smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCOc1ccc([C@@H]2c3c([n-][nH]c3=O)C[C@@](O)(OCC)[C@@H]2C(=O)OCC)cc1OC	ZINC000005543777	562944136	/nfs/dbraw/zinc/94/41/36/562944136.db2.gz	SNBPENMFILLKFM-ZWCUEREDSA-N	-1	1	432.473	2.281	1	30		IEEFMM
CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)N1CCOCC1)CC(C)(C)CC2	ZINC000028565541	563058028	/nfs/dbraw/zinc/05/80/28/563058028.db2.gz	NQESGWXXYKXKQW-UHFFFAOYSA-N	-1	1	445.563	2.343	1	30		IEEFMM
CCCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1NC	ZINC000028708605	563062250	/nfs/dbraw/zinc/06/22/50/563062250.db2.gz	AMISPFDDXDWRHH-GZPJKGAFSA-N	-1	1	431.468	2.149	1	30		IEEFMM
CCCCCCC[P@](=O)([O-])CNC(=O)[C@H](CC(C)C)NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	ZINC000044031826	563121554	/nfs/dbraw/zinc/12/15/54/563121554.db2.gz	RCCNZGOUINUSBH-CVEARBPZSA-N	-1	1	435.502	2.024	1	30		IEEFMM
Cc1ccccc1S(=O)(=O)[N-]C(=O)Nn1c2cc(Cl)c(Cl)cc2[nH]c(=O)c1=O	ZINC000026637434	563034264	/nfs/dbraw/zinc/03/42/64/563034264.db2.gz	CCNMSRGQHDZAMO-UHFFFAOYSA-N	-1	1	443.268	2.151	1	30		IEEFMM
Cc1ccccc1S(=O)(=O)N=C([O-])Nn1c(=O)c(=O)[nH]c2cc(Cl)c(Cl)cc21	ZINC000026637434	563034265	/nfs/dbraw/zinc/03/42/65/563034265.db2.gz	CCNMSRGQHDZAMO-UHFFFAOYSA-N	-1	1	443.268	2.151	1	30		IEEFMM
C=CCOc1ccc([C@@H]2c3c([n-][nH]c3=O)C[C@@](O)(OCC)[C@H]2C(=O)OCC)cc1OC	ZINC000005543779	562944122	/nfs/dbraw/zinc/94/41/22/562944122.db2.gz	SNBPENMFILLKFM-SFGWALBWSA-N	-1	1	432.473	2.281	1	30		IEEFMM
CCCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1NC	ZINC000028708603	563062290	/nfs/dbraw/zinc/06/22/90/563062290.db2.gz	AMISPFDDXDWRHH-XUANBZSPSA-N	-1	1	431.468	2.149	1	30		IEEFMM
COc1ccnc(NC([O-])=NS(=O)(=O)c2cc(NC(=O)C3CC3)ccc2Cl)n1	ZINC000073280320	563171839	/nfs/dbraw/zinc/17/18/39/563171839.db2.gz	GLQXIFKNHNUBNL-UHFFFAOYSA-N	-1	1	425.854	2.202	1	30		IEEFMM
COc1ccnc(NC(=O)[N-]S(=O)(=O)c2cc(NC(=O)C3CC3)ccc2Cl)n1	ZINC000073280320	563171840	/nfs/dbraw/zinc/17/18/40/563171840.db2.gz	GLQXIFKNHNUBNL-UHFFFAOYSA-N	-1	1	425.854	2.202	1	30		IEEFMM
Cc1cc(O)c2c([O-])c(CC3=C4C=C(C)OC=C4[C@H](O)[C@@](C)(O)C3=O)c(=O)c(C)c-2o1	ZINC000103237817	560052360	/nfs/dbraw/zinc/05/23/60/560052360.db2.gz	HCHRGLQLQWKNMJ-GOTSBHOMSA-N	-1	1	426.421	2.173	1	30	biogenic,in-vitro	IEEFMM
C#CCNCCS(=O)(=O)N(Cc1ccc(Br)cc1)[C@@H](CC(C)C)C(=O)[O-]	ZINC000061943371	563151029	/nfs/dbraw/zinc/15/10/29/563151029.db2.gz	HVAOUUILIGJUFQ-KRWDZBQOSA-N	-1	1	445.379	2.303	3	30		IEEFMM
