smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)CCc1c[nH]c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc12	ZINC000013380103	211033190	/nfs/dbraw/zinc/03/31/90/211033190.db2.gz	GNUFCIHWKPAEBF-PNKHAZJDSA-N	1	0	366.414	-0.549	1	0	endogenous,in-man	FBAFRO
C[NH+](C)CCc1c[nH]c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc12	ZINC000013380104	571699556	/nfs/dbraw/zinc/69/95/56/571699556.db2.gz	GNUFCIHWKPAEBF-OBVSXPTNSA-N	1	0	366.414	-0.549	1	0	endogenous,in-man	FBAFRO
NC(=[NH2+])c1ccc2oc(C(=O)NCCC(=O)NC[C@H]([NH3+])C(=O)[O-])cc2c1	ZINC000013776198	211058588	/nfs/dbraw/zinc/05/85/88/211058588.db2.gz	GSXMSJLWHWFBNR-JTQLQIEISA-N	1	0	361.358	-0.635	1	0		FBAFRO
NS(=O)(=O)c1ccc(NC(=O)C[NH3+])c(I)c1	ZINC000013800443	220094788	/nfs/dbraw/zinc/09/47/88/220094788.db2.gz	ZDSNOVLUMAMDNK-UHFFFAOYSA-N	1	0	355.157	-0.164	1	0		FBAFRO
CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1Br)C(N)=[NH2+]	ZINC000013800571	211060032	/nfs/dbraw/zinc/06/00/32/211060032.db2.gz	MGOWXGSBCKPMAN-UHFFFAOYSA-N	1	0	364.225	-0.140	1	0		FBAFRO
C[NH+](C)CCc1c[nH]c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc12	ZINC000014916789	571727040	/nfs/dbraw/zinc/72/70/40/571727040.db2.gz	GNUFCIHWKPAEBF-HSFUPAIVSA-N	1	0	366.414	-0.549	1	0	endogenous,in-man	FBAFRO
C[NH+](C)CCc1c[nH]c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc12	ZINC000014916790	571726901	/nfs/dbraw/zinc/72/69/01/571726901.db2.gz	GNUFCIHWKPAEBF-DZVNLGKHSA-N	1	0	366.414	-0.549	1	0	endogenous,in-man	FBAFRO
O=S(=O)(NC[C@H]1[NH2+][C@H](CO)[C@H](O)[C@@H]1O)c1cccc2ccccc21	ZINC000026010647	581102200	/nfs/dbraw/zinc/10/22/00/581102200.db2.gz	FYXOYENTWNJLGI-XOUADPBQSA-N	1	0	352.412	-0.827	1	0		FBAFRO
O=S(=O)(NC[C@H]1[NH2+][C@H](CO)[C@H](O)[C@H]1O)c1cccc2ccccc21	ZINC000026010655	581102172	/nfs/dbraw/zinc/10/21/72/581102172.db2.gz	FYXOYENTWNJLGI-VDERGJSUSA-N	1	0	352.412	-0.827	1	0		FBAFRO
CC(=O)NC[C@@H]1CC(c2ccc(N3CCN(C(=O)CO)CC3)cc2)=[NH+]O1	ZINC000026820594	136153316	/nfs/dbraw/zinc/15/33/16/136153316.db2.gz	AWIPPEDSKGOSFN-INIZCTEOSA-N	1	0	360.414	-0.043	1	0		FBAFRO
CC(=O)NC[C@H]1CC(c2ccc(N3CCN(C(=O)CO)CC3)cc2)=[NH+]O1	ZINC000026820599	136153353	/nfs/dbraw/zinc/15/33/53/136153353.db2.gz	AWIPPEDSKGOSFN-MRXNPFEDSA-N	1	0	360.414	-0.043	1	0		FBAFRO
NC(=O)[C@@H]1CCS[C@@H]2C[C@]3(CCCN3C(=O)[C@@H]3CCC[NH2+]3)C(=O)N21	ZINC000027710897	204868424	/nfs/dbraw/zinc/86/84/24/204868424.db2.gz	WAMSRMUXQPANBA-PVTKRXDGSA-N	1	0	352.460	-0.351	1	0		FBAFRO
Nc1c(F)c(N2CC[C@H]([NH3+])C2)c(F)c2c1c(=O)n(N)c(=O)n2C1CC1	ZINC000028884602	204890728	/nfs/dbraw/zinc/89/07/28/204890728.db2.gz	PFSZPRDGUQBIJS-LURJTMIESA-N	1	0	352.345	-0.390	1	0		FBAFRO
CC(C)[C@H]1C(=O)O[C@@H]2CC[N@@H+]3C[C@@H](O)[C@H](COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23	ZINC000033830367	291021924	/nfs/dbraw/zinc/02/19/24/291021924.db2.gz	CYVCLVKKOTUWRC-BDKBQDCFSA-N	1	0	371.430	-0.706	1	0	biogenic,in-vitro	FBAFRO
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000039831030	205047450	/nfs/dbraw/zinc/04/74/50/205047450.db2.gz	ALEVUGKHINJNIF-QEJZJMRPSA-N	1	0	364.446	-0.241	1	0		FBAFRO
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)C[NH2+]1)N1C[C@@H](F)[C@@H](F)C1	ZINC000040402145	136119910	/nfs/dbraw/zinc/11/99/10/136119910.db2.gz	PUWUJOOCFWTFJN-XQLPTFJDSA-N	1	0	366.416	-0.153	1	0		FBAFRO
