smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc([N+](=O)[O-])ccc4[O-])c3[O-])[nH]c2c1	ZINC000014956768	561747877	/nfs/dbraw/zinc/74/78/77/561747877.db2.gz	QULCDCSDZRDMGW-CYBMUJFWSA-N	-3	3	505.443	3.143	1	5		KGBFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc([N+](=O)[O-])ccc4[O-])c3[O-])nc2c1	ZINC000014956768	561747875	/nfs/dbraw/zinc/74/78/75/561747875.db2.gz	QULCDCSDZRDMGW-CYBMUJFWSA-N	-3	3	505.443	3.143	1	5		KGBFHL
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc([N+](=O)[O-])ccc4[O-])c3[O-])[nH]c2c1	ZINC000014956772	561747859	/nfs/dbraw/zinc/74/78/59/561747859.db2.gz	QULCDCSDZRDMGW-ZDUSSCGKSA-N	-3	3	505.443	3.143	1	5		KGBFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc([N+](=O)[O-])ccc4[O-])c3[O-])nc2c1	ZINC000014956772	561747857	/nfs/dbraw/zinc/74/78/57/561747857.db2.gz	QULCDCSDZRDMGW-ZDUSSCGKSA-N	-3	3	505.443	3.143	1	5		KGBFHL
CC(=O)OC[C@@H]1O[C@@H](O[C@H]2C[C@H](C(C)=O)Cc3c4oc5ccccc5c(=O)c4cc([O-])c32)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000026292894	561780908	/nfs/dbraw/zinc/78/09/08/561780908.db2.gz	LJRADNPKZRPGKM-CGUKDJLJSA-N	-2	3	707.607	3.059	1	5		KGBFHL
CC(=O)OC[C@@H]1O[C@H](O[C@H]2C[C@H](C(C)=O)Cc3c4oc5ccccc5c(=O)c4cc([O-])c32)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000026292905	561780899	/nfs/dbraw/zinc/78/08/99/561780899.db2.gz	LJRADNPKZRPGKM-CHBPNVMSSA-N	-2	3	707.607	3.059	1	5		KGBFHL
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc([O-])c2[C@@H](O[C@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1	ZINC000026377734	561782560	/nfs/dbraw/zinc/78/25/60/561782560.db2.gz	FMEMLEWRIBHCHL-LXBPNPSJSA-N	-2	3	549.498	3.404	1	5		KGBFHL
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc([O-])c2[C@@H](O[C@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1	ZINC000026377736	561782531	/nfs/dbraw/zinc/78/25/31/561782531.db2.gz	FMEMLEWRIBHCHL-SXILDFHYSA-N	-2	3	549.498	3.404	1	5		KGBFHL
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc([O-])c2[C@@H](O[C@@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1	ZINC000026377738	561782575	/nfs/dbraw/zinc/78/25/75/561782575.db2.gz	FMEMLEWRIBHCHL-AVXVNLQNSA-N	-2	3	549.498	3.404	1	5		KGBFHL
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc([O-])c2[C@@H](O[C@@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1	ZINC000026377740	561782588	/nfs/dbraw/zinc/78/25/88/561782588.db2.gz	FMEMLEWRIBHCHL-BXRDHMEBSA-N	-2	3	549.498	3.404	1	5		KGBFHL
COc1c(=O)c2c([O-])cc3c4c5c(cc(O)c6oc(C(=O)[O-])c(C[C@@H](C)O)c(c(c1C[C@H](C)O)c24)c65)OCO3	ZINC000049785378	562684027	/nfs/dbraw/zinc/68/40/27/562684027.db2.gz	DUOZCOVIKPXSFY-VHSXEESVSA-N	-2	3	536.489	3.384	1	5		KGBFHL
COc1c(=O)c2c([O-])cc3c4c5c(cc(O)c6oc(C(=O)[O-])c(C[C@@H](C)O)c(c(c1C[C@@H](C)O)c24)c65)OCO3	ZINC000049785379	562683991	/nfs/dbraw/zinc/68/39/91/562683991.db2.gz	DUOZCOVIKPXSFY-NXEZZACHSA-N	-2	3	536.489	3.384	1	5		KGBFHL
