smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc2nc(-c3cc(/N=C/c4cc(Cl)cc(Cl)c4O)ccc3[O-])oc2cc1C	ZINC000012353242	525666787	/nfs/dbraw/zinc/66/67/87/525666787.db2.gz	PRSQWRZMMQYGLI-KIBLKLHPSA-N	-1	2	427.287	6.580	50	30		IKEALM
Cc1cc2nc(-c3cc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4[O-])ccc3O)oc2cc1C	ZINC000003144689	557143633	/nfs/dbraw/zinc/14/36/33/557143633.db2.gz	NOGRRVMZQBZZHJ-YSURURNPSA-N	-1	2	437.839	5.835	50	30		IKEALM
CCN1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000100937107	557202759	/nfs/dbraw/zinc/20/27/59/557202759.db2.gz	MFPBQMSYTNYJED-XJJUFAKPSA-N	-1	2	437.304	5.021	50	30		IKEALM
[O-]c1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1-c1nc2ccccc2o1	ZINC000001881326	568917476	/nfs/dbraw/zinc/91/74/76/568917476.db2.gz	MDKGJFFPBGMVRW-AUEPDCJTSA-N	-1	2	443.684	6.073	50	30		IKEALM
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])O	ZINC000040165180	571759188	/nfs/dbraw/zinc/75/91/88/571759188.db2.gz	ZOOLJLSXNRZLDH-GDCKJWNLSA-N	-1	2	436.526	5.037	50	30	endogenous,in-man	IKEALM
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)CO[P@](=O)([O-])O	ZINC000040165180	571759193	/nfs/dbraw/zinc/75/91/93/571759193.db2.gz	ZOOLJLSXNRZLDH-GDCKJWNLSA-N	-1	2	436.526	5.037	50	30	endogenous,in-man	IKEALM
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])O	ZINC000008860530	541107713	/nfs/dbraw/zinc/10/77/13/541107713.db2.gz	WRGQSWVCFNIUNZ-GDCKJWNLSA-N	-1	2	436.526	5.037	50	30	endogenous,in-man	IKEALM
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])O	ZINC000008860530	541107716	/nfs/dbraw/zinc/10/77/16/541107716.db2.gz	WRGQSWVCFNIUNZ-GDCKJWNLSA-N	-1	2	436.526	5.037	50	30	endogenous,in-man	IKEALM
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])O	ZINC000014953257	556461171	/nfs/dbraw/zinc/46/11/71/556461171.db2.gz	WRGQSWVCFNIUNZ-SQUSKLHYSA-N	-1	2	436.526	5.037	50	30	in-vitro,metabolite	IKEALM
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])O	ZINC000014953257	556461172	/nfs/dbraw/zinc/46/11/72/556461172.db2.gz	WRGQSWVCFNIUNZ-SQUSKLHYSA-N	-1	2	436.526	5.037	50	30	in-vitro,metabolite	IKEALM
Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(Cl)cc2)c1	ZINC000100145067	557334546	/nfs/dbraw/zinc/33/45/46/557334546.db2.gz	WUAROROZZYANGT-RLMNYEENSA-N	-1	2	429.903	5.831	50	30		IKEALM
Cc1ccccc1NC(=O)c1cc2ccccc2c(/C=N/c2ccc([N+](=O)[O-])cc2O)c1[O-]	ZINC000027531073	569265726	/nfs/dbraw/zinc/26/57/26/569265726.db2.gz	SIXPAKGLZODCKV-VULFUBBASA-N	-1	2	441.443	5.471	50	30		IKEALM
O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1	ZINC000102595288	557357230	/nfs/dbraw/zinc/35/72/30/557357230.db2.gz	PGNHDAYBGSOACL-QGCDDDHDSA-N	-1	2	449.428	5.888	50	30		IKEALM
CC(C)C(=O)[N-]C(Nc1cc(C(F)(F)F)ccc1Cl)(C(F)(F)F)C(F)(F)F	ZINC000100228502	557373075	/nfs/dbraw/zinc/37/30/75/557373075.db2.gz	BVRZMHARIKSGLA-UHFFFAOYSA-N	-1	2	430.698	5.364	50	30		IKEALM
