smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(=O)[O-]	ZINC000084757858	203538484	/nfs/dbraw/zinc/53/84/84/203538484.db2.gz	OGHVKXGAPGWKTB-WCQYABFASA-N	-1	3	333.344	0.170	1	0		ECAFHM
Nc1nc2c(c(=O)[n-]1)N[C@H](CC[NH2+]C1CCC(C(=O)[O-])CC1)CN2	ZINC000029203549	202183419	/nfs/dbraw/zinc/18/34/19/202183419.db2.gz	BXDVLMIXXAFJOR-UDNWOFFPSA-N	-1	3	336.396	0.181	1	0		ECAFHM
C[C@@H](CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N([O-])C=O	ZINC000071294497	203091814	/nfs/dbraw/zinc/09/18/14/203091814.db2.gz	MESQXIKYNYUZRV-LBPRGKRZSA-N	-1	3	345.396	0.514	1	0		ECAFHM
CC(C)Cn1[n-]cc/c1=N\C(=O)CN1CCO[C@H](Cn2cccn2)C1	ZINC000100936043	206266397	/nfs/dbraw/zinc/26/63/97/206266397.db2.gz	OSSSBNPMKXFVNX-QOBDKFOYSA-N	-1	3	346.435	0.497	1	0		ECAFHM
CCCn1c2nc(-c3cc(=O)[nH]n3C)[n-]c2c(=O)n(CCC)c1=O	ZINC000073315789	203264312	/nfs/dbraw/zinc/26/43/12/203264312.db2.gz	QBKBEKACNQYKGJ-UHFFFAOYSA-N	-1	3	332.364	0.812	1	0		ECAFHM
CCCn1c2nc(-c3cc(=O)[nH]n3C)nc-2c([O-])n(CCC)c1=O	ZINC000073315789	203264316	/nfs/dbraw/zinc/26/43/16/203264316.db2.gz	QBKBEKACNQYKGJ-UHFFFAOYSA-N	-1	3	332.364	0.812	1	0		ECAFHM
CCCn1c2[n-]c(-c3cc(=O)[nH]n3C)nc2c(=O)n(CCC)c1=O	ZINC000073315789	203264320	/nfs/dbraw/zinc/26/43/20/203264320.db2.gz	QBKBEKACNQYKGJ-UHFFFAOYSA-N	-1	3	332.364	0.812	1	0		ECAFHM
CC(C)CCNC(=O)CNC(=O)[C@H](Cc1ccccc1)CN([O-])C=O	ZINC000036322520	202321011	/nfs/dbraw/zinc/32/10/11/202321011.db2.gz	KSPQIBYPCZOIBJ-MRXNPFEDSA-N	-1	3	349.431	0.971	1	0		ECAFHM
COC(=O)[C@H](CCO[C@@H]1CCCC[C@@H]1C)NC(=O)[C@@H](N)CC(=O)[O-]	ZINC000028012080	202164648	/nfs/dbraw/zinc/16/46/48/202164648.db2.gz	GJUQDYCOLCOEAB-ZDEQEGDKSA-N	-1	3	344.408	0.432	1	0		ECAFHM
CC1=NO[C@H]2C=C3Oc4c(c(O)cc([O-])c4C(N)=O)[C@]3(C)C(=O)[C@@H]12	ZINC000101615468	204015367	/nfs/dbraw/zinc/01/53/67/204015367.db2.gz	HUPDEWYOZXYOQP-HEFKBWKQSA-N	-1	3	330.296	0.704	1	0		ECAFHM
CC1=NO[C@H]2C=C3Oc4c(c([O-])cc(O)c4C(N)=O)[C@]3(C)C(=O)[C@@H]12	ZINC000101615468	204015371	/nfs/dbraw/zinc/01/53/71/204015371.db2.gz	HUPDEWYOZXYOQP-HEFKBWKQSA-N	-1	3	330.296	0.704	1	0		ECAFHM
CC(C)Cn1[n-]cc/c1=N\C(=O)CN1CCO[C@@H](Cn2cccn2)C1	ZINC000100936045	219111651	/nfs/dbraw/zinc/11/16/51/219111651.db2.gz	OSSSBNPMKXFVNX-OQCHKFKFSA-N	-1	3	346.435	0.497	1	0		ECAFHM
Cc1cc(C)c2c(nn3c2nnc(C(=O)[N-]c2nncs2)c3N)n1	ZINC000103197300	219268369	/nfs/dbraw/zinc/26/83/69/219268369.db2.gz	YDJTXMDNYLBDLF-UHFFFAOYSA-N	-1	3	341.360	0.975	1	0		ECAFHM
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000050027372	571767445	/nfs/dbraw/zinc/76/74/45/571767445.db2.gz	KBUBZAMBIVEFEI-UKRRQHHQSA-N	-1	3	341.371	0.573	1	0	endogenous,in-man	ECAFHM
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000050027372	571767449	/nfs/dbraw/zinc/76/74/49/571767449.db2.gz	KBUBZAMBIVEFEI-UKRRQHHQSA-N	-1	3	341.371	0.573	1	0	endogenous,in-man	ECAFHM
CCCN(CCC)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H](N)[C@H]1NC(=O)CC	ZINC000003933031	210093927	/nfs/dbraw/zinc/09/39/27/210093927.db2.gz	SVNMOASEXDAETI-ZLKJLUDKSA-N	-1	3	341.408	0.224	1	0		ECAFHM