N#Cc1c[n-]c(C(=O)Nc2ccc(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)n1	ZINC000053295907	563141856	/nfs/dbraw/zinc/14/18/56/563141856.db2.gz	RTFRCHRKGODPBC-UHFFFAOYSA-N	-1	1	426.502	2.012	1	30		IEEFMM
O=C1c2nc[n-]c2C(=O)C2=C1NCCC21C=C(Br)C(=O)C(Br)=C1	ZINC000001644216	562923648	/nfs/dbraw/zinc/92/36/48/562923648.db2.gz	XRCFQKKSALLZAF-UHFFFAOYSA-N	-1	1	439.063	2.163	1	30		IEEFMM
O=C1c2[n-]cnc2C(=O)C2=C1NCCC21C=C(Br)C(=O)C(Br)=C1	ZINC000001644216	562923650	/nfs/dbraw/zinc/92/36/50/562923650.db2.gz	XRCFQKKSALLZAF-UHFFFAOYSA-N	-1	1	439.063	2.163	1	30		IEEFMM
N[C@@H](CS)C(=O)Nc1ccc(NC(=O)CCCC(=O)[O-])c(C(=O)c2ccccc2)c1	ZINC000013863775	563013390	/nfs/dbraw/zinc/01/33/90/563013390.db2.gz	RXMIXLORYURKCC-INIZCTEOSA-N	-1	1	429.498	2.307	1	30		IEEFMM
Cc1ccc(S(=O)(=O)[N-]C(=O)Nn2c3cc(Cl)c(Cl)cc3[nH]c(=O)c2=O)cc1	ZINC000026641098	563034356	/nfs/dbraw/zinc/03/43/56/563034356.db2.gz	LIEOAMRCSJODKL-UHFFFAOYSA-N	-1	1	443.268	2.151	1	30		IEEFMM
Cc1ccc(S(=O)(=O)N=C([O-])Nn2c(=O)c(=O)[nH]c3cc(Cl)c(Cl)cc32)cc1	ZINC000026641098	563034357	/nfs/dbraw/zinc/03/43/57/563034357.db2.gz	LIEOAMRCSJODKL-UHFFFAOYSA-N	-1	1	443.268	2.151	1	30		IEEFMM
COc1ccnc(NC([O-])=NS(=O)(=O)c2cc(NC(=O)C(C)C)ccc2Cl)n1	ZINC000073280317	563171831	/nfs/dbraw/zinc/17/18/31/563171831.db2.gz	SVPDAEURKVJXAR-UHFFFAOYSA-N	-1	1	427.870	2.448	1	30		IEEFMM
COc1ccnc(NC(=O)[N-]S(=O)(=O)c2cc(NC(=O)C(C)C)ccc2Cl)n1	ZINC000073280317	563171832	/nfs/dbraw/zinc/17/18/32/563171832.db2.gz	SVPDAEURKVJXAR-UHFFFAOYSA-N	-1	1	427.870	2.448	1	30		IEEFMM
O=C(C[C@@H](CCCC1CCCCC1)c1nc(C[N-]S(=O)(=O)c2cn[nH]c2)no1)NO	ZINC000028701880	563061377	/nfs/dbraw/zinc/06/13/77/563061377.db2.gz	NEAIQDNHCTZACT-CQSZACIVSA-N	-1	1	440.526	2.001	1	30		IEEFMM
COc1cc(OC)nc(NC([O-])=NS(=O)(=O)c2sccc2COCC(F)F)n1	ZINC000034205874	563085726	/nfs/dbraw/zinc/08/57/26/563085726.db2.gz	JMQZHIQNCMWQSJ-UHFFFAOYSA-N	-1	1	438.434	2.052	1	30		IEEFMM
COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2sccc2COCC(F)F)n1	ZINC000034205874	563085727	/nfs/dbraw/zinc/08/57/27/563085727.db2.gz	JMQZHIQNCMWQSJ-UHFFFAOYSA-N	-1	1	438.434	2.052	1	30		IEEFMM
CCCCCCC[P@](=O)([O-])CNC(=O)[C@H](CC(C)C)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000044031824	563121558	/nfs/dbraw/zinc/12/15/58/563121558.db2.gz	RCCNZGOUINUSBH-HOTGVXAUSA-N	-1	1	435.502	2.024	1	30		IEEFMM