1	0		EBAFRO
Nc1ccn([C@@H]2CS[C@@H](COC(=O)OCCC[NH3+])O2)c(=O)n1	ZINC000026490878	212521664	/nfs/dbraw/zinc/52/16/64/212521664.db2.gz	ZCNZMPYUGPBHNU-UWVGGRQHSA-N	1	0	330.366	-0.084	1	0		EBAFRO
CC(=O)N[C@H]1[C@H]([N@@H+]2CCCCC[C@@H]2CO)C=C(C(=O)[O-])C[C@@H]1[NH3+]	ZINC000014944958	581098601	/nfs/dbraw/zinc/09/86/01/581098601.db2.gz	IIIHFJUFPWPHFQ-LXTVHRRPSA-N	1	0	325.409	-0.161	1	0		EBAFRO