smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](O)[C@@H]1CC[N@@H+](C)C(C)(C)[C@@]1(C)O	ZINC000116070230	368343569	/nfs/dbraw/zinc/34/35/69/368343569.db2.gz	YTPMHNHCLUSKTM-QXEWZRGKSA-N	1	1	201.310	0.849	2	0		BCAFMO
C[N@H+]1C[C@@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2	ZINC000103243624	173189482	/nfs/dbraw/zinc/18/94/82/173189482.db2.gz	ONDDMIQCYQALKD-HBNTYKKESA-N	1	1	208.305	0.949	1	0		BCAFMO
C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CC[NH2+]1	ZINC000040430262	581092353	/nfs/dbraw/zinc/09/23/53/581092353.db2.gz	YVKBOZCWSWAIOC-GFCCVEGCSA-N	1	1	230.271	0.870	1	0		BCAFMO
NC(=[NH2+])NCCC[C@H](N)C(=O)Nc1ccccc1	ZINC000103239264	181189736	/nfs/dbraw/zinc/18/97/36/181189736.db2.gz	UUPMNTQKEFGQIO-JTQLQIEISA-N	1	1	249.318	0.216	1	0		BCAFMO
NC(=O)c1cncc2nc([C@H]3CCC[NH2+]3)[nH]c21	ZINC000095601200	181310345	/nfs/dbraw/zinc/31/03/45/181310345.db2.gz	BEPCUEASKRXRKR-SSDOTTSWSA-N	1	1	231.259	0.481	1	0		BCAFMO
COCCOCCOC[C@H]1CCC[N@H+]1C	ZINC000006438059	174359940	/nfs/dbraw/zinc/35/99/40/174359940.db2.gz	XGNZBAALEWHAJV-LLVKDONJSA-N	1	1	217.309	0.760	1	0		BCAFMO
C[C@H](O)[C@H]1CC[N@@H+](C)C(C)(C)[C@]1(C)O	ZINC000306122782	177014690	/nfs/dbraw/zinc/01/46/90/177014690.db2.gz	YTPMHNHCLUSKTM-IQJOONFLSA-N	1	1	201.310	0.849	2	0		BCAFMO
O=C1C=C2C[C@@H](O)[C@@H]3C[C@@]2(O1)[C@@H]1CCCC[N@H+]31	ZINC000070450873	560049114	/nfs/dbraw/zinc/04/91/14/560049114.db2.gz	OHLFUILALUNTGR-NOHGZBONSA-N	1	1	235.283	0.600	1	0	biogenic,in-vitro	BCAFMO
C[N@@H+]1C[C@H](c2cccc(=O)[nH]2)C[C@H](CO)C1	ZINC000085510849	560073645	/nfs/dbraw/zinc/07/36/45/560073645.db2.gz	CUHBAHMWNDOHGZ-VHSXEESVSA-N	1	1	222.288	0.403	1	0	biogenic,in-vitro	BCAFMO
O=C1C=C2[C@H](O)C[C@@H]3C[C@@]2(O1)[C@@H]1CCCC[N@H+]31	ZINC000014695365	560224625	/nfs/dbraw/zinc/22/46/25/560224625.db2.gz	BPTBWJUHULRABF-GOONRYMUSA-N	1	1	235.283	0.600	1	0	biogenic,in-vitro	BCAFMO
NC(=O)c1cncc2nc([C@@H]3CCC[NH2+]3)[nH]c21	ZINC000095601199	181309429	/nfs/dbraw/zinc/30/94/29/181309429.db2.gz	BEPCUEASKRXRKR-ZETCQYMHSA-N	1	1	231.259	0.481	1	0		BCAFMO
CCOC(=O)CSc1nncc2c[nH+]cn21	ZINC000029415366	170230565	/nfs/dbraw/zinc/23/05/65/170230565.db2.gz	CPGHKZQCUMCXJD-UHFFFAOYSA-N	1	1	238.272	0.780	1	0		BCAFMO
