smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNC12CN3CN(CN(C3)C1)C2	ZINC000000996429	527048172	/nfs/dbraw/zinc/04/81/72/527048172.db2.gz	KSKZKRMIEFQANV-RZNTYIFUSA-N	0	2	402.842	-0.046	50	10		HBCALN
O=c1[nH]c(=S)[nH]c(O)c1C=Nc1cccc(NC=C2C(=O)NC(=S)NC2=O)c1	ZINC000003066976	557794562	/nfs/dbraw/zinc/79/45/62/557794562.db2.gz	WEJNMXKOKKAPLE-UHFFFAOYSA-N	0	2	416.444	-0.660	50	10		HBCALN
O=c1[nH]c(=S)[nH]c(O)c1C=Nc1ccccc1NC=C1C(=O)NC(=S)NC1=O	ZINC000003067016	557794497	/nfs/dbraw/zinc/79/44/97/557794497.db2.gz	ASPTVTHGODACOX-UHFFFAOYSA-N	0	2	416.444	-0.660	50	10		HBCALN
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNC(CO)(CO)CO	ZINC000006225697	132309707	/nfs/dbraw/zinc/30/97/07/132309707.db2.gz	XRLFJIBCUYSQAD-WZUFQYTHSA-N	0	2	414.212	-0.779	50	10		HBCALN
O=C1NC(=O)C(=CNCCN2CCN(C(=S)Nc3ccccc3)CC2)C(=O)N1	ZINC000020149672	558340405	/nfs/dbraw/zinc/34/04/05/558340405.db2.gz	OHHWSMINKOYYJU-UHFFFAOYSA-N	0	2	402.480	-0.160	50	10		HBCALN
O=C(c1ccc(Cl)cc1)N1CCN(CCNC=C2C(=O)NC(=O)NC2=O)CC1	ZINC000020149700	558340380	/nfs/dbraw/zinc/34/03/80/558340380.db2.gz	KTYXFFFTCZIXCD-UHFFFAOYSA-N	0	2	405.842	-0.063	50	10		HBCALN
O=c1[nH]c(=S)[nH]c(O)c1C=Nc1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1	ZINC000095470955	568626459	/nfs/dbraw/zinc/62/64/59/568626459.db2.gz	WCLCUKHOJPJQNM-UHFFFAOYSA-N	0	2	416.444	-0.660	50	10		HBCALN
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNC(CO)(CO)CO	ZINC000102653162	560819069	/nfs/dbraw/zinc/81/90/69/560819069.db2.gz	XRLFJIBCUYSQAD-VZUCSPMQSA-N	0	2	414.212	-0.779	50	10		HBCALN
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNC12CN3CN(CN(C3)C1)C2	ZINC000104591485	560851795	/nfs/dbraw/zinc/85/17/95/560851795.db2.gz	KSKZKRMIEFQANV-LHHJGKSTSA-N	0	2	402.842	-0.046	50	10		HBCALN