smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc2c(c1)[nH]c1c2CCN2C[C@H]3C[C@H](O)[C@@H](OC)[C@H](C(=O)[O-])[C@@H]3C[C@@H]12	ZINC000257459006	568818583	/nfs/dbraw/zinc/81/85/83/568818583.db2.gz	JVHNBFFHWQQPLL-KVUHBRDASA-N	-1	0	400.475	2.192	3	0		HEAFRM
O=C1CC[C@]2(C(=O)[N-]C(=O)NC2=O)N1c1ccc(Oc2ccc3c(c2)OCO3)cc1	ZINC000028128415	581099498	/nfs/dbraw/zinc/09/94/98/581099498.db2.gz	DMWFWKLZKONSAG-UHFFFAOYSA-N	-1	0	409.354	2.280	1	0		HEAFRM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	ZINC000040164230	574414485	/nfs/dbraw/zinc/41/44/85/574414485.db2.gz	COCMFMBNEAMQMA-XEGXWRQYSA-N	-1	0	424.578	2.420	1	0	endogenous,in-man	HEAFRM
CO[N-]C(=O)C(=O)Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1	ZINC000103236744	581091099	/nfs/dbraw/zinc/09/10/99/581091099.db2.gz	LHAGWMYHEOQUKH-UHFFFAOYSA-N	-1	0	400.479	2.071	1	0		HEAFRM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000118936747	571844239	/nfs/dbraw/zinc/84/42/39/571844239.db2.gz	UYVVLXVBEQAATF-XTPVRCCDSA-N	-1	0	424.578	2.420	1	0	endogenous,in-man	HEAFRM
CN1Cc2csc3c(C(=O)[O-])c(=O)c4cc(F)c(N5CCO[C@@H](CF)C5)c1c4n23	ZINC000003775611	132268869	/nfs/dbraw/zinc/26/88/69/132268869.db2.gz	PHYLUFIYANLQSE-JTQLQIEISA-N	-1	0	421.425	2.476	1	0		HEAFRM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000118936745	571844391	/nfs/dbraw/zinc/84/43/91/571844391.db2.gz	UYVVLXVBEQAATF-DULFGJISSA-N	-1	0	424.578	2.420	1	0	endogenous,in-man	HEAFRM
COc1ccc2c(c1)[nH]c1c2CCN2C[C@H]3C[C@H](O)[C@@H](OC)[C@@H](C(=O)[O-])[C@@H]3C[C@@H]12	ZINC000257459005	568818528	/nfs/dbraw/zinc/81/85/28/568818528.db2.gz	JVHNBFFHWQQPLL-BEHBBHLFSA-N	-1	0	400.475	2.192	3	0		HEAFRM
C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C	ZINC000040164202	574414463	/nfs/dbraw/zinc/41/44/63/574414463.db2.gz	IMMADCCLTPCOKH-DQGZNVNZSA-N	-1	0	424.578	2.420	1	0	endogenous,in-man	HEAFRM
CN1CCN(C(=O)c2ccc3nc(-c4c(N)c5ccccc5[nH]c4=O)[n-]c3c2)CC1	ZINC000040975504	581099994	/nfs/dbraw/zinc/09/99/94/581099994.db2.gz	XALOFLMEUAMOLD-UHFFFAOYSA-N	-1	0	402.458	2.041	1	0		HEAFRM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	ZINC000118936746	571844346	/nfs/dbraw/zinc/84/43/46/571844346.db2.gz	UYVVLXVBEQAATF-AAWTUVOYSA-N	-1	0	424.578	2.420	1	0	endogenous,in-man	HEAFRM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4[C@@H](O)[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000040164251	574414479	/nfs/dbraw/zinc/41/44/79/574414479.db2.gz	WGGZRKVUOFMQHM-HPJHAEAHSA-N	-1	0	424.578	2.420	1	0	endogenous,in-man	HEAFRM
O=C([O-])C[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1)C(=O)CF	ZINC000028262658	581096433	/nfs/dbraw/zinc/09/64/33/581096433.db2.gz	ROHLPAASXYGXNP-APWZRJJASA-N	-1	0	422.453	2.360	1	0		HEAFRM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000040164241	574414490	/nfs/dbraw/zinc/41/44/90/574414490.db2.gz	COCMFMBNEAMQMA-VGKGADPCSA-N	-1	0	424.578	2.420	1	0	endogenous,in-man	HEAFRM
