smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c(N=Nc2ccccc2)c(=O)[nH]n1-c1ccccc1	ZINC000254478074	566923356	/nfs/dbraw/zinc/92/33/56/566923356.db2.gz	JTQLRUKDOAKGDM-UHFFFAOYSA-N	0	2	278.315	3.889	50	10		CHCALN
O=[N+]([O-])c1ccc(O)c(CNc2ccc(F)c(Cl)c2)c1	ZINC000035335422	172131881	/nfs/dbraw/zinc/13/18/81/172131881.db2.gz	RPEIWPXKGUCCPK-UHFFFAOYSA-N	0	2	296.685	3.705	50	10		CHCALN
CC1=NN(C)C(=O)C1=NNc1ccc(C(C)C)cc1	ZINC000004389861	567857477	/nfs/dbraw/zinc/85/74/77/567857477.db2.gz	HTEIXUONNICXQI-FOCLMDBBSA-N	0	2	258.325	3.973	50	10		CHCALN
CSc1ccc(NN=C2C(C)=NN(C)C2=O)cc1	ZINC000013123011	567865003	/nfs/dbraw/zinc/86/50/03/567865003.db2.gz	MIZBXKRZQHRITA-BUHFOSPRSA-N	0	2	262.338	3.571	50	10		CHCALN
Nc1c(N=Nc2ccccc2)c(=O)[nH]n1-c1ccccc1	ZINC000004452470	567857708	/nfs/dbraw/zinc/85/77/08/567857708.db2.gz	IZUGNDOCOLLDFN-ISLYRVAYSA-N	0	2	279.303	3.576	50	10		CHCALN
COC(=O)c1sc2c(cnc3cc(Cl)ccc23)c1O	ZINC000045928437	175387040	/nfs/dbraw/zinc/38/70/40/175387040.db2.gz	JFLGAHSEGSVAAP-UHFFFAOYSA-N	0	2	293.731	3.595	50	10		CHCALN
CC1=NN(C)C(=O)C1=NNc1ccc(Br)cc1	ZINC000100381734	567913077	/nfs/dbraw/zinc/91/30/77/567913077.db2.gz	QQXTWFOBHFUQOG-BUHFOSPRSA-N	0	2	295.140	3.612	50	10		CHCALN
CC1=NN(C)C(=O)C1=NNc1ccc(C(F)(F)F)cc1	ZINC000004323468	567856874	/nfs/dbraw/zinc/85/68/74/567856874.db2.gz	WMKRFVQHSHAAMC-WUKNDPDISA-N	0	2	284.241	3.868	50	10		CHCALN
CC1=NN(c2ccccc2)C(=O)C1C=Nc1ccccc1F	ZINC000012377730	567863101	/nfs/dbraw/zinc/86/31/01/567863101.db2.gz	LRXQTUCPXZOKEY-KAMYIIQDSA-N	0	2	295.317	3.544	50	10		CHCALN
COc1cccc(N=Nc2c(=O)[nH][nH]c2-c2ccccc2)c1	ZINC000103795282	567943245	/nfs/dbraw/zinc/94/32/45/567943245.db2.gz	LQRGKLDKPBGOAX-HTXNQAPBSA-N	0	2	294.314	3.794	50	10		CHCALN
O=c1c2ccc(O)c(O)c2occ1-c1ccccc1Cl	ZINC000006557553	170213278	/nfs/dbraw/zinc/21/32/78/170213278.db2.gz	XWSCEFSZYFYXIC-UHFFFAOYSA-N	0	2	288.686	3.525	50	10		CHCALN
Nc1c(N=Nc2ccccc2)c(=O)[nH]n1-c1ccccc1	ZINC000252613244	570376206	/nfs/dbraw/zinc/37/62/06/570376206.db2.gz	IZUGNDOCOLLDFN-UHFFFAOYSA-N	0	2	279.303	3.576	50	10		CHCALN
CC1=NN(C)C(=O)C1=NNc1ccc(Cl)cc1	ZINC000004323469	567857099	/nfs/dbraw/zinc/85/70/99/567857099.db2.gz	GFKJLEZNPCADRG-BUHFOSPRSA-N	0	2	250.689	3.503	50	10		CHCALN