smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(C[C@@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)N1CCN(c2ncccn2)CC1	ZINC000002966965	132260868	/nfs/dbraw/zinc/26/08/68/132260868.db2.gz	ASIBVVWBTILEPV-HNNXBMFYSA-N	-1	0	421.486	0.883	10	0		HCAERM
O=C(C[C@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)N1CCN(c2ncccn2)CC1	ZINC000002966967	132260846	/nfs/dbraw/zinc/26/08/46/132260846.db2.gz	ASIBVVWBTILEPV-OAHLLOKOSA-N	-1	0	421.486	0.883	10	0		HCAERM
O=C([O-])c1nn(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c(=O)c2ccccc21	ZINC000003233969	568865099	/nfs/dbraw/zinc/86/50/99/568865099.db2.gz	MHQGTEJNRVVVAI-UHFFFAOYSA-N	-1	0	410.386	0.672	10	0		HCAERM
COc1cc(SC)ccc1C(=O)N[C@H]1CCN2C(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H]2C1	ZINC000003841212	291179054	/nfs/dbraw/zinc/17/90/54/291179054.db2.gz	PHGFINIBRRJUJV-GDLCADMTSA-N	-1	0	421.475	0.480	10	0	biogenic	HCAERM
COc1cccc(-c2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)CCC(=O)[O-])c1	ZINC000005397431	291180054	/nfs/dbraw/zinc/18/00/54/291180054.db2.gz	PZDXVVADIOOPMS-WRFANHODSA-N	-1	0	403.395	0.037	10	0	biogenic	HCAERM
COC(=O)c1ccc(OC[C@H](O)CNS(=O)(=O)c2ccccc2C(=O)[O-])cc1	ZINC000006179964	569019970	/nfs/dbraw/zinc/01/99/70/569019970.db2.gz	ARFMWQHXIYOTED-CYBMUJFWSA-N	-1	0	409.416	0.890	10	0		HCAERM
COC(=O)c1ccc(OC[C@@H](O)CNS(=O)(=O)c2ccccc2C(=O)[O-])cc1	ZINC000006179972	569019987	/nfs/dbraw/zinc/01/99/87/569019987.db2.gz	ARFMWQHXIYOTED-ZDUSSCGKSA-N	-1	0	409.416	0.890	10	0		HCAERM
NC(=O)Cn1c(Cn2nc(C(=O)[O-])c3ccccc3c2=O)nc2ccccc2c1=O	ZINC000010483988	571303780	/nfs/dbraw/zinc/30/37/80/571303780.db2.gz	LSCPWRVGAJZXHL-UHFFFAOYSA-N	-1	0	405.370	0.338	10	0		HCAERM
O=C([O-])[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H](c2ccc(O)cc2)C3)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000022058370	558460325	/nfs/dbraw/zinc/46/03/25/558460325.db2.gz	XDPLKWRSVXUQBN-LVEHSUOCSA-N	-1	0	418.398	0.382	10	0	endogenous,in-man	HCAERM
O=C([O-])[C@H]1O[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000022066307	558461096	/nfs/dbraw/zinc/46/10/96/558461096.db2.gz	QWSAYEBSTMCFKY-BMPGWQKJSA-N	-1	0	404.371	0.539	10	0	endogenous,in-man	HCAERM
Cc1nn(CC(=O)NC(C)(C)C)c(C)c1S(=O)(=O)N1CCC(C(=O)[O-])CC1	ZINC000032917940	527702139	/nfs/dbraw/zinc/70/21/39/527702139.db2.gz	VUTAGZPMPIWFPF-UHFFFAOYSA-N	-1	0	400.501	0.900	10	0		HCAERM
Cc1nn(CC(=O)NC(C)(C)C)c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)[O-])C1	ZINC000032917956	527701860	/nfs/dbraw/zinc/70/18/60/527701860.db2.gz	YOUSYHOHTSCCTF-CYBMUJFWSA-N	-1	0	400.501	0.900	10	0		HCAERM
Cc1nn(CC(=O)NC(C)(C)C)c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)[O-])C1	ZINC000032917958	527702124	/nfs/dbraw/zinc/70/21/24/527702124.db2.gz	YOUSYHOHTSCCTF-ZDUSSCGKSA-N	-1	0	400.501	0.900	10	0		HCAERM
CCC(=O)Nc1cc(C(=O)[O-])ccc1N1CCN(CC(=O)N2CCOCC2)CC1	ZINC000032947056	521194979	/nfs/dbraw/zinc/19/49/79/521194979.db2.gz	KBYVMVWEIDMYOM-UHFFFAOYSA-N	-1	0	404.467	0.714	10	0		HCAERM
O=C([O-])[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H](c2ccc(O)cc2)C3)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000044020167	526336769	/nfs/dbraw/zinc/33/67/69/526336769.db2.gz	XDPLKWRSVXUQBN-QMOXGOJMSA-N	-1	0	418.398	0.382	10	0	in-vitro	HCAERM