COc1ccc2n[nH]c([NH+]=C3NCCN3)c2c1	ZINC000066165970	175226936	/nfs/dbraw/zinc/22/69/36/175226936.db2.gz	XOLQJVPZCXIWJZ-UHFFFAOYSA-N	1	1	231.259	0.943	1	0		BCAFMO
C[C@H]([NH2+]C[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]	ZINC000095588335	176858670	/nfs/dbraw/zinc/85/86/70/176858670.db2.gz	RCHLGSUKIQQLHI-ONGXEEELSA-N	1	1	222.288	0.619	1	0		BCAFMO
C[N@H+]1CCCC[C@@H]1C1=c2ccccc2=NC1	ZINC000306121891	136225622	/nfs/dbraw/zinc/22/56/22/136225622.db2.gz	MWGLWZSVCZYIIF-CQSZACIVSA-N	1	1	214.312	0.955	2	0		BCAFMO
Cc1cnc(N2CC[NH+](C)CC2)c2nccn21	ZINC000013728034	132322482	/nfs/dbraw/zinc/32/24/82/132322482.db2.gz	YPGUQGOZRFFFJW-UHFFFAOYSA-N	1	1	231.303	0.790	1	0		BCAFMO
C[N@H+]1CCc2ccc3[nH]c(=O)c(=O)[nH]c3c2C1	ZINC000013743346	173171417	/nfs/dbraw/zinc/17/14/17/173171417.db2.gz	IAVZWYIFCWJIEK-UHFFFAOYSA-N	1	1	231.255	0.204	1	0		BCAFMO
C[C@H]1C[C@]2(NC(=O)NC2=O)[C@@H](C)C[N@H+]1C	ZINC000019882787	177387886	/nfs/dbraw/zinc/38/78/86/177387886.db2.gz	PTZHSPUSMKLXAU-BYULHYEWSA-N	1	1	211.265	0.765	1	0		BCAFMO
CCOC(=O)Cc1nc2ccc(C(N)=[NH2+])cc2[nH]1	ZINC000255973424	170236667	/nfs/dbraw/zinc/23/66/67/170236667.db2.gz	GBQKYZMGHHIEHA-UHFFFAOYSA-N	1	1	246.270	0.953	1	0		BCAFMO
C/C=C(/C)C(=O)O[C@H]1C[N@H+]2CCC[C@@H]2[C@@H]1CO	ZINC000014455360	571709166	/nfs/dbraw/zinc/70/91/66/571709166.db2.gz	HQARVRYBUBTANR-ATPRRMBESA-N	1	1	239.315	0.951	1	0	endogenous,in-man	BCAFMO
C[C@@]1(c2nc3cccc(C(N)=O)c3[nH]2)CC[NH2+]1	ZINC000040430264	581092347	/nfs/dbraw/zinc/09/23/47/581092347.db2.gz	YVKBOZCWSWAIOC-LBPRGKRZSA-N	1	1	230.271	0.870	1	0		BCAFMO
NC(=O)c1cncc2nc([C@H]3CCC[NH2+]C3)[nH]c21	ZINC000095602561	181309893	/nfs/dbraw/zinc/30/98/93/181309893.db2.gz	FHTSWAXKQUIXMH-ZETCQYMHSA-N	1	1	245.286	0.524	1	0		BCAFMO
CCC[N@@H+]1CCO[C@@H]2Cc3nc(N)ncc3C[C@H]21	ZINC000027656746	169205864	/nfs/dbraw/zinc/20/58/64/169205864.db2.gz	XXVHAKALTQFIFI-VXGBXAGGSA-N	1	1	248.330	0.637	1	0		BCAFMO
CCC[N@H+]1CCO[C@@H]2Cc3nc(N)ncc3C[C@H]21	ZINC000027656746	169205865	/nfs/dbraw/zinc/20/58/65/169205865.db2.gz	XXVHAKALTQFIFI-VXGBXAGGSA-N	1	1	248.330	0.637	1	0		BCAFMO