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)C[NH2+]1)N1CC(F)(F)C1	ZINC000040403806	136119769	/nfs/dbraw/zinc/11/97/69/136119769.db2.gz	CGNDSPDNAKUKGO-STQMWFEESA-N	1	0	352.389	-0.193	1	0		FBAFRO
NC(=O)[C@@H]1CS[C@@H]2CC[C@]3(CCCN3C(=O)[C@@H]3CCC[NH2+]3)C(=O)N12	ZINC000040430304	205070454	/nfs/dbraw/zinc/07/04/54/205070454.db2.gz	KMWWIPJCECUZFY-PVTKRXDGSA-N	1	0	352.460	-0.351	1	0		FBAFRO
NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CCC[NH3+])cc1Cl	ZINC000040763966	208268560	/nfs/dbraw/zinc/26/85/60/208268560.db2.gz	SKCIQTDSPXDNTL-UHFFFAOYSA-N	1	0	370.840	-0.688	1	0		FBAFRO
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)C[NH2+]1)N1C[C@@H](F)[C@H](F)C1	ZINC000040901415	136120584	/nfs/dbraw/zinc/12/05/84/136120584.db2.gz	PUWUJOOCFWTFJN-YJNKXOJESA-N	1	0	366.416	-0.153	1	0		FBAFRO
CCC[NH2+][C@@H]1C[C@H]2c3cc4c(c(O)c3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4	ZINC000040915333	205085694	/nfs/dbraw/zinc/08/56/94/205085694.db2.gz	KLOYXGIFOGMZNV-KLDWPMRUSA-N	1	0	350.371	-0.190	1	0		FBAFRO
NC(=O)[C@H]1CS[C@H]2CC[C@]3(CCCN3C(=O)[C@@H]3CCC[NH2+]3)C(=O)N12	ZINC000040957840	208277430	/nfs/dbraw/zinc/27/74/30/208277430.db2.gz	KMWWIPJCECUZFY-MEQWQQMJSA-N	1	0	352.460	-0.351	1	0		FBAFRO
[NH3+]CC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)N[C@@H]1CCOC1	ZINC000043078929	205100528	/nfs/dbraw/zinc/10/05/28/205100528.db2.gz	LOVZLPNXCXBXSH-KFWWJZLASA-N	1	0	360.414	-0.750	1	0		FBAFRO
CC(=O)O[C@H](C)CNC(=O)C[C@H]1O[C@@H](CNCC[NH3+])[C@H]2OC(C)(C)O[C@@H]12	ZINC000049088914	221019581	/nfs/dbraw/zinc/01/95/81/221019581.db2.gz	DGFFYPGDYTWIMY-KKYDWHDCSA-N	1	0	373.450	-0.720	1	0		FBAFRO
Nc1ncnc2c1ncn2[C@H]1O[C@H](CS[C@@H]2CC[NH2+]C2)[C@@H](O)[C@H]1O	ZINC000049112428	221019706	/nfs/dbraw/zinc/01/97/06/221019706.db2.gz	OFJQITMYJIEZGC-VICHIFQHSA-N	1	0	352.420	-0.877	1	0		FBAFRO
OC[C@H]1O[C@H](n2cnc3c2nc[nH+]c3NN2CCCCC2)[C@H](O)[C@@H]1O	ZINC000049785219	211894579	/nfs/dbraw/zinc/89/45/79/211894579.db2.gz	OTPTUJAELRXPIR-CGEWXTDFSA-N	1	0	350.379	-0.749	1	0		FBAFRO
Nc1nc(N)c2nc(C[NH2+]CCc3ccc(S(N)(=O)=O)cc3)cnc2n1	ZINC000064428868	205296873	/nfs/dbraw/zinc/29/68/73/205296873.db2.gz	WCRHQBWCHFXCQJ-UHFFFAOYSA-N	1	0	374.430	-0.436	1	0		FBAFRO
C[C@@H]1[C@H](C)[C@@](O)(CO)C(=O)OCC2=CC[N@@H+]3CC[C@@H](OC(=O)[C@@]1(C)O)[C@@H]23	ZINC000070454097	291023752	/nfs/dbraw/zinc/02/37/52/291023752.db2.gz	KFGFNKWTWZSZML-LAKVEGIVSA-N	1	0	369.414	-0.784	1	0	biogenic,in-vitro	FBAFRO
Nc1nc2c(c(-c3ccsc3)cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000103249484	209250021	/nfs/dbraw/zinc/25/00/21/209250021.db2.gz	BTRRXBJAWDAICP-IDTAVKCVSA-N	1	0	363.399	-0.064	1	0		FBAFRO
Cn1c[n+](CC(=O)c2ccc3c(c2)NC(=O)CO3)c2nc(N)[nH]c(=O)c21	ZINC000103292801	222331849	/nfs/dbraw/zinc/33/18/49/222331849.db2.gz	QCAVQIPKQBFLKQ-UHFFFAOYSA-O	1	0	355.334	-0.243	1	0		FBAFRO
CC[NH+](CC)[C@@H]1CCN(C(=O)CCn2nnnc2CN2CCOCC2)C1	ZINC000011839258	210898751	/nfs/dbraw/zinc/89/87/51/210898751.db2.gz	KELBJOMWZBELGF-OAHLLOKOSA-N	1	0	365.482	-0.162	3	0		FBAFRO
N[C@@H](CCCC[NH3+])c1nnc([C@H](CC(=O)[O-])NC(=O)C2CC[NH2+]CC2)o1	ZINC000013478154	211036489	/nfs/dbraw/zinc/03/64/89/211036489.db2.gz	BTYTZZCPVFPBGP-RYUDHWBXSA-N	1	0	368.438	-0.170	3	0		FBAFRO
C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CC[NH2+]CC1)C(=O)OC(C)(C)C	ZINC000036378350	211664842	/nfs/dbraw/zinc/66/48/42/211664842.db2.gz	WOEBVTAOBQDZJV-JTQLQIEISA-N	1	0	351.407	-0.085	3	0		FBAFRO