smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=CC(=O)c2c([O-])ccc(-c3ccc([O-])c4c3C(=O)C(C)=CC4=O)c2C1=O	ZINC000042852002	203886377	/nfs/dbraw/zinc/88/63/77/203886377.db2.gz	XCRMWTKECYDCOD-UHFFFAOYSA-N	-2	3	374.348	3.415	10	30		FGEEHL
CCOc1cc(C=Nn2c(CC)n[n-]c2=S)cc(Br)c1[O-]	ZINC000045925844	208342344	/nfs/dbraw/zinc/34/23/44/208342344.db2.gz	ZKAITRNSDOUTFQ-CHHVJCJISA-N	-2	3	371.260	3.252	10	30		FGEEHL
Cc1nc(C=Cc2cccc(OCCCC#N)c2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000443439789	500724794	/nfs/dbraw/zinc/72/47/94/500724794.db2.gz	ICFXESOYFAZNFK-CLFYSBASSA-N	-2	3	367.405	3.361	10	30		FGEEHL
O=S(=O)([N-]c1nccs1)c1ccc(/N=C/c2cccc([O-])c2)cc1	ZINC000001958043	570612645	/nfs/dbraw/zinc/61/26/45/570612645.db2.gz	HBEJTSRLKHIREA-WOJGMQOQSA-N	-2	3	359.432	3.400	10	30		FGEEHL
Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(C(=O)[O-])cc3)S2)c([O-])c1	ZINC000016937250	211174140	/nfs/dbraw/zinc/17/41/40/211174140.db2.gz	CRUZJSDZRUSVQF-DHDCSXOGSA-N	-2	3	354.387	3.290	10	30		FGEEHL
C/C(=N\Nc1nc(=O)c(C(C)(C)C)n[n-]1)c1ccc2ccccc2c1[O-]	ZINC000027525730	494871270	/nfs/dbraw/zinc/87/12/70/494871270.db2.gz	WIJQQWLVMNTRIC-SRZZPIQSSA-N	-2	3	351.410	3.157	10	30		FGEEHL
CCCCCCCc1ccc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc1	ZINC000053267700	221045121	/nfs/dbraw/zinc/04/51/21/221045121.db2.gz	IGHWTRWWSFAETJ-UHFFFAOYSA-N	-4	3	365.303	3.250	10	30		FGEEHL
Cc1cc([O-])c2c(c1)C(=O)C=C(C1=CC(=O)c3cc(C)cc([O-])c3C1=O)C2=O	ZINC000085511995	291073365	/nfs/dbraw/zinc/07/33/65/291073365.db2.gz	FMQQGWMGTKBWHR-UHFFFAOYSA-N	-2	3	374.348	3.026	10	30	biogenic,in-vitro	FGEEHL
Cc1cc([N-]S(=O)(=O)c2ccc(N=Cc3ccccc3[O-])cc2)no1	ZINC000254441180	497348938	/nfs/dbraw/zinc/34/89/38/497348938.db2.gz	NNTDTSLSEIGTAQ-UHFFFAOYSA-N	-2	3	357.391	3.240	10	30		FGEEHL
Cc1cc([O-])c2c(c1)C(=O)C=C(c1c(C)cc([O-])c3c1C(=O)C=CC3=O)C2=O	ZINC000043587421	571763818	/nfs/dbraw/zinc/76/38/18/571763818.db2.gz	LZAXNDGRDVWTFX-UHFFFAOYSA-N	-2	3	374.348	3.112	10	30	endogenous,in-man	FGEEHL
CN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2[O-])S/C1=N\c1cccc([O-])c1	ZINC000016937144	211173121	/nfs/dbraw/zinc/17/31/21/211173121.db2.gz	OWMLBVCMOMYBKI-PSVVNQOISA-N	-2	3	371.374	3.240	10	30		FGEEHL
O=P([O-])([O-])OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1	ZINC000034064277	494065243	/nfs/dbraw/zinc/06/52/43/494065243.db2.gz	JYHYNWDPSMBHNH-UHFFFAOYSA-N	-2	3	371.373	3.139	10	30		FGEEHL
C=CCOc1ccc(C=Cc2nc(C)c(CCC(=O)[O-])c(=O)[n-]2)cc1Cl	ZINC000195503595	496943011	/nfs/dbraw/zinc/94/30/11/496943011.db2.gz	QKYLCMDWDDWWDF-VMPITWQZSA-N	-2	3	374.824	3.484	10	30		FGEEHL
Cc1cc([O-])c2c(c1)C(=O)C(c1c(C)cc3c(c1[O-])C(=O)C=CC3=O)=CC2=O	ZINC000008234342	560207877	/nfs/dbraw/zinc/20/78/77/560207877.db2.gz	WRFTYMHHWSAKSK-UHFFFAOYSA-N	-2	3	374.348	3.112	10	30	biogenic,in-vitro	FGEEHL