smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(-c2cc(=O)c3c([O-])cc([O-])c(OC)c3o2)cc1OC	ZINC000014645293	290982233	/nfs/dbraw/zinc/98/22/33/290982233.db2.gz	YSSFBMRXSHCURK-UHFFFAOYSA-N	-2	3	344.319	2.897	1	0	biogenic,in-vitro	EFAFHL
COc1ccc(Oc2cc(=O)c3c([O-])c(OC)c([O-])cc3o2)cc1O	ZINC000014811473	290982461	/nfs/dbraw/zinc/98/24/61/290982461.db2.gz	MEVADFZPXVBPPE-UHFFFAOYSA-N	-2	3	346.291	2.719	1	0	biogenic,in-vitro	EFAFHL
COc1cc([O-])c(Oc2cc(C)cc(O)c2C(=O)[O-])c(C(=O)[O-])c1	ZINC000014618670	201057138	/nfs/dbraw/zinc/05/71/38/201057138.db2.gz	BMKJMWKTRHWAPN-UHFFFAOYSA-N	-3	3	334.280	2.604	1	0		EFAFHL
COc1ccc(-c2oc3cc([O-])c(OC)c([O-])c3c(=O)c2O)cc1	ZINC000006411538	560205706	/nfs/dbraw/zinc/20/57/06/560205706.db2.gz	MSLBFGWANLXSOK-UHFFFAOYSA-N	-2	3	330.292	2.594	1	0	biogenic,in-vitro	EFAFHL
CCc1c(C)c2c(c(O)c1C/C=C(\C)CP(=O)([O-])[O-])C(=O)OC2	ZINC000036338575	213086288	/nfs/dbraw/zinc/08/62/88/213086288.db2.gz	IIXMTUOKDXAXGR-WEVVVXLNSA-N	-2	3	340.312	2.600	1	0		EFAFHL
CO[C@H]1Oc2cc(O)ccc2-c2c(=O)c3c([O-])c(C)c([O-])cc3oc21	ZINC000013378580	560215751	/nfs/dbraw/zinc/21/57/51/560215751.db2.gz	ZESAOJOQKPXOPG-SFHVURJKSA-N	-2	3	342.303	2.923	1	0	biogenic,in-vitro	EFAFHL
COC(=O)c1ccc(-c2ccc(C=C3SC(=O)[N-]C3=O)o2)c([O-])c1	ZINC000035858103	213050025	/nfs/dbraw/zinc/05/00/25/213050025.db2.gz	HWGAIJRGZSBQBB-QPEQYQDCSA-N	-2	3	345.332	2.763	1	0		EFAFHL
COc1c(=O)cc2oc(-c3ccccc3[O-])c(OC)c([O-])c-2c1[O-]	ZINC000014644232	560223643	/nfs/dbraw/zinc/22/36/43/560223643.db2.gz	NLDPWJSLFBTCRQ-UHFFFAOYSA-N	-3	3	330.292	2.594	1	0	biogenic,in-vitro	EFAFHL
COc1c([O-])cc2oc3c(c(=O)c2c1OC)OCc1cccc([O-])c1-3	ZINC000014725555	560225132	/nfs/dbraw/zinc/22/51/32/560225132.db2.gz	HGMYEZICBOKCLR-UHFFFAOYSA-N	-2	3	342.303	2.781	1	0	biogenic,in-vitro	EFAFHL
COc1cc(-c2oc3cc([O-])ccc3c(=O)c2O)cc(OC)c1[O-]	ZINC000014644461	560223671	/nfs/dbraw/zinc/22/36/71/560223671.db2.gz	HORABUFWIBXDQQ-UHFFFAOYSA-N	-2	3	330.292	2.594	1	0	biogenic,in-vitro	EFAFHL
COc1cc(-c2coc3cc([O-])cc([O-])c3c2=O)c(OC)cc1O	ZINC000014645898	560223786	/nfs/dbraw/zinc/22/37/86/560223786.db2.gz	GQGAUUMVOCWEFW-UHFFFAOYSA-N	-2	3	330.292	2.594	1	0	biogenic,in-vitro	EFAFHL
COc1c([O-])c(OC)c2oc(-c3ccc([O-])cc3)cc(=O)c2c1OC	ZINC000095099453	560062339	/nfs/dbraw/zinc/06/23/39/560062339.db2.gz	NHZSAXLFDHXJQP-UHFFFAOYSA-N	-2	3	344.319	2.897	1	0	biogenic,in-vitro	EFAFHL
O=C(CSc1nc2ccccc2[nH]1)Nc1cc(C(=O)[O-])ccc1[O-]	ZINC000103181453	219266800	/nfs/dbraw/zinc/26/68/00/219266800.db2.gz	CEPACDWJYFCSQA-UHFFFAOYSA-N	-2	3	343.364	2.698	1	0		EFAFHL
COc1cc(OC)c(-c2coc3cc([O-])cc([O-])c3c2=O)cc1O	ZINC000095099088	218280921	/nfs/dbraw/zinc/28/09/21/218280921.db2.gz	RFZUQQJZFOHGNF-UHFFFAOYSA-N	-2	3	330.292	2.594	1	0	biogenic,in-vitro	EFAFHL
COc1cc2oc(-c3ccccc3[O-])c(OC)c(=O)c2c([O-])c1OC	ZINC000014644235	560223586	/nfs/dbraw/zinc/22/35/86/560223586.db2.gz	CYIGDLOKZNAESA-UHFFFAOYSA-N	-2	3	344.319	2.897	1	0	biogenic,in-vitro	EFAFHL
