smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(C[N-]C(=S)OCc2ccc(C(C)(C)C)cc2)ccc1[N-]S(C)(=O)=O	ZINC000028458236	563054867	/nfs/dbraw/zinc/05/48/67/563054867.db2.gz	LTNAWFANMYDGNT-UHFFFAOYSA-N	-2	3	436.599	4.367	1	30		IIEFHL
C[C@H](CNC(=O)c1cc(Br)ccc1[O-])/N=C/c1c([O-])ccc2ccccc21	ZINC000049114989	563138773	/nfs/dbraw/zinc/13/87/73/563138773.db2.gz	MQGPNPQECRYIHR-GHONEHJGSA-N	-2	3	427.298	4.251	1	30		IIEFHL
CCCCCCCCCCc1ccc(NC(=O)[C@H](N)C[C@H](F)OP(=O)([O-])[O-])cc1	ZINC000038152242	563096699	/nfs/dbraw/zinc/09/66/99/563096699.db2.gz	AOBJVCONKJVQNW-RTBURBONSA-N	-2	3	432.473	4.431	1	30		IIEFHL
CCCCCCCCCCc1ccc(NC(=O)[C@H](N)C[C@@H](F)OP(=O)([O-])[O-])cc1	ZINC000038152243	563096704	/nfs/dbraw/zinc/09/67/04/563096704.db2.gz	AOBJVCONKJVQNW-MOPGFXCFSA-N	-2	3	432.473	4.431	1	30		IIEFHL
COc1ccc(/C=C/C(=O)c2cc(Br)cc(C(=O)[O-])c2[O-])c(Cl)c1OC	ZINC000066097186	563157960	/nfs/dbraw/zinc/15/79/60/563157960.db2.gz	LKZOVZNGMCAABP-HWKANZROSA-N	-2	3	441.661	4.420	1	30		IIEFHL
C[C@@H](CNC(=O)c1cc(Br)ccc1[O-])/N=C/c1c([O-])ccc2ccccc21	ZINC000049114984	563138745	/nfs/dbraw/zinc/13/87/45/563138745.db2.gz	MQGPNPQECRYIHR-ZXCVBSDHSA-N	-2	3	427.298	4.251	1	30		IIEFHL
COC(=O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(C(=O)OC)cc3[O-])cc2)c([O-])c1	ZINC000012403154	562981900	/nfs/dbraw/zinc/98/19/00/562981900.db2.gz	AMTLMVRXTDXVEZ-BKHCZYBLSA-N	-2	3	432.432	4.172	1	30		IIEFHL
Cc1oc(-c2ccccc2)nc1CC/C(=N\[O-])c1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1	ZINC000029545568	563081677	/nfs/dbraw/zinc/08/16/77/563081677.db2.gz	KAVJVIDWPOYZEG-KHKYUJEISA-N	-2	3	435.505	4.355	1	30		IIEFHL
N#Cc1cccc(COc2cc(=O)c3c([O-])c([O-])c(-c4ccc5c(c4)OCO5)oc-3c2)c1	ZINC000043061244	563117625	/nfs/dbraw/zinc/11/76/25/563117625.db2.gz	HUDLJTDCXGYOKM-UHFFFAOYSA-N	-2	3	429.384	4.051	1	30		IIEFHL
CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)(N)COP(=O)([O-])[O-])n2)cc1F	ZINC000044417051	563122141	/nfs/dbraw/zinc/12/21/41/563122141.db2.gz	IJFAOCYEADEWAV-FQEVSTJZSA-N	-2	3	443.456	4.238	1	30		IIEFHL
C=C(C)[C@@H](O)Cc1c([O-])c(CC=C(C)C)c2occ(-c3ccc(O)cc3O)c(=O)c2c1[O-]	ZINC000014727597	291377689	/nfs/dbraw/zinc/37/76/89/291377689.db2.gz	LFMQYXZSJKQEKQ-IBGZPJMESA-N	-2	3	438.476	4.271	1	30	biogenic,in-vitro	IIEFHL
COc1cc(COC(=S)[N-]Cc2ccc(C(C)(C)C)cc2)ccc1[N-]S(C)(=O)=O	ZINC000028463868	563055204	/nfs/dbraw/zinc/05/52/04/563055204.db2.gz	FUMGOIKHESWHPT-UHFFFAOYSA-N	-2	3	436.599	4.367	1	30		IIEFHL
O=C([O-])c1cc(Br)cc(C(=O)/C=C/c2cc3c(cc2Cl)OCO3)c1[O-]	ZINC000066101447	563158405	/nfs/dbraw/zinc/15/84/05/563158405.db2.gz	IXVWHLUCNRKZMS-OWOJBTEDSA-N	-2	3	425.618	4.131	1	30		IIEFHL
CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)(N)COP(=O)([O-])[O-])n2)cc1	ZINC000043202266	563119470	/nfs/dbraw/zinc/11/94/70/563119470.db2.gz	JJPKCGYTCKVOEU-FQEVSTJZSA-N	-2	3	425.466	4.099	1	30		IIEFHL
Cc1oc(-c2ccccc2)nc1CC/C(=N\[O-])c1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1	ZINC000029545565	563081660	/nfs/dbraw/zinc/08/16/60/563081660.db2.gz	KAVJVIDWPOYZEG-HOIQBIFOSA-N	-2	3	435.505	4.355	1	30		IIEFHL
COC(=O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(C(=O)OC)c([O-])c3)cc2)cc1[O-]	ZINC000012403166	562981913	/nfs/dbraw/zinc/98/19/13/562981913.db2.gz	ZVEDQQFECQGMEO-BKHCZYBLSA-N	-2	3	432.432	4.172	1	30		IIEFHL
C=C(C)[C@H](O)Cc1c([O-])c2c(O)c3c(cc([O-])c(OC)c3CC=C(C)C)oc-2cc1=O	ZINC000014727642	291377971	/nfs/dbraw/zinc/37/79/71/291377971.db2.gz	ATOPEAUOJODWMN-OAHLLOKOSA-N	-3	3	426.465	4.060	1	30	endogenous,in-man	IIEFHL
C=C(C)[C@H](O)Cc1c([O-])c2c([O-])c3c(cc([O-])c(OC)c3CC=C(C)C)oc-2cc1=O	ZINC000014727642	291377974	/nfs/dbraw/zinc/37/79/74/291377974.db2.gz	ATOPEAUOJODWMN-OAHLLOKOSA-N	-3	3	426.465	4.060	1	30	endogenous,in-man	IIEFHL