smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc(/C=N\c2ccccc2[O-])c1OCc1ccc(C(=O)[O-])cc1	ZINC000409186476	533391363	/nfs/dbraw/zinc/39/13/63/533391363.db2.gz	CMCYPRZVLGGKPS-QRVIBDJDSA-N	-2	3	377.396	4.429	40	30		GIEBHL
N=C1SC(=Cc2cc(Br)ccc2[O-])C([O-])=C1c1nccs1	ZINC000136311764	570495922	/nfs/dbraw/zinc/49/59/22/570495922.db2.gz	WOWLWWZFGIYJBK-MPFDYLAPSA-N	-2	3	381.276	4.029	40	30		GIEBHL
COc1cccc(/C=N/c2ccc([O-])cc2)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409188465	533389564	/nfs/dbraw/zinc/38/95/64/533389564.db2.gz	ZKOQPWQCRGFYGJ-YDZHTSKRSA-N	-2	3	377.396	4.429	40	30		GIEBHL
COc1ccc(-c2n[n-]c(=S)n2N=Cc2c([O-])ccc3ccccc32)cc1	ZINC000055389462	523177744	/nfs/dbraw/zinc/17/77/44/523177744.db2.gz	SRZVXUIGGSFIPX-MTJSOVHGSA-N	-2	3	376.441	4.357	40	30		GIEBHL
COc1cc(/C=N/c2ccc([O-])cc2)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000059249526	570652607	/nfs/dbraw/zinc/65/26/07/570652607.db2.gz	ZCGPZBDNVHFBLP-YDZHTSKRSA-N	-2	3	377.396	4.429	40	30		GIEBHL
CCCc1nc(SC(=Cc2ccc(-c3ccccc3C#N)o2)C(=O)[O-])n[n-]1	ZINC000213383911	570923901	/nfs/dbraw/zinc/92/39/01/570923901.db2.gz	ZOEQPCLCKCJOPQ-YBEGLDIGSA-N	-2	3	380.429	4.107	40	30		GIEBHL
N=C1SC(=Cc2ccc([O-])c(Br)c2)C([O-])=C1c1nccs1	ZINC000137608662	571048710	/nfs/dbraw/zinc/04/87/10/571048710.db2.gz	MPIVTHIJCGLKFG-MPFDYLAPSA-N	-2	3	381.276	4.029	40	30		GIEBHL
Cc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccc([O-])c(Br)c1	ZINC000021188732	818663409	/nfs/dbraw/zinc/66/34/09/818663409.db2.gz	LLIKPWLVVVRQBE-GIJQJNRQSA-N	-2	3	389.278	4.266	40	30		GIEBHL
CCN(CC)c1ccc(/C=N\c2ccc3c([O-])cc(S(=O)(=O)[O-])cc3c2)cc1	ZINC000104353770	570301986	/nfs/dbraw/zinc/30/19/86/570301986.db2.gz	LSLDWGDPIWFLRH-HMAPJEAMSA-N	-2	3	398.484	4.389	40	30		GIEBHL
COc1c(Cc2cccc(O)c2[O-])c(O)cc([O-])c1C(=O)/C=C/c1ccccc1	ZINC000031167284	820757807	/nfs/dbraw/zinc/75/78/07/820757807.db2.gz	NXSCEUJCYRKPSK-ZHACJKMWSA-N	-2	3	392.407	4.005	40	30	biogenic,in-vitro	GIEBHL
CCc1ccc(S(=O)(=O)[N-]c2ccccc2/C(=N/[O-])c2ccccc2)cc1	ZINC000005260033	570432715	/nfs/dbraw/zinc/43/27/15/570432715.db2.gz	KHQJBYQLYCBEHS-QURGRASLSA-N	-2	3	380.469	4.276	40	30		GIEBHL
N=C1SC(=Cc2ccc([O-])c(Br)c2)C([O-])=C1c1nccs1	ZINC000108922674	570769658	/nfs/dbraw/zinc/76/96/58/570769658.db2.gz	MPIVTHIJCGLKFG-JHLMFHBZSA-N	-2	3	381.276	4.029	40	30		GIEBHL
CCN(CC)c1ccc(/C=N/c2ccc3c([O-])cc(S(=O)(=O)[O-])cc3c2)cc1	ZINC000001669819	209335641	/nfs/dbraw/zinc/33/56/41/209335641.db2.gz	LSLDWGDPIWFLRH-HYARGMPZSA-N	-2	3	398.484	4.389	40	30		GIEBHL
Cc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2[O-])cc1	ZINC000051331127	570668670	/nfs/dbraw/zinc/66/86/70/570668670.db2.gz	SASLVJQXVYKIMV-NVMNQCDNSA-N	-2	3	389.278	4.266	40	30		GIEBHL
COc1cc(/C=N\c2ccccc2[O-])ccc1OCc1cccc(C(=O)[O-])c1	ZINC000408819680	533484482	/nfs/dbraw/zinc/48/44/82/533484482.db2.gz	RDPUWGHXUFIVGO-QRVIBDJDSA-N	-2	3	377.396	4.429	40	30		GIEBHL
COc1cc(/C=N\c2ccccc2[O-])ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408965019	533483944	/nfs/dbraw/zinc/48/39/44/533483944.db2.gz	FRFDEOWZGALDTI-QRVIBDJDSA-N	-2	3	377.396	4.429	40	30		GIEBHL
CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc(Cl)c1[O-]	ZINC000135934993	570493668	/nfs/dbraw/zinc/49/36/68/570493668.db2.gz	HITPHDHONRNZNT-HWWZCSJCSA-N	-2	3	380.878	4.319	40	30		GIEBHL
C=C(CC([O-])(C(F)(F)F)C(F)(F)F)CC([O-])(C(F)(F)F)C(F)(F)F	ZINC000104190638	570298858	/nfs/dbraw/zinc/29/88/58/570298858.db2.gz	UICPLTYKZIWRKQ-UHFFFAOYSA-N	-2	3	388.148	4.034	40	30		GIEBHL