smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[O-]c1ccc(Br)cc1CN1CCN(c2ncnc3ccccc32)CC1	ZINC000095598170	136182560	/nfs/dbraw/zinc/18/25/60/136182560.db2.gz	CFQPJLMTWSKIRI-UHFFFAOYSA-N	-1	3	399.292	3.420	1	10		GGCFHM
[O-]c1ccc([C@@H]2C[NH2+]CCc3c(Cl)c([O-])c(O)cc32)cc1Br	ZINC000027107177	207322011	/nfs/dbraw/zinc/32/20/11/207322011.db2.gz	RIOGXIDBSNULHA-NSHDSACASA-N	-1	3	384.657	3.497	1	10		GGCFHM
CN(C)CCNc1ccc(Cl)c2c1C(=O)c1c([O-])ccc(Cl)c1C2=O	ZINC000029406096	210546060	/nfs/dbraw/zinc/54/60/60/210546060.db2.gz	RCRAWLNFISUQAF-UHFFFAOYSA-N	-1	3	379.243	3.448	1	10		GGCFHM
CN1CCN(c2cccc([N-]S(=O)(=O)c3ccc4ccccc4c3)c2)CC1	ZINC000058590812	136155534	/nfs/dbraw/zinc/15/55/34/136155534.db2.gz	VAEXXTRBLCNPTN-UHFFFAOYSA-N	-1	3	381.501	3.392	1	10		GGCFHM
O=c1c(O)ccc2oc(CNCc3ccccc3Br)cc([O-])c1-2	ZINC000071333495	222183003	/nfs/dbraw/zinc/18/30/03/222183003.db2.gz	FSUAJKYDTKUAIF-UHFFFAOYSA-N	-1	3	376.206	3.257	1	10		GGCFHM
O=c1cc(CNCc2ccccc2Br)oc2ccc(O)c([O-])c12	ZINC000071333495	222183007	/nfs/dbraw/zinc/18/30/07/222183007.db2.gz	FSUAJKYDTKUAIF-UHFFFAOYSA-N	-1	3	376.206	3.257	1	10		GGCFHM
O=C(c1nc2cc([O-])c(O)cc2[nH]1)N1CCC(Oc2ccc(Cl)cc2)CC1	ZINC000036294488	205010851	/nfs/dbraw/zinc/01/08/51/205010851.db2.gz	GCTZJYDGWSFXMI-UHFFFAOYSA-N	-1	3	387.823	3.311	1	10		GGCFHM
O=C(c1nc2cc(O)c([O-])cc2[nH]1)N1CCC(Oc2ccc(Cl)cc2)CC1	ZINC000036294488	205010854	/nfs/dbraw/zinc/01/08/54/205010854.db2.gz	GCTZJYDGWSFXMI-UHFFFAOYSA-N	-1	3	387.823	3.311	1	10		GGCFHM
Oc1ccc(-n2c(Cc3nnn[n-]3)ccc2-c2ccc(-n3ccnc3)cc2)cc1	ZINC000068201309	205271471	/nfs/dbraw/zinc/27/14/71/205271471.db2.gz	RVXVILFRTKQJRY-UHFFFAOYSA-N	-1	3	383.415	3.140	1	10		GGCFHM
Oc1ccc(-n2c(Cc3nn[n-]n3)ccc2-c2ccc(-n3ccnc3)cc2)cc1	ZINC000068201309	205271476	/nfs/dbraw/zinc/27/14/76/205271476.db2.gz	RVXVILFRTKQJRY-UHFFFAOYSA-N	-1	3	383.415	3.140	1	10		GGCFHM
Oc1ccc(-n2c(CCc3nnn[n-]3)ccc2-c2ccc(-n3ccnc3)cc2)cc1	ZINC000068201299	205271710	/nfs/dbraw/zinc/27/17/10/205271710.db2.gz	HKRGIGIXHDPRJV-UHFFFAOYSA-N	-1	3	397.442	3.334	1	10		GGCFHM
Oc1ccc(-n2c(CCc3nn[n-]n3)ccc2-c2ccc(-n3ccnc3)cc2)cc1	ZINC000068201299	205271715	/nfs/dbraw/zinc/27/17/15/205271715.db2.gz	HKRGIGIXHDPRJV-UHFFFAOYSA-N	-1	3	397.442	3.334	1	10		GGCFHM
O=[N+]([O-])c1cc(CN2CCN(c3ccc(F)cc3)CC2)c([O-])c2ncccc12	ZINC000084603592	136174977	/nfs/dbraw/zinc/17/49/77/136174977.db2.gz	PXRPVILOLZPQLK-UHFFFAOYSA-N	-1	3	382.395	3.310	1	10		GGCFHM
O=C(C(=C([O-])c1ccccc1)C1(O)C(=O)c2ccccc2C1=O)c1ccccc1	ZINC000018086923	207092758	/nfs/dbraw/zinc/09/27/58/207092758.db2.gz	XKDMAXQFOGQBEO-UHFFFAOYSA-N	-1	3	384.387	3.179	1	10		GGCFHM
COC(=O)[C@@H]1C[C@H]2c3c4ccccc4[nH]c3C[C@@H](C1=O)N2Cc1ccccc1[O-]	ZINC000071329124	207939335	/nfs/dbraw/zinc/93/93/35/207939335.db2.gz	FMBXXQLSMYIJSI-MNEFBYGVSA-N	-1	3	390.439	3.104	1	10		GGCFHM
CC(C)c1cc(C(=O)N2Cc3ccc(N4CCN(C)CC4)cc3C2)c([O-])cc1O	ZINC000058574727	535359589	/nfs/dbraw/zinc/35/95/89/535359589.db2.gz	YYVAXCVMFDJHBF-UHFFFAOYSA-N	-1	3	395.503	3.129	1	10		GGCFHM
O=Cc1ccc([O-])c(C[NH+]2CCN(c3ccnc4cc(Cl)ccc43)CC2)c1[O-]	ZINC000014980186	210137771	/nfs/dbraw/zinc/13/77/71/210137771.db2.gz	IGMXJWGYCYRLJZ-UHFFFAOYSA-N	-1	3	397.862	3.434	1	10		GGCFHM
O=c1cc(CNCc2ccc(Br)cc2)oc2ccc(O)c([O-])c12	ZINC000071331822	211047437	/nfs/dbraw/zinc/04/74/37/211047437.db2.gz	VCYGXQJJERLNSC-UHFFFAOYSA-N	-1	3	376.206	3.257	1	10		GGCFHM
O=c1c(O)ccc2oc(CNCc3ccc(Br)cc3)cc([O-])c1-2	ZINC000071331822	211047443	/nfs/dbraw/zinc/04/74/43/211047443.db2.gz	VCYGXQJJERLNSC-UHFFFAOYSA-N	-1	3	376.206	3.257	1	10		GGCFHM
O=c1c(O)ccc2oc(CNCc3cccc(Br)c3)cc([O-])c1-2	ZINC000071341369	222183394	/nfs/dbraw/zinc/18/33/94/222183394.db2.gz	WLWBQGOWQILXDT-UHFFFAOYSA-N	-1	3	376.206	3.257	1	10		GGCFHM
O=c1cc(CNCc2cccc(Br)c2)oc2ccc(O)c([O-])c12	ZINC000071341369	222183397	/nfs/dbraw/zinc/18/33/97/222183397.db2.gz	WLWBQGOWQILXDT-UHFFFAOYSA-N	-1	3	376.206	3.257	1	10		GGCFHM