smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1cccc1[C@@H](O)CC[N-]S(=O)(=O)c1ccc(Br)s1	ZINC000217943676	570491787	/nfs/dbraw/zinc/49/17/87/570491787.db2.gz	GOWCLXRUTRRCOT-JTQLQIEISA-N	-1	3	379.301	2.251	50	70		GEIAHM
CS(=O)(=O)[N-]c1cccc2c1ccn2CC(=O)NCCc1ccc(O)cc1	ZINC000218256760	570329190	/nfs/dbraw/zinc/32/91/90/570329190.db2.gz	OTBCQRMCZIMMAD-UHFFFAOYSA-N	-1	3	387.461	2.077	50	70		GEIAHM
COCCn1c(C)cc(C)c(C(=O)Nc2n[n-]c(-c3ccccc3OC)n2)c1=O	ZINC000218566399	570336797	/nfs/dbraw/zinc/33/67/97/570336797.db2.gz	COMJBNQFGCPKFZ-UHFFFAOYSA-N	-1	3	397.435	2.158	50	70		GEIAHM
COc1cccc2c(=O)c(C(=O)N3CCN(CCc4ccccn4)CC3)c[n-]c12	ZINC000218245152	570328575	/nfs/dbraw/zinc/32/85/75/570328575.db2.gz	GBRCSHNKMRDNMF-UHFFFAOYSA-N	-1	3	392.459	2.345	50	70		GEIAHM
COCCn1cnc2ccc(NC(=O)c3cc(-c4ccccn4)[n-]n3)cc2c1=O	ZINC000218239618	570328722	/nfs/dbraw/zinc/32/87/22/570328722.db2.gz	XXPOIOQFTSFTHO-UHFFFAOYSA-N	-1	3	390.403	2.080	50	70		GEIAHM
O=c1cc(CN2CCCCC2)oc(CN2CCN(CC(F)(F)F)CC2)c1[O-]	ZINC000218457569	570334893	/nfs/dbraw/zinc/33/48/93/570334893.db2.gz	YQTPROKQHYZGIN-UHFFFAOYSA-N	-1	3	389.418	2.011	50	70		GEIAHM
COc1ccc2[n-]cc(C(=O)NCc3ccc(-n4cncn4)cc3)c(=O)c2c1	ZINC000218257058	570329072	/nfs/dbraw/zinc/32/90/72/570329072.db2.gz	OVXKIKHQKYWKFO-UHFFFAOYSA-N	-1	3	375.388	2.047	50	70		GEIAHM
CCCC(=O)c1cn(CC(=O)NCCc2nc(N)cc(=O)[n-]2)c2ccccc12	ZINC000218629317	570338301	/nfs/dbraw/zinc/33/83/01/570338301.db2.gz	WBMKLLCHJFYPDN-UHFFFAOYSA-N	-1	3	381.436	2.061	50	70		GEIAHM
COc1cccc2c(=O)c(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)c[n-]c12	ZINC000218181841	570327276	/nfs/dbraw/zinc/32/72/76/570327276.db2.gz	CCHOPBCPODFRBR-UHFFFAOYSA-N	-1	3	393.325	2.215	50	70		GEIAHM
COc1ccc2[n-]cc(C(=O)NCCCc3nnc4ccccn43)c(=O)c2c1	ZINC000218263394	570329167	/nfs/dbraw/zinc/32/91/67/570329167.db2.gz	XLJMQQZUTXHRBG-UHFFFAOYSA-N	-1	3	377.404	2.354	50	70		GEIAHM
COc1ccc2c(c1)[n-]cc(C(=O)N1CCN(CCc3ccncc3)CC1)c2=O	ZINC000218254506	570329117	/nfs/dbraw/zinc/32/91/17/570329117.db2.gz	OVQLSLXWZJHNDZ-UHFFFAOYSA-N	-1	3	392.459	2.345	50	70		GEIAHM
COc1ccc2[n-]cc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)c(=O)c2c1	ZINC000218202300	570816448	/nfs/dbraw/zinc/81/64/48/570816448.db2.gz	DPEYQZFGLIHEQU-UHFFFAOYSA-N	-1	3	393.325	2.215	50	70		GEIAHM
COC(=O)C[C@@H](c1ccc2ncccc2c1)c1c([O-])c(C(=O)OC)c[nH]c1=O	ZINC000218458446	570334760	/nfs/dbraw/zinc/33/47/60/570334760.db2.gz	DTLNYNCJTZKHQG-ZDUSSCGKSA-N	-1	3	382.372	2.110	50	70		GEIAHM
COc1ccc2[n-]cc(C(=O)N3CCN(CCc4ccccn4)CC3)c(=O)c2c1	ZINC000218305058	570330686	/nfs/dbraw/zinc/33/06/86/570330686.db2.gz	SANYICDNIUXTSM-UHFFFAOYSA-N	-1	3	392.459	2.345	50	70		GEIAHM
COc1ccc2[n-]cc(C(=O)N3CCN(CCc4ccncc4)CC3)c(=O)c2c1	ZINC000218336416	570331689	/nfs/dbraw/zinc/33/16/89/570331689.db2.gz	XSNPDUAJKVWCQC-UHFFFAOYSA-N	-1	3	392.459	2.345	50	70		GEIAHM
O=C(c1c[n-]c2ccc(F)cc2c1=O)N1CCN(CCc2ccccn2)CC1	ZINC000218372619	570332886	/nfs/dbraw/zinc/33/28/86/570332886.db2.gz	WWPHSJVFEFMUAZ-UHFFFAOYSA-N	-1	3	380.423	2.475	50	70		GEIAHM
O=C(c1c[n-]c2c(F)cccc2c1=O)N1CCN(CCc2ccccn2)CC1	ZINC000218187947	570327617	/nfs/dbraw/zinc/32/76/17/570327617.db2.gz	VQVNVBCXWXXFCF-UHFFFAOYSA-N	-1	3	380.423	2.475	50	70		GEIAHM
COc1cccc2c(=O)c(C(=O)N3CCN(CCc4ccncc4)CC3)c[n-]c12	ZINC000218375182	570824381	/nfs/dbraw/zinc/82/43/81/570824381.db2.gz	AHNAQOZEQBZENV-UHFFFAOYSA-N	-1	3	392.459	2.345	50	70		GEIAHM
COC(=O)C[C@H](c1ccc2ncccc2c1)c1c([O-])c(C(=O)OC)c[nH]c1=O	ZINC000218458383	570334867	/nfs/dbraw/zinc/33/48/67/570334867.db2.gz	DTLNYNCJTZKHQG-CYBMUJFWSA-N	-1	3	382.372	2.110	50	70		GEIAHM
O=C(Nc1nnc(C(F)(F)F)[n-]1)C1CCN(c2ccc(Cl)nn2)CC1	ZINC000218426740	231031391	/nfs/dbraw/zinc/03/13/91/231031391.db2.gz	CGVXIYNANNSYQS-UHFFFAOYSA-N	-1	3	375.742	2.122	50	70		GEIAHM
O=C(Nc1nc(C(F)(F)F)n[n-]1)C1CCN(c2ccc(Cl)nn2)CC1	ZINC000218426740	231031395	/nfs/dbraw/zinc/03/13/95/231031395.db2.gz	CGVXIYNANNSYQS-UHFFFAOYSA-N	-1	3	375.742	2.122	50	70		GEIAHM