smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=NN(C)C(=O)C1=NNc1cccc2ccccc21	ZINC000004389865	567857491	/nfs/dbraw/zinc/85/74/91/567857491.db2.gz	XGXUJKPOYQABRY-WUKNDPDISA-N	0	2	266.304	4.003	50	10		CICALN
Cc1[nH]n(-c2ccccc2)c(=O)c1NN=C1C=CC=CC1=O	ZINC000100490631	567913294	/nfs/dbraw/zinc/91/32/94/567913294.db2.gz	ZUGCUORSFOPGCX-ISLYRVAYSA-N	0	2	294.314	4.007	50	10		CICALN
Cc1[nH]n(-c2ccccc2)c(=O)c1NN=C1C=CC(=O)C=C1	ZINC000100478054	230392026	/nfs/dbraw/zinc/39/20/26/230392026.db2.gz	JROIYPCFJCFMDY-ISLYRVAYSA-N	0	2	294.314	4.007	50	10		CICALN
CC1=NN(C(C)(C)C)C(=O)C1=NNc1ccc(C)cc1	ZINC000004323475	567856917	/nfs/dbraw/zinc/85/69/17/567856917.db2.gz	LWITUPMFGMDOOX-WUKNDPDISA-N	0	2	272.352	4.376	50	10		CICALN
O=C1c2cccnc2SC1c1ncc(-c2ccccc2)o1	ZINC000012522418	570326802	/nfs/dbraw/zinc/32/68/02/570326802.db2.gz	SWKKQLRGFZDENH-UHFFFAOYSA-N	0	2	294.335	4.324	50	10		CICALN
Cc1ccc2ccccc2c1C1C(=O)c2ccccc2C1=O	ZINC000101017159	566918871	/nfs/dbraw/zinc/91/88/71/566918871.db2.gz	FANYUHCJKOXNCV-UHFFFAOYSA-N	0	2	286.330	4.311	50	10		CICALN
O=C1c2ccccc2C(=O)C1c1cccc2ccccc21	ZINC000100258501	566953128	/nfs/dbraw/zinc/95/31/28/566953128.db2.gz	CVLPPWGDNNZTRW-UHFFFAOYSA-N	0	2	272.303	4.003	50	10	in-vitro	CICALN
CC1=NN(C)C(=O)C1=NNc1ccc(Cl)c(Cl)c1	ZINC000004389847	567857487	/nfs/dbraw/zinc/85/74/87/567857487.db2.gz	VIBMGQRHINQJFU-CCEZHUSRSA-N	0	2	285.134	4.156	50	10		CICALN
O=C1c2cccnc2SC1c1nc2ccccc2s1	ZINC000006550298	170212111	/nfs/dbraw/zinc/21/21/11/170212111.db2.gz	OXPNJCNTIMDGIX-UHFFFAOYSA-N	0	2	284.365	4.279	50	10		CICALN
Cc1[nH]n(-c2ccccc2)c(=O)c1NN=C1C=CC=CC1=O	ZINC000252643324	570377946	/nfs/dbraw/zinc/37/79/46/570377946.db2.gz	ZUGCUORSFOPGCX-UHFFFAOYSA-N	0	2	294.314	4.007	50	10		CICALN
Cc1cc(C2C(=O)c3ccccc3C2=O)c(C)c(C)c1C	ZINC000100369530	567913083	/nfs/dbraw/zinc/91/30/83/567913083.db2.gz	DODGDMYLLXYUBT-UHFFFAOYSA-N	0	2	278.351	4.083	50	10		CICALN
CCOC(=O)c1sc2c(sc3cccc(F)c32)c1O	ZINC000005717783	567943372	/nfs/dbraw/zinc/94/33/72/567943372.db2.gz	YPHIQYIWLOVBQN-UHFFFAOYSA-N	0	2	296.344	4.137	50	10		CICALN
Cc1c(C)c(C)c(C2C(=O)c3ccccc3C2=O)c(C)c1C	ZINC000100674079	185722314	/nfs/dbraw/zinc/72/23/14/185722314.db2.gz	IWSKRZXBKWPCOY-UHFFFAOYSA-N	0	2	292.378	4.392	50	10		CICALN