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(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1O	ZINC000105847330	400324250	/nfs/dbraw/zinc/32/42/50/400324250.db2.gz	WTJVGFIPUJBCKI-XNTDXEJSSA-N	0	2	323.308	3.107	40	10		DGCBLN
Oc1cc2c(cc1[C@@H](c1ccc(F)cc1)n1ccnc1)OCO2	ZINC000005479094	181247961	/nfs/dbraw/zinc/24/79/61/181247961.db2.gz	WOTHQAYNAPHLDM-QGZVFWFLSA-N	0	2	312.300	3.094	40	10	in-vivo	DGCBLN
CC(=Nc1cccnc1)C1C(=O)N(c2ccc(F)cc2)N=C1C	ZINC000101842039	431989370	/nfs/dbraw/zinc/98/93/70/431989370.db2.gz	FMAAVQBJSRLBPC-LFIBNONCSA-N	0	2	310.332	3.329	40	10		DGCBLN
CC(=Nc1cccnc1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O	ZINC000101842039	431989373	/nfs/dbraw/zinc/98/93/73/431989373.db2.gz	FMAAVQBJSRLBPC-LFIBNONCSA-N	0	2	310.332	3.329	40	10		DGCBLN
Cc1nn(C)c(C)c1N=CC1C(=O)N(c2cccc(C)c2)N=C1C	ZINC000408757741	434592583	/nfs/dbraw/zinc/59/25/83/434592583.db2.gz	QCYFIMOEFXHSCS-MHWRWJLKSA-N	0	2	323.400	3.064	40	10		DGCBLN
CCOC(O)=C1SC(c2cccc(C(F)(F)F)c2)=NC1=O	ZINC000100328645	431981786	/nfs/dbraw/zinc/98/17/86/431981786.db2.gz	VOXKCQDOTOJJPH-FMIVXFBMSA-N	0	2	317.288	3.489	40	10		DGCBLN
Cc1ccc(C2=NN[C@H](c3cc([N+](=O)[O-])ccc3O)S2)cc1	ZINC000035189295	431826792	/nfs/dbraw/zinc/82/67/92/431826792.db2.gz	SKFMBVBJQDLJBF-HNNXBMFYSA-N	0	2	315.354	3.306	40	10		DGCBLN
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc[nH]1	ZINC000033899319	304655520	/nfs/dbraw/zinc/65/55/20/304655520.db2.gz	QTWBGFYFRUTUNQ-XYOKQWHBSA-N	0	2	315.716	3.175	40	10		DGCBLN
CCOC(O)=C1SC(c2cccc(C(F)(F)F)c2)=NC1=O	ZINC000100328642	431981646	/nfs/dbraw/zinc/98/16/46/431981646.db2.gz	VOXKCQDOTOJJPH-XFXZXTDPSA-N	0	2	317.288	3.489	40	10		DGCBLN
CC1=NN(c2ccccc2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1O	ZINC000408966317	434595193	/nfs/dbraw/zinc/59/51/93/434595193.db2.gz	ZOLHZDSGDCBQLS-UVTDQMKNSA-N	0	2	323.308	3.107	40	10		DGCBLN
COc1ccc(N2N=C(C)C(C(C)=Nc3cccnc3)C2=O)cc1	ZINC000013519700	431558061	/nfs/dbraw/zinc/55/80/61/431558061.db2.gz	SDJOZTCXEBLQGQ-SFQUDFHCSA-N	0	2	322.368	3.199	40	10		DGCBLN
COc1ccc(-n2[nH]c(C)c(C(C)=Nc3cccnc3)c2=O)cc1	ZINC000013519700	431558067	/nfs/dbraw/zinc/55/80/67/431558067.db2.gz	SDJOZTCXEBLQGQ-SFQUDFHCSA-N	0	2	322.368	3.199	40	10		DGCBLN
Cc1ccc(C2=NN[C@@H](c3cc([N+](=O)[O-])ccc3O)S2)cc1	ZINC000035189296	301570132	/nfs/dbraw/zinc/57/01/32/301570132.db2.gz	SKFMBVBJQDLJBF-OAHLLOKOSA-N	0	2	315.354	3.306	40	10		DGCBLN
Cc1c2c(O)cc(O)cc2oc(=O)c1C1=CC=CCC1=S	ZINC000071404982	431280854	/nfs/dbraw/zinc/28/08/54/431280854.db2.gz	KEDLATXXMULADA-UHFFFAOYSA-N	0	2	300.335	3.226	40	10		DGCBLN
O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccn3)c-2cc1O	ZINC000004535906	181120744	/nfs/dbraw/zinc/12/07/44/181120744.db2.gz	BGYWPLZPYQNKRZ-UHFFFAOYSA-N	0	2	321.288	3.077	40	10		DGCBLN
CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(O)c([N+](=O)[O-])c1	ZINC000059485194	184139152	/nfs/dbraw/zinc/13/91/52/184139152.db2.gz	GQUCKBVYFBHTBT-ZROIWOOFSA-N	0	2	323.308	3.107	40	10		DGCBLN
COC(=O)c1sc2c(cnc3c(OC)cc(C)cc23)c1O	ZINC000064874671	257128046	/nfs/dbraw/zinc/12/80/46/257128046.db2.gz	ILHRONGIFRZAJC-UHFFFAOYSA-N	0	2	303.339	3.259	40	10		DGCBLN
CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(O)c([N+](=O)[O-])c1	ZINC000100147843	431981153	/nfs/dbraw/zinc/98/11/53/431981153.db2.gz	GQUCKBVYFBHTBT-NTEUORMPSA-N	0	2	323.308	3.107	40	10		DGCBLN