smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=C2C[C@H]([C@](C)(O)CO)CC[C@@]2(C)CCC1=O	ZINC000073197283	176460703	/nfs/dbraw/zinc/46/07/03/176460703.db2.gz	PCAGALHLORFJSI-BYCMXARLSA-N	0	2	252.354	2.216	1	30		CEEFLN
C#CCn1cc(C(=O)O)c(=O)c2ccc(C(F)(F)F)cc21	ZINC000096934454	185132910	/nfs/dbraw/zinc/13/29/10/185132910.db2.gz	SMPOZEQZYSHCGS-UHFFFAOYSA-N	0	2	295.216	2.352	1	30		CEEFLN
Cc1nn2c([nH]1)c(C#N)c(-c1ccc(F)cc1)nc2=S	ZINC000096932755	185132188	/nfs/dbraw/zinc/13/21/88/185132188.db2.gz	BZOFWJGKKNGVRG-UHFFFAOYSA-N	0	2	285.307	2.399	1	30		CEEFLN
C=CCC(=O)Nc1scnc1C(=O)Nc1nccs1	ZINC000028125380	171548890	/nfs/dbraw/zinc/54/88/90/171548890.db2.gz	GQSVDWBRZIRCKA-UHFFFAOYSA-N	0	2	294.361	2.367	1	30		CEEFLN
CC=CC=CC=C(C)C=CC(=O)C1C(=O)CNC1=O	ZINC000014685267	560224333	/nfs/dbraw/zinc/22/43/33/560224333.db2.gz	JJFGJQNWIJPCAN-AJOOJNDDSA-N	0	2	259.305	2.132	1	30	in-vitro	CEEFLN
CC1=CC(=O)c2c(C=O)c(O)c(O)c(C(C)C)c2C1=O	ZINC000001632370	571681016	/nfs/dbraw/zinc/68/10/16/571681016.db2.gz	CERPPXZGSNEVMI-UHFFFAOYSA-N	0	2	274.272	2.359	1	30	endogenous,in-man	CEEFLN
C#CCn1cc(C(=O)O)c(=O)c2cccc(C(F)(F)F)c21	ZINC000096934457	185132853	/nfs/dbraw/zinc/13/28/53/185132853.db2.gz	NCZOYDBULWWXPU-UHFFFAOYSA-N	0	2	295.216	2.352	1	30		CEEFLN
C=C/C(C)=C/[C@@]1(CC)SC(O)=C(CC(N)=O)C1=O	ZINC000013369740	560215195	/nfs/dbraw/zinc/21/51/95/560215195.db2.gz	FSPWDWMBUOSEHQ-SBDDDAINSA-N	0	2	267.350	2.228	1	30	in-vitro	CEEFLN
C=C1C(=O)C2=C(CCc3c(O)cccc3O2)C(=O)C1OC	ZINC000044069751	522650738	/nfs/dbraw/zinc/65/07/38/522650738.db2.gz	JVENVIUECZOPJL-UHFFFAOYSA-N	0	2	286.283	2.044	1	30		CEEFLN
CC(C)c1[nH][nH]c(=O)c1N=Nc1ccccc1Cl	ZINC000049109715	519558668	/nfs/dbraw/zinc/55/86/68/519558668.db2.gz	LDROHVOXONUDTC-UHFFFAOYSA-N	0	2	264.716	2.250	1	30		CEEFLN
N#Cc1cc(O)c(O)c(C(=O)NCc2ccc(F)cc2)c1	ZINC000072106838	176316392	/nfs/dbraw/zinc/31/63/92/176316392.db2.gz	GDXITIFCBKXVPK-UHFFFAOYSA-N	0	2	286.262	2.039	1	30		CEEFLN
CC(C)=CCC1=C(O)C(O)C(C(=O)CC(C)C)=C1O	ZINC000014441796	571706497	/nfs/dbraw/zinc/70/64/97/571706497.db2.gz	PPIJHFDNRWNWJU-QMTHXVAHSA-N	0	2	266.337	2.330	1	30	endogenous,in-man	CEEFLN
CC(C)=CCC1=C(O)C(O)C(C(=O)CC(C)C)=C1O	ZINC000005114396	571688036	/nfs/dbraw/zinc/68/80/36/571688036.db2.gz	PPIJHFDNRWNWJU-HZMBPMFUSA-N	0	2	266.337	2.330	1	30	endogenous,in-man	CEEFLN
COc1ccc(NN=C2C(=O)NN=C2c2ccncc2)cc1	ZINC000049109881	524380846	/nfs/dbraw/zinc/38/08/46/524380846.db2.gz	OEMMMPIRZGEELA-UHFFFAOYSA-N	0	2	295.302	2.233	1	30		CEEFLN
CC(C)=CCC1=C(O)C(O)C(C(=O)CC(C)C)=C1O	ZINC000100772757	571816328	/nfs/dbraw/zinc/81/63/28/571816328.db2.gz	PPIJHFDNRWNWJU-IINYFYTJSA-N	0	2	266.337	2.330	1	30	endogenous,in-man	CEEFLN
CC(C)=CCC1=C(O)C(O)C(C(=O)CC(C)C)=C1O	ZINC000100772759	571816497	/nfs/dbraw/zinc/81/64/97/571816497.db2.gz	PPIJHFDNRWNWJU-YGRLFVJLSA-N	0	2	266.337	2.330	1	30	endogenous,in-man	CEEFLN
O/N=C(\Cc1ccc(F)cc1)c1ccc(O)c(O)c1O	ZINC000040412627	174255223	/nfs/dbraw/zinc/25/52/23/174255223.db2.gz	IRPJFAXCSHEZKV-LFIBNONCSA-N	0	2	277.251	2.364	1	30		CEEFLN