CC[C@H](C)[C@@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC	ZINC000003872321	210081512	/nfs/dbraw/zinc/08/15/12/210081512.db2.gz	JNTMAZFVYNDPLB-QNSTZXKLSA-N	-1	3	341.452	0.966	1	0		ECAFHM
CC1=NO[C@H]2C=C3Oc4c(c(O)cc([O-])c4C(N)=O)[C@]3(C)C(=O)[C@H]12	ZINC000101615461	219146320	/nfs/dbraw/zinc/14/63/20/219146320.db2.gz	HUPDEWYOZXYOQP-GXEAXYKVSA-N	-1	3	330.296	0.704	1	0		ECAFHM
CC1=NO[C@H]2C=C3Oc4c(c([O-])cc(O)c4C(N)=O)[C@]3(C)C(=O)[C@H]12	ZINC000101615461	219146322	/nfs/dbraw/zinc/14/63/22/219146322.db2.gz	HUPDEWYOZXYOQP-GXEAXYKVSA-N	-1	3	330.296	0.704	1	0		ECAFHM
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000050027017	571765658	/nfs/dbraw/zinc/76/56/58/571765658.db2.gz	KBUBZAMBIVEFEI-DZGCQCFKSA-N	-1	3	341.371	0.573	1	0	endogenous,in-man	ECAFHM
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000050027017	571765660	/nfs/dbraw/zinc/76/56/60/571765660.db2.gz	KBUBZAMBIVEFEI-DZGCQCFKSA-N	-1	3	341.371	0.573	1	0	endogenous,in-man	ECAFHM
N=C(CF)NCCC[C@H](NC(=O)c1ccccc1C(=O)[O-])C(N)=O	ZINC000073138537	216354770	/nfs/dbraw/zinc/35/47/70/216354770.db2.gz	HBEIARVCIYYMOR-NSHDSACASA-N	-1	3	338.339	0.285	1	0	in-vitro	ECAFHM
CN(C)c1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2[O-])nc(N)n1	ZINC000101426808	219126545	/nfs/dbraw/zinc/12/65/45/219126545.db2.gz	JOVKKVDNLDKENF-KBPBESRZSA-N	-1	3	331.376	0.039	1	0		ECAFHM
C[C@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)C(=O)[O-]	ZINC000026571405	202145511	/nfs/dbraw/zinc/14/55/11/202145511.db2.gz	XAFDYYMPUIAMSV-YFKPBYRVSA-N	-1	3	342.149	0.542	1	0		ECAFHM
CC1=NO[C@@H]2C=C3Oc4c(c(O)cc([O-])c4C(N)=O)[C@]3(C)C(=O)[C@H]12	ZINC000101615465	204015212	/nfs/dbraw/zinc/01/52/12/204015212.db2.gz	HUPDEWYOZXYOQP-DOZZXWOPSA-N	-1	3	330.296	0.704	1	0		ECAFHM
CC1=NO[C@@H]2C=C3Oc4c(c([O-])cc(O)c4C(N)=O)[C@]3(C)C(=O)[C@H]12	ZINC000101615465	204015216	/nfs/dbraw/zinc/01/52/16/204015216.db2.gz	HUPDEWYOZXYOQP-DOZZXWOPSA-N	-1	3	330.296	0.704	1	0		ECAFHM
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000034334192	571751867	/nfs/dbraw/zinc/75/18/67/571751867.db2.gz	KBUBZAMBIVEFEI-ZFWWWQNUSA-N	-1	3	341.371	0.573	1	0	endogenous,in-man	ECAFHM
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000034334192	571751870	/nfs/dbraw/zinc/75/18/70/571751870.db2.gz	KBUBZAMBIVEFEI-ZFWWWQNUSA-N	-1	3	341.371	0.573	1	0	endogenous,in-man	ECAFHM
C[C@H](CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N([O-])C=O	ZINC000071294498	203091429	/nfs/dbraw/zinc/09/14/29/203091429.db2.gz	MESQXIKYNYUZRV-GFCCVEGCSA-N	-1	3	345.396	0.514	1	0		ECAFHM
CS(=O)(=O)[N-]n1c(=O)[nH]c2cc(-c3ccccc3)ccc2c1=O	ZINC000071331386	203092544	/nfs/dbraw/zinc/09/25/44/203092544.db2.gz	NIJALTCFMOSSNJ-UHFFFAOYSA-N	-1	3	331.353	0.860	1	0		ECAFHM
NC(=O)CC[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100386510	574417630	/nfs/dbraw/zinc/41/76/30/574417630.db2.gz	MHJZIHCMEIRGHH-NSHDSACASA-N	-1	3	332.360	0.705	1	0	endogenous,in-vitro	ECAFHM