CCN1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100317552	557399269	/nfs/dbraw/zinc/39/92/69/557399269.db2.gz	LNYIDULUVMLUKA-LJLXHGTCSA-N	-1	2	437.304	5.021	50	30		IKEALM
CC[C@H](C)C(=O)[N-]C(Nc1ccc(Cl)cc1C(F)(F)F)(C(F)(F)F)C(F)(F)F	ZINC000097949539	556840672	/nfs/dbraw/zinc/84/06/72/556840672.db2.gz	YQXCIRVPBXTMRV-ZETCQYMHSA-N	-1	2	444.725	5.754	50	30		IKEALM
Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	ZINC000100145059	557334503	/nfs/dbraw/zinc/33/45/03/557334503.db2.gz	WYDWSLXKZMJAJY-XXFRDUSWSA-N	-1	2	440.455	5.086	50	30		IKEALM
Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(Cl)cc2)c1	ZINC000100145065	557334528	/nfs/dbraw/zinc/33/45/28/557334528.db2.gz	WUAROROZZYANGT-USXRGHEGSA-N	-1	2	429.903	5.831	50	30		IKEALM
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)([O-])O	ZINC000014953262	560227777	/nfs/dbraw/zinc/22/77/77/560227777.db2.gz	WRGQSWVCFNIUNZ-QJRAZLAKSA-N	-1	2	436.526	5.037	50	30	in-vitro	IKEALM
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO[P@](=O)([O-])O	ZINC000014953262	560227779	/nfs/dbraw/zinc/22/77/79/560227779.db2.gz	WRGQSWVCFNIUNZ-QJRAZLAKSA-N	-1	2	436.526	5.037	50	30	in-vitro	IKEALM
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)([O-])O	ZINC000014953268	556461114	/nfs/dbraw/zinc/46/11/14/556461114.db2.gz	WRGQSWVCFNIUNZ-XTXLJPNXSA-N	-1	2	436.526	5.037	50	30	in-vitro,metabolite	IKEALM
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CO[P@](=O)([O-])O	ZINC000014953268	556461118	/nfs/dbraw/zinc/46/11/18/556461118.db2.gz	WRGQSWVCFNIUNZ-XTXLJPNXSA-N	-1	2	436.526	5.037	50	30	in-vitro,metabolite	IKEALM
Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc(-c2nc3ccccc3o2)c(O)c1	ZINC000003114255	556685991	/nfs/dbraw/zinc/68/59/91/556685991.db2.gz	COMSJPLQPFKEOM-YSURURNPSA-N	-1	2	437.839	5.835	50	30		IKEALM
CC[C@@H](C)C(=O)[N-]C(Nc1ccc(Cl)cc1C(F)(F)F)(C(F)(F)F)C(F)(F)F	ZINC000097949538	556840586	/nfs/dbraw/zinc/84/05/86/556840586.db2.gz	YQXCIRVPBXTMRV-SSDOTTSWSA-N	-1	2	444.725	5.754	50	30		IKEALM
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])O	ZINC000040165181	571759140	/nfs/dbraw/zinc/75/91/40/571759140.db2.gz	LAYXSTYJRSVXIH-HXUWFJFHSA-N	-1	2	438.542	5.261	50	30	endogenous,in-man	IKEALM
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])O	ZINC000040165181	571759143	/nfs/dbraw/zinc/75/91/43/571759143.db2.gz	LAYXSTYJRSVXIH-HXUWFJFHSA-N	-1	2	438.542	5.261	50	30	endogenous,in-man	IKEALM
Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc(O)c(-c2nc3ccccc3o2)c1	ZINC000003066622	556187287	/nfs/dbraw/zinc/18/72/87/556187287.db2.gz	QWYPQLRMUCCWOF-YSURURNPSA-N	-1	2	437.839	5.835	50	30		IKEALM
O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)c1[O-]	ZINC000003662508	569212027	/nfs/dbraw/zinc/21/20/27/569212027.db2.gz	IPHLYMKBWLBDLN-NUGSKGIGSA-N	-1	2	444.230	5.872	50	30		IKEALM