C[N@H+]1CCc2c(ccc3[nH]c(=O)c(=O)[nH]c32)C1	ZINC000013743332	173169200	/nfs/dbraw/zinc/16/92/00/173169200.db2.gz	LETZOEYFMVLAIR-UHFFFAOYSA-N	1	1	231.255	0.204	1	0		BCAFMO
C[N@H+]1C[C@H]2C[C@@H](C1)[C@@H]1CCCC(=O)N1C2	ZINC000014722945	560224957	/nfs/dbraw/zinc/22/49/57/560224957.db2.gz	ONDDMIQCYQALKD-VWYCJHECSA-N	1	1	208.305	0.949	1	0	biogenic,in-vitro	BCAFMO
C[N@H+]1CCCC[C@H]1C1=c2ccccc2=NC1	ZINC000306121890	136225632	/nfs/dbraw/zinc/22/56/32/136225632.db2.gz	MWGLWZSVCZYIIF-AWEZNQCLSA-N	1	1	214.312	0.955	2	0		BCAFMO
CCC(CC)NC(=O)CN1CCC[N@@H+](C)CC1	ZINC000096271345	168377644	/nfs/dbraw/zinc/37/76/44/168377644.db2.gz	IDBVISFJZAWHOF-UHFFFAOYSA-N	1	1	241.379	0.929	1	0		BCAFMO
CC[C@H]1[C@@H](Cc2c[nH+]cn2C)CO[C@@H]1O	ZINC000013447169	171158447	/nfs/dbraw/zinc/15/84/47/171158447.db2.gz	ZBJCAOLDEOJYGM-LSJOCFKGSA-N	1	1	210.277	0.954	1	0		BCAFMO
C/C=C(/C)C(=O)O[C@@H]1C[N@H+]2CCC[C@H]2[C@@H]1CO	ZINC000261496280	571861766	/nfs/dbraw/zinc/86/17/66/571861766.db2.gz	HQARVRYBUBTANR-BQUAOGAQSA-N	1	1	239.315	0.951	1	0	endogenous,in-man	BCAFMO
Cc1ccc(N2CNC(=[NH2+])NC2=N)cc1	ZINC000028128606	132333929	/nfs/dbraw/zinc/33/39/29/132333929.db2.gz	YRPVORXGCRKKRO-UHFFFAOYSA-N	1	1	203.249	0.402	1	0		BCAFMO
CC[N@H+]1CCc2ccc3[nH]c(=O)c(=O)[nH]c3c2C1	ZINC000013743347	170024888	/nfs/dbraw/zinc/02/48/88/170024888.db2.gz	LTYPUAYPCJMPED-UHFFFAOYSA-N	1	1	245.282	0.594	1	0		BCAFMO
C[NH+](C)CCS(=O)(=O)Nc1ccccc1	ZINC000103249075	172473646	/nfs/dbraw/zinc/47/36/46/172473646.db2.gz	WBQNHVSVWITMOG-UHFFFAOYSA-N	1	1	228.317	0.990	1	0		BCAFMO
COCCOCCOC[C@@H]1CCC[N@H+]1C	ZINC000006438070	174359774	/nfs/dbraw/zinc/35/97/74/174359774.db2.gz	XGNZBAALEWHAJV-NSHDSACASA-N	1	1	217.309	0.760	1	0		BCAFMO
C[C@H](O)[C@@H]1CC[N@@H+](C)C(C)(C)[C@]1(C)O	ZINC000306122781	177009585	/nfs/dbraw/zinc/00/95/85/177009585.db2.gz	YTPMHNHCLUSKTM-ATZCPNFKSA-N	1	1	201.310	0.849	2	0		BCAFMO
Nc1nc2c(c(N3CC[NH2+]CC3)n1)CCCCC2	ZINC000049049022	132355646	/nfs/dbraw/zinc/35/56/46/132355646.db2.gz	NLRUBMZDYVYEOE-UHFFFAOYSA-N	1	1	247.346	0.737	1	0		BCAFMO
CC[C@@H]1[C@H](O)OC[C@@H]1Cc1c[nH+]cn1C	ZINC000013447173	171686834	/nfs/dbraw/zinc/68/68/34/171686834.db2.gz	ZBJCAOLDEOJYGM-INTQDDNPSA-N	1	1	210.277	0.954	1	0		BCAFMO