COc1c(=O)c2c([O-])cc3c4c5c(cc(O)c6oc(C(=O)[O-])c(C[C@H](C)O)c(c(c1C[C@H](C)O)c24)c65)OCO3	ZINC000049785380	562684002	/nfs/dbraw/zinc/68/40/02/562684002.db2.gz	DUOZCOVIKPXSFY-UWVGGRQHSA-N	-2	3	536.489	3.384	1	5		KGBFHL
COc1c(=O)c2c([O-])cc3c4c5c(cc(O)c6oc(C(=O)[O-])c(C[C@H](C)O)c(c(c1C[C@@H](C)O)c24)c65)OCO3	ZINC000049785381	562684007	/nfs/dbraw/zinc/68/40/07/562684007.db2.gz	DUOZCOVIKPXSFY-ZJUUUORDSA-N	-2	3	536.489	3.384	1	5		KGBFHL
CC(=O)OC[C@@H]1O[C@H](O[C@H]2C[C@H](C(C)=O)Cc3c4oc5ccccc5c(=O)c4cc([O-])c32)[C@@H]([N-]C(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000049816735	562686752	/nfs/dbraw/zinc/68/67/52/562686752.db2.gz	LJRADNPKZRPGKM-WJBVWTERSA-N	-2	3	707.607	3.059	1	5		KGBFHL
CC(=O)OC[C@@H]1O[C@@H](O[C@H]2C[C@H](C(C)=O)Cc3c4oc5ccccc5c(=O)c4cc([O-])c32)[C@@H]([N-]C(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000049816736	562686793	/nfs/dbraw/zinc/68/67/93/562686793.db2.gz	LJRADNPKZRPGKM-CLHYAQTNSA-N	-2	3	707.607	3.059	1	5		KGBFHL
COc1c([O-])c2c(=O)cc3c4c5c(cc(=O)c6c([O-])c(OC)c(C[C@@H](C)OC(C)=O)c(c(c1C[C@@H](C)O)c24)c65)OCO3	ZINC000084759436	562752929	/nfs/dbraw/zinc/75/29/29/562752929.db2.gz	KGRDKNXMYLHGRI-VXGBXAGGSA-N	-2	3	576.554	3.470	1	5		KGBFHL
COc1c([O-])c2c(=O)cc3c4c5c(cc([O-])c6c(=O)c(OC)c(C[C@@H](C)OC(C)=O)c(c(c1C[C@@H](C)O)c24)c65)OCO3	ZINC000084759436	562752928	/nfs/dbraw/zinc/75/29/28/562752928.db2.gz	KGRDKNXMYLHGRI-VXGBXAGGSA-N	-2	3	576.554	3.470	1	5		KGBFHL
COc1c([O-])c2c(=O)cc3c4c5c(cc([O-])c6c(=O)c(OC)c(C[C@@H](C)O)c(c(c1C[C@@H](C)OC(C)=O)c24)c65)OCO3	ZINC000084759436	562752927	/nfs/dbraw/zinc/75/29/27/562752927.db2.gz	KGRDKNXMYLHGRI-VXGBXAGGSA-N	-2	3	576.554	3.470	1	5		KGBFHL
COc1c(=O)c2c([O-])cc3c4c5c(cc([O-])c6c(=O)c(OC)c(C[C@@H](C)OC(C)=O)c(c(c1C[C@@H](C)O)c24)c65)OCO3	ZINC000084759436	562752926	/nfs/dbraw/zinc/75/29/26/562752926.db2.gz	KGRDKNXMYLHGRI-VXGBXAGGSA-N	-2	3	576.554	3.470	1	5		KGBFHL
O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)cc1)c1cn(CCO)c2c(cc([O-])c3ncccc32)c1=O	ZINC000103289416	562823994	/nfs/dbraw/zinc/82/39/94/562823994.db2.gz	UEYRATVYVSSBFL-UHFFFAOYSA-N	-2	3	575.559	3.209	1	5		KGBFHL
O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1cn(CCO)c2c(cc([O-])c3ncccc32)c1=O	ZINC000103290567	562824165	/nfs/dbraw/zinc/82/41/65/562824165.db2.gz	YXCXCOCMDOXBCK-UHFFFAOYSA-N	-2	3	530.562	3.301	1	5		KGBFHL
COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cn(CCO)c3c4cccnc4c([O-])cc3c2=O)cc1	ZINC000103290610	562824168	/nfs/dbraw/zinc/82/41/68/562824168.db2.gz	UHCLSYGOTIEARM-UHFFFAOYSA-N	-2	3	560.588	3.309	1	5		KGBFHL
COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cn(CCO)c4c5cccnc5c([O-])cc4c3=O)cc2)cc1	ZINC000103290612	562824161	/nfs/dbraw/zinc/82/41/61/562824161.db2.gz	NKONQHNIKPUGEO-UHFFFAOYSA-N	-2	3	560.588	3.309	1	5		KGBFHL
O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1)c1cn(CCO)c2c(cc([O-])c3ncccc32)c1=O	ZINC000103290616	562824146	/nfs/dbraw/zinc/82/41/46/562824146.db2.gz	SKHWOLJTOONZOQ-UHFFFAOYSA-N	-2	3	575.559	3.209	1	5		KGBFHL