COc1ccc2cc([C@@H](C)C(=O)O[C@H]3O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]3O)ccc2c1	ZINC000044021625	525635626	/nfs/dbraw/zinc/63/56/26/525635626.db2.gz	XRHIELLXTVJOKM-ZMVLVURVSA-N	-1	0	406.387	0.387	10	0	in-vitro	HCAERM
COc1ccc2cc([C@H](C)C(=O)O[C@H]3O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]3O)ccc2c1	ZINC000044021631	525639900	/nfs/dbraw/zinc/63/99/00/525639900.db2.gz	XRHIELLXTVJOKM-NZYUWASCSA-N	-1	0	406.387	0.387	10	0	in-vitro	HCAERM
O=C([O-])[C@@H]1O[C@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000044028822	526293551	/nfs/dbraw/zinc/29/35/51/526293551.db2.gz	CDEBVTGYVFHDMA-YPOLYKKPSA-N	-1	0	404.371	0.539	10	0	in-vitro	HCAERM
O=C([O-])[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000065748611	291184546	/nfs/dbraw/zinc/18/45/46/291184546.db2.gz	QWSAYEBSTMCFKY-VZNLOQTISA-N	-1	0	404.371	0.539	10	0	biogenic,in-vitro	HCAERM
O=C([O-])[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000065748615	291184548	/nfs/dbraw/zinc/18/45/48/291184548.db2.gz	QWSAYEBSTMCFKY-AXDMLDLVSA-N	-1	0	404.371	0.539	10	0	biogenic,in-vitro	HCAERM
O=C([O-])[C@H]1O[C@@H](Oc2ccc(/C=C\c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077312860	559001070	/nfs/dbraw/zinc/00/10/70/559001070.db2.gz	CDEBVTGYVFHDMA-BMPGWQKJSA-N	-1	0	404.371	0.539	10	0	endogenous,in-man	HCAERM
C[C@@H](c1cc2ccccc2s1)N(O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C(N)=O	ZINC000077320103	558863209	/nfs/dbraw/zinc/86/32/09/558863209.db2.gz	CYYKQHWQVGZJRJ-CDXDWDJHSA-N	-1	0	412.420	0.581	10	0	world	HCAERM
C[C@H](c1cc2ccccc2s1)N(O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C(N)=O	ZINC000077320107	558863287	/nfs/dbraw/zinc/86/32/87/558863287.db2.gz	CYYKQHWQVGZJRJ-ZQOCHAARSA-N	-1	0	412.420	0.581	10	0	world	HCAERM
COc1ccc2cc([C@@H](C)C(=O)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)ccc2c1	ZINC000095921473	559089025	/nfs/dbraw/zinc/08/90/25/559089025.db2.gz	XRHIELLXTVJOKM-HBDUBGCQSA-N	-1	0	406.387	0.387	10	0		HCAERM
O=C([O-])CCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	ZINC000096034821	559089855	/nfs/dbraw/zinc/08/98/55/559089855.db2.gz	SDOAIZRTYJIBBG-WWGRRREGSA-N	-1	0	403.501	0.336	10	0		HCAERM
O=C([O-])CCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	ZINC000096034822	559089884	/nfs/dbraw/zinc/08/98/84/559089884.db2.gz	SDOAIZRTYJIBBG-DVOMOZLQSA-N	-1	0	403.501	0.336	10	0		HCAERM
O=C([O-])CCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21	ZINC000096034823	559089894	/nfs/dbraw/zinc/08/98/94/559089894.db2.gz	SDOAIZRTYJIBBG-HEHGZKQESA-N	-1	0	403.501	0.336	10	0		HCAERM
O=C([O-])CCOCCOCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21	ZINC000216510536	568465766	/nfs/dbraw/zinc/46/57/66/568465766.db2.gz	SDOAIZRTYJIBBG-WOSRLPQWSA-N	-1	0	403.501	0.336	10	0		HCAERM
O=C([O-])CCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12	ZINC000216510579	568465809	/nfs/dbraw/zinc/46/58/09/568465809.db2.gz	SDOAIZRTYJIBBG-XJKCOSOUSA-N	-1	0	403.501	0.336	10	0		HCAERM
COC(=O)c1cn(-c2ccc(C(=O)NCC(=O)[O-])c(Cl)c2)cc2c(=O)[nH]nc1-2	ZINC000253413710	569389023	/nfs/dbraw/zinc/38/90/23/569389023.db2.gz	VNBADIJRSIDVCT-UHFFFAOYSA-N	-1	0	404.766	0.920	10	0		HCAERM