C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	ZINC000261496428	571862324	/nfs/dbraw/zinc/86/23/24/571862324.db2.gz	IMMADCCLTPCOKH-AORWMPTBSA-N	-1	0	424.578	2.420	1	0	endogenous,in-man	HEAFRM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000040164224	574414457	/nfs/dbraw/zinc/41/44/57/574414457.db2.gz	COCMFMBNEAMQMA-KREOYVNCSA-N	-1	0	424.578	2.420	1	0	endogenous,in-man	HEAFRM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000040164198	574414468	/nfs/dbraw/zinc/41/44/68/574414468.db2.gz	WGGZRKVUOFMQHM-VCELIZGUSA-N	-1	0	424.578	2.420	1	0	endogenous,in-man	HEAFRM
O=C([O-])C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1)C(=O)CF	ZINC000028262664	581096399	/nfs/dbraw/zinc/09/63/99/581096399.db2.gz	ROHLPAASXYGXNP-LPHOPBHVSA-N	-1	0	422.453	2.360	1	0		HEAFRM
C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C	ZINC000261496429	571862386	/nfs/dbraw/zinc/86/23/86/571862386.db2.gz	IMMADCCLTPCOKH-TYJHXTKPSA-N	-1	0	424.578	2.420	1	0	endogenous,in-man	HEAFRM
Nc1cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2cc1N1CCN(c2ccccn2)CC1	ZINC000005940671	132308775	/nfs/dbraw/zinc/30/87/75/132308775.db2.gz	USFBRPFCJRPYBI-UHFFFAOYSA-N	-1	0	405.458	2.338	1	0		HEAFRM
CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])c4scc5n4c3c2N(C)C5)CC1	ZINC000000576952	536418283	/nfs/dbraw/zinc/41/82/83/536418283.db2.gz	BYKFTGDYZYPUOQ-UHFFFAOYSA-N	-1	0	402.451	2.053	1	0		HEAFRM
O=C([O-])C[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)C(=O)CF	ZINC000028262794	581096415	/nfs/dbraw/zinc/09/64/15/581096415.db2.gz	KDLZERMQDKGOFF-APWZRJJASA-N	-1	0	416.405	2.152	1	0		HEAFRM
CCN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])c4scc5n4c3c2N(C)C5)CC1	ZINC000000576971	132228660	/nfs/dbraw/zinc/22/86/60/132228660.db2.gz	PYIHLHCPGXRKMP-UHFFFAOYSA-N	-1	0	416.478	2.443	1	0		HEAFRM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	ZINC000118936748	571844367	/nfs/dbraw/zinc/84/43/67/571844367.db2.gz	UYVVLXVBEQAATF-FMJIPNRKSA-N	-1	0	424.578	2.420	1	0	endogenous,in-man	HEAFRM
C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	ZINC000261496430	571862242	/nfs/dbraw/zinc/86/22/42/571862242.db2.gz	IMMADCCLTPCOKH-XTONDMKQSA-N	-1	0	424.578	2.420	1	0	endogenous,in-man	HEAFRM
COc1cc(Cc2ccc3cc(OC)c(=O)[nH]c3c2OS(=O)(=O)[O-])ccc1O	ZINC000014693167	291206920	/nfs/dbraw/zinc/20/69/20/291206920.db2.gz	GAQLINTXWPLDAX-UHFFFAOYSA-N	-1	0	407.400	2.023	1	0	biogenic,in-vitro	HEAFRM
C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])c4scc5n4c3c2N(C)C5)CCN1C	ZINC000003782331	132268807	/nfs/dbraw/zinc/26/88/07/132268807.db2.gz	LYGJAQLWHYPFBZ-JTQLQIEISA-N	-1	0	416.478	2.442	1	0		HEAFRM
CN1CCN(c2nc3c(-c4ccc(F)cc4)cc(C(=O)[O-])c(=O)n3cc2F)CC1	ZINC000006480787	132311214	/nfs/dbraw/zinc/31/12/14/132311214.db2.gz	WJPGDZAPXIQBQZ-UHFFFAOYSA-N	-1	0	400.385	2.090	1	0		HEAFRM
O=C([O-])C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)C(=O)CF	ZINC000003994276	581096377	/nfs/dbraw/zinc/09/63/77/581096377.db2.gz	KDLZERMQDKGOFF-LPHOPBHVSA-N	-1	0	416.405	2.152	1	0		HEAFRM
COc1ccc2c(c1)[nH]c1c2CCN2C[C@H]3C[C@H](O)[C@H](OC)[C@@H](C(=O)[O-])[C@@H]3C[C@@H]12	ZINC000105106825	559162290	/nfs/dbraw/zinc/16/22/90/559162290.db2.gz	JVHNBFFHWQQPLL-CWEBIKQSSA-N	-1	0	400.475	2.192	3	0		HEAFRM
C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000118913622	571843643	/nfs/dbraw/zinc/84/36/43/571843643.db2.gz	IMMADCCLTPCOKH-MZQYPDRRSA-N	-1	0	424.578	2.420	1	0	endogenous,in-man	HEAFRM