C/C=C(/C)C(=O)OCC1=CC[N@H+]2CC[C@@H](O)[C@@H]12	ZINC000032297829	560089242	/nfs/dbraw/zinc/08/92/42/560089242.db2.gz	VYUQPLFRNDQDHW-BTRLNGJCSA-N	1	1	237.299	0.871	1	0	biogenic,in-vitro	BCAFMO
C[N@@H+]1CCN2C(=O)c3ccccc3C[C@@H]2C1	ZINC000096908032	188148217	/nfs/dbraw/zinc/14/82/17/188148217.db2.gz	QDYRRVYBEFMEOR-LLVKDONJSA-N	1	1	216.284	0.999	1	0		BCAFMO
C[N@H+]1CCN2C(=O)c3ccccc3C[C@@H]2C1	ZINC000096908032	188148219	/nfs/dbraw/zinc/14/82/19/188148219.db2.gz	QDYRRVYBEFMEOR-LLVKDONJSA-N	1	1	216.284	0.999	1	0		BCAFMO
C/C=C(/C)C(=O)O[C@H]1CC[N@H+]2CC[C@@H](CO)[C@H]12	ZINC000085532053	560073082	/nfs/dbraw/zinc/07/30/82/560073082.db2.gz	JVBOUYIVPAHNGB-BQUAOGAQSA-N	1	1	239.315	0.951	1	0	biogenic,in-vitro	BCAFMO
C/C=C(/C)C(=O)O[C@@H]1C[N@H+]2CCC[C@H]2[C@H]1CO	ZINC000261496281	571861967	/nfs/dbraw/zinc/86/19/67/571861967.db2.gz	HQARVRYBUBTANR-UBVZEVQESA-N	1	1	239.315	0.951	1	0	endogenous,in-man	BCAFMO
[NH2+]=C1CCCN1Cc1nc[nH]c(=O)c1Cl	ZINC000028376649	181206575	/nfs/dbraw/zinc/20/65/75/181206575.db2.gz	LINSWWCUCIGBDG-UHFFFAOYSA-N	1	1	226.667	0.996	1	0		BCAFMO
NC(=O)c1cncc2nc([C@@H]3CCC[NH2+]C3)[nH]c21	ZINC000095602560	181310370	/nfs/dbraw/zinc/31/03/70/181310370.db2.gz	FHTSWAXKQUIXMH-SSDOTTSWSA-N	1	1	245.286	0.524	1	0		BCAFMO
C[N@H+]1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1C2	ZINC000103243621	173189375	/nfs/dbraw/zinc/18/93/75/173189375.db2.gz	ONDDMIQCYQALKD-AXFHLTTASA-N	1	1	208.305	0.949	1	0		BCAFMO
CN1O[C@]2(CC1=O)C[C@H]1CC[C@@H](C2)[N@@H+]1C	ZINC000103043629	173204692	/nfs/dbraw/zinc/20/46/92/173204692.db2.gz	JBPSRSHFXZHOLX-DOFRTFSJSA-N	1	1	210.277	0.776	1	0		BCAFMO
O=C1C=C2C[C@H](O)[C@@H]3C[C@@]2(O1)[C@@H]1CCCC[N@H+]31	ZINC000070450872	560049121	/nfs/dbraw/zinc/04/91/21/560049121.db2.gz	OHLFUILALUNTGR-ZPFDUUQYSA-N	1	1	235.283	0.600	1	0	biogenic,in-vitro	BCAFMO
C/C=C(\C)C(=O)OC[C@@H]1[C@@H](O)C[N@H+]2CCC[C@H]12	ZINC000085511906	560073760	/nfs/dbraw/zinc/07/37/60/560073760.db2.gz	LVZCTOQMFLAKLI-ZZIPRTSTSA-N	1	1	239.315	0.951	1	0	biogenic,in-vitro	BCAFMO
C/C=C(/C)C(=O)O[C@@H]1C[N@H+]2CCC[C@@H]2[C@@H]1CO	ZINC000014455358	571709157	/nfs/dbraw/zinc/70/91/57/571709157.db2.gz	HQARVRYBUBTANR-FZJWOPFUSA-N	1	1	239.315	0.951	1	0	endogenous,in-man	BCAFMO