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)[O-])c1cccc(O)c1	ZINC000026725514	202148228	/nfs/dbraw/zinc/14/82/28/202148228.db2.gz	BSPWVUFVYUODEO-LSDHHAIUSA-N	-1	3	330.340	0.910	1	0		ECAFHM
CC(C)C[C@H](CN([O-])C=O)C(=O)NC(=O)[C@@H](N)Cc1ccccc1	ZINC000026851370	202149152	/nfs/dbraw/zinc/14/91/52/202149152.db2.gz	PGDTYQLUFIILBC-CABCVRRESA-N	-1	3	335.404	0.709	1	0		ECAFHM
CC[C@@H](C)[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC	ZINC000003872319	210081810	/nfs/dbraw/zinc/08/18/10/210081810.db2.gz	JNTMAZFVYNDPLB-BJJPWKGXSA-N	-1	3	341.452	0.966	1	0		ECAFHM
CC(C)CCNC(=O)CNC(=O)[C@@H](Cc1ccccc1)CN([O-])C=O	ZINC000036322517	213083793	/nfs/dbraw/zinc/08/37/93/213083793.db2.gz	KSPQIBYPCZOIBJ-INIZCTEOSA-N	-1	3	349.431	0.971	1	0		ECAFHM
COCC(=O)N1CCCN1C(=O)[C@H](CC1CCCC1)CN([O-])C=O	ZINC000072175126	216065090	/nfs/dbraw/zinc/06/50/90/216065090.db2.gz	LVSCHKJONQTBRC-CQSZACIVSA-N	-1	3	341.408	0.653	1	0		ECAFHM
CC1=NO[C@@H]2C=C3Oc4c(c(O)cc([O-])c4C(N)=O)[C@]3(C)C(=O)[C@@H]12	ZINC000101615472	219146362	/nfs/dbraw/zinc/14/63/62/219146362.db2.gz	HUPDEWYOZXYOQP-JFDMKLCPSA-N	-1	3	330.296	0.704	1	0		ECAFHM
CC1=NO[C@@H]2C=C3Oc4c(c([O-])cc(O)c4C(N)=O)[C@]3(C)C(=O)[C@@H]12	ZINC000101615472	219146364	/nfs/dbraw/zinc/14/63/64/219146364.db2.gz	HUPDEWYOZXYOQP-JFDMKLCPSA-N	-1	3	330.296	0.704	1	0		ECAFHM
N[C@@H]1CCN(c2nc3c(C4CC4)cc(C(=O)[O-])c(=O)n3cc2F)C1	ZINC000003779859	210075426	/nfs/dbraw/zinc/07/54/26/210075426.db2.gz	LMPLFCNLMPLWFK-SECBINFHSA-N	-1	3	332.335	0.947	1	0		ECAFHM
NC(=O)CC[C@@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100386507	574417620	/nfs/dbraw/zinc/41/76/20/574417620.db2.gz	MHJZIHCMEIRGHH-LLVKDONJSA-N	-1	3	332.360	0.705	1	0	endogenous,in-vitro	ECAFHM
O=c1[n-]c(=O)n([C@@H]2CCC[C@@H]2CO)cc1I	ZINC000026153544	212509333	/nfs/dbraw/zinc/50/93/33/212509333.db2.gz	FPVKYQHLGQGPJA-HTRCEHHLSA-N	-1	3	336.129	0.475	1	0		ECAFHM
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000050027347	571766805	/nfs/dbraw/zinc/76/68/05/571766805.db2.gz	KBUBZAMBIVEFEI-HIFRSBDPSA-N	-1	3	341.371	0.573	1	0	endogenous,in-man	ECAFHM
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000050027347	571766807	/nfs/dbraw/zinc/76/68/07/571766807.db2.gz	KBUBZAMBIVEFEI-HIFRSBDPSA-N	-1	3	341.371	0.573	1	0	endogenous,in-man	ECAFHM
CC1(C)S[C@H]2[C@@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000011616235	211226551	/nfs/dbraw/zinc/22/65/51/211226551.db2.gz	HGBLNBBNRORJKI-NGZCFLSTSA-N	-1	3	341.433	0.280	1	0		ECAFHM
CN1C(=O)Nc2ccc(Br)cc2[C@@]12NC(=O)[N-]C2=O	ZINC000013455896	211561199	/nfs/dbraw/zinc/56/11/99/211561199.db2.gz	BIKUVEGUTLMXRM-LLVKDONJSA-N	-1	3	325.122	0.919	1	0		ECAFHM
CCCn1[n-]cc/c1=N\C(=O)CN1CCn2c(nnc2C2CC2)C1	ZINC000100975539	219112642	/nfs/dbraw/zinc/11/26/42/219112642.db2.gz	DLRYYTTWERQYBL-QGOAFFKASA-N	-1	3	329.408	0.638	1	0		ECAFHM
N[C@@H](CO)C(=O)Nc1cc(NC(=O)/C=C/c2ccco2)ccc1[O-]	ZINC000103177518	219265680	/nfs/dbraw/zinc/26/56/80/219265680.db2.gz	QDZAFWPDRBZUNY-FUEXJSSKSA-N	-1	3	331.328	0.895	1	0		ECAFHM