COc1cc2oc(-c3ccccc3[O-])c(OC)c([O-])c-2c(=O)c1OC	ZINC000014644235	560223588	/nfs/dbraw/zinc/22/35/88/560223588.db2.gz	CYIGDLOKZNAESA-UHFFFAOYSA-N	-2	3	344.319	2.897	1	0	biogenic,in-vitro	EFAFHL
COc1cc(=O)c2c([O-])c([O-])c(-c3ccc(OC)c(OC)c3)oc-2c1	ZINC000012153750	211309520	/nfs/dbraw/zinc/30/95/20/211309520.db2.gz	OEEUHNAUMMATJT-UHFFFAOYSA-N	-2	3	344.319	2.897	1	0	biogenic,in-vitro	EFAFHL
COc1cc(=O)c2c([O-])c([O-])c(-c3cccc(O)c3OC)oc-2c1	ZINC000014644144	560223596	/nfs/dbraw/zinc/22/35/96/560223596.db2.gz	NFQZMQAILPAEBD-UHFFFAOYSA-N	-2	3	330.292	2.594	1	0	biogenic,in-vitro	EFAFHL
COc1cc(-c2coc3cc([O-])cc([O-])c3c2=O)cc(OC)c1O	ZINC000014645963	560223811	/nfs/dbraw/zinc/22/38/11/560223811.db2.gz	IDDMFNIRSJVBHE-UHFFFAOYSA-N	-2	3	330.292	2.594	1	0	biogenic,in-vitro	EFAFHL
CCCCCC[C@@H](CCCC)C(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000005973105	581096914	/nfs/dbraw/zinc/09/69/14/581096914.db2.gz	WVPPATHVDSBURI-LLVKDONJSA-N	-4	3	346.297	2.765	1	0		EFAFHL
O=S1(=O)[N-]C(=NC2(C(F)(F)F)CC2)[N-]c2cc(Cl)sc21	ZINC000035942034	213053413	/nfs/dbraw/zinc/05/34/13/213053413.db2.gz	PWZNBODXISXXAG-UHFFFAOYSA-N	-2	3	345.755	2.556	1	0		EFAFHL
CC(=O)N(CCCP(=O)([O-])[O-])OCc1ccc(C(C)C)cc1	ZINC000103301482	219287439	/nfs/dbraw/zinc/28/74/39/219287439.db2.gz	ZPDRUNIBTGGKPU-UHFFFAOYSA-N	-2	3	329.333	2.658	1	0		EFAFHL
COc1ccc(-c2coc3c(OC)c([O-])cc([O-])c3c2=O)cc1OC	ZINC000014646126	560223769	/nfs/dbraw/zinc/22/37/69/560223769.db2.gz	ZSTDUKYETPSCHO-UHFFFAOYSA-N	-2	3	344.319	2.897	1	0	biogenic,in-vitro	EFAFHL
CCCCCC[C@H](CCCC)C(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000005973139	581096833	/nfs/dbraw/zinc/09/68/33/581096833.db2.gz	WVPPATHVDSBURI-NSHDSACASA-N	-4	3	346.297	2.765	1	0		EFAFHL
Cn1c(CNc2ccc(-c3n[n-]c(=S)n3C)cc2)n[n-]c1=S	ZINC000003597230	210062022	/nfs/dbraw/zinc/06/20/22/210062022.db2.gz	FHEABCIDSRLATM-UHFFFAOYSA-N	-2	3	333.446	2.548	1	0		EFAFHL
COc1cc(Oc2cc(=O)c3c([O-])c(OC)c([O-])cc3o2)ccc1O	ZINC000014811475	560226372	/nfs/dbraw/zinc/22/63/72/560226372.db2.gz	BQFFZXPBCQFCIT-UHFFFAOYSA-N	-2	3	346.291	2.719	1	0	biogenic,in-vitro	EFAFHL
CN(Cc1ccc2nc(N)[n-]c(=S)c2c1)c1ccc(C(=O)[O-])cc1	ZINC000169333777	529992088	/nfs/dbraw/zinc/99/20/88/529992088.db2.gz	VYTXMGRQBPMQBO-UHFFFAOYSA-N	-2	3	340.408	2.835	1	0		EFAFHL
Cc1c(=O)cc2occ(Cc3ccc4c(c3O)OCO4)c([O-])c-2c1[O-]	ZINC000013335376	290984742	/nfs/dbraw/zinc/98/47/42/290984742.db2.gz	KDPDKVVLTWLONU-UHFFFAOYSA-N	-2	3	342.303	2.538	1	0	biogenic,in-vitro	EFAFHL
COc1cc2c(cc1OC)-c1c(=O)c3c([O-])cc([O-])cc3oc1CO2	ZINC000006735969	560206339	/nfs/dbraw/zinc/20/63/39/560206339.db2.gz	OYRKSWWBFPVHGY-UHFFFAOYSA-N	-2	3	342.303	2.781	3	0	in-vitro	EFAFHL
Cc1nc(-n2[n-]c3c(c2=O)CCCC3)[n-]c(=O)c1Cc1ccccc1	ZINC000101749476	219161260	/nfs/dbraw/zinc/16/12/60/219161260.db2.gz	YBWRECZKQSFDCZ-UHFFFAOYSA-N	-2	3	336.395	2.852	1	0		EFAFHL