CN(C)c1noc(C2=CCC[N@@H+](C)C2)n1	ZINC000013820920	188460224	/nfs/dbraw/zinc/46/02/24/188460224.db2.gz	XTWHNBDGPCTEFD-UHFFFAOYSA-N	1	1	208.265	0.855	1	0		BCAFMO
O=c1ccc2nc(N3CC[NH2+]CC3)c[nH]c-2c1	ZINC000025966640	132333196	/nfs/dbraw/zinc/33/31/96/132333196.db2.gz	KYFDYSTWCFITTH-UHFFFAOYSA-N	1	1	230.271	0.745	1	0		BCAFMO
Cc1nc2c(ncnc2N2CCC([NH3+])CC2)[nH]1	ZINC000029051080	132334329	/nfs/dbraw/zinc/33/43/29/132334329.db2.gz	VNNDRKUYJKCTAU-UHFFFAOYSA-N	1	1	232.291	0.589	1	0		BCAFMO
C[N@H+]1CCc2nc(CO)c(CO)cc2C1	ZINC000007991996	173174700	/nfs/dbraw/zinc/17/47/00/173174700.db2.gz	WRONOWOPUONGII-UHFFFAOYSA-N	1	1	208.261	0.054	1	0		BCAFMO
C[N@H+]1C[C@H](CO)C[C@H](c2cccc(=O)[nH]2)C1	ZINC000038321748	560086274	/nfs/dbraw/zinc/08/62/74/560086274.db2.gz	CUHBAHMWNDOHGZ-ZJUUUORDSA-N	1	1	222.288	0.403	1	0	biogenic,in-vitro	BCAFMO
C[N@@H+]1[C@@H]2CC[C@H]1C[C@@]1(CC(CO)=NO1)C2	ZINC000103040807	173206401	/nfs/dbraw/zinc/20/64/01/173206401.db2.gz	MTLBRADWMRBWRX-JGPRNRPPSA-N	1	1	210.277	0.750	1	0		BCAFMO
C[N@@H+]1CCc2c(sc3ncn(N)c(=N)c23)C1	ZINC000006480952	173170541	/nfs/dbraw/zinc/17/05/41/173170541.db2.gz	QXQPOYGBGIMFNS-UHFFFAOYSA-N	1	1	235.316	0.279	1	0		BCAFMO
C[N@H+]1CCc2c(sc3ncn(N)c(=N)c23)C1	ZINC000006480952	173170544	/nfs/dbraw/zinc/17/05/44/173170544.db2.gz	QXQPOYGBGIMFNS-UHFFFAOYSA-N	1	1	235.316	0.279	1	0		BCAFMO
[NH3+]CC1(Cc2n[nH]c(=O)o2)CCCCC1	ZINC000029041570	181359928	/nfs/dbraw/zinc/35/99/28/181359928.db2.gz	ODLKHKHSZJJPRL-UHFFFAOYSA-N	1	1	211.265	0.815	1	0		BCAFMO
C[C@H](O)[C@H]1CC[N@@H+](C)C(C)(C)[C@@]1(C)O	ZINC000116070235	368343681	/nfs/dbraw/zinc/34/36/81/368343681.db2.gz	YTPMHNHCLUSKTM-NGZCFLSTSA-N	1	1	201.310	0.849	2	0		BCAFMO
CC1(c2nc3cccc(C(N)=O)c3[nH]2)C[NH2+]C1	ZINC000040973154	168073864	/nfs/dbraw/zinc/07/38/64/168073864.db2.gz	PRYWBWSMHQZWSL-UHFFFAOYSA-N	1	1	230.271	0.523	1	0		BCAFMO
C[N@H+]1CCCN(c2nc(N)nc3[nH]ccc32)CC1	ZINC000095597777	173019697	/nfs/dbraw/zinc/01/96/97/173019697.db2.gz	SUCQRXUPCXTVSO-UHFFFAOYSA-N	1	1	246.318	0.682	1	0		BCAFMO
C/C=C(/C)C(=O)O[C@@H]1CC[N@H+]2CC=C(CO)[C@H]12	ZINC000000899188	560179374	/nfs/dbraw/zinc/17/93/74/560179374.db2.gz	TYGYPIIOOQNWBU-BTRLNGJCSA-N	1	1	237.299	0.871	1	0	biogenic,in-vitro	BCAFMO