smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)c1csc(C(C#N)=Cc2ccc(-c3nnn[n-]3)o2)n1	ZINC000820197560	945372094	/nfs/dbraw/zinc/37/20/94/945372094.db2.gz	LSMQRDLAFOIXRK-WEVVVXLNSA-N	-1	1	312.358	3.104	20	50		DGGDMM
CC(C)c1csc(C(C#N)=Cc2ccc(-c3nn[n-]n3)o2)n1	ZINC000820197560	945372108	/nfs/dbraw/zinc/37/21/08/945372108.db2.gz	LSMQRDLAFOIXRK-WEVVVXLNSA-N	-1	1	312.358	3.104	20	50		DGGDMM
N#CC(=Cc1ccc(-c2nnn[n-]2)o1)c1nc2ccccc2s1	ZINC000822796461	946184984	/nfs/dbraw/zinc/18/49/84/946184984.db2.gz	RUBAZWZNLWKHSA-CLFYSBASSA-N	-1	1	320.337	3.134	20	50		DGGDMM
N#CC(=Cc1ccc(-c2nn[n-]n2)o1)c1nc2ccccc2s1	ZINC000822796461	946184990	/nfs/dbraw/zinc/18/49/90/946184990.db2.gz	RUBAZWZNLWKHSA-CLFYSBASSA-N	-1	1	320.337	3.134	20	50		DGGDMM
O=C([O-])c1ccc(CNCc2ccc(OCCCCl)cc2)o1	ZINC000901664685	980433879	/nfs/dbraw/zinc/43/38/79/980433879.db2.gz	XFFDIBYWZRMUSR-UHFFFAOYSA-N	-1	1	323.776	3.275	20	50		DGGDMM
CC(C)(C)c1ccc(-c2ccc(C(=O)NNC(=O)[O-])o2)cc1	ZINC000823854009	603216243	/nfs/dbraw/zinc/21/62/43/603216243.db2.gz	DDWKTLNSURFZNA-UHFFFAOYSA-N	-1	1	302.330	3.157	20	50		DGGDMM
CSSCCN[C@H](C(=O)[O-])c1c(F)cccc1Cl	ZINC001599805068	988241990	/nfs/dbraw/zinc/24/19/90/988241990.db2.gz	XRPPNDCJKAJBDB-JTQLQIEISA-N	-1	1	309.815	3.206	20	50		DGGDMM
Cc1nc(C(C#N)=Cc2ccc(-c3nn[n-]n3)s2)sc1C	ZINC000822424494	946086035	/nfs/dbraw/zinc/08/60/35/946086035.db2.gz	WHOVKLVNOFTMGB-UITAMQMPSA-N	-1	1	314.399	3.066	20	50		DGGDMM
C[C@@H]1[C@@H](Cl)[C@@H]1CN1CCc2[nH]c3ccc(C(=O)[O-])cc3c2C1	ZINC001594187904	998728675	/nfs/dbraw/zinc/72/86/75/998728675.db2.gz	NNAQWLWVPZGAAC-PXTQAZKISA-N	-1	1	318.804	3.098	20	50		DGGDMM
Cc1nc(C(C#N)=Cc2ccc(-c3nn[n-]n3)s2)sc1C	ZINC000822424495	946085573	/nfs/dbraw/zinc/08/55/73/946085573.db2.gz	WHOVKLVNOFTMGB-WEVVVXLNSA-N	-1	1	314.399	3.066	20	50		DGGDMM
C[C@H]1[C@H](CN2CCc3[nH]c4ccc(C(=O)[O-])cc4c3C2)[C@H]1Cl	ZINC001594187902	998728925	/nfs/dbraw/zinc/72/89/25/998728925.db2.gz	NNAQWLWVPZGAAC-HCYDYPBKSA-N	-1	1	318.804	3.098	20	50		DGGDMM
O=C([O-])c1coc(CNCc2ccc(OCCCCl)cc2)c1	ZINC000901954777	980649851	/nfs/dbraw/zinc/64/98/51/980649851.db2.gz	RZQMNRWHFWQBIF-UHFFFAOYSA-N	-1	1	323.776	3.275	20	50		DGGDMM
N#CC(=Cc1ccc(-c2nnn[n-]2)o1)c1nc2ccccc2s1	ZINC000822796462	946185432	/nfs/dbraw/zinc/18/54/32/946185432.db2.gz	RUBAZWZNLWKHSA-VQHVLOKHSA-N	-1	1	320.337	3.134	20	50		DGGDMM
N#CC(=Cc1ccc(-c2nn[n-]n2)o1)c1nc2ccccc2s1	ZINC000822796462	946185444	/nfs/dbraw/zinc/18/54/44/946185444.db2.gz	RUBAZWZNLWKHSA-VQHVLOKHSA-N	-1	1	320.337	3.134	20	50		DGGDMM
C[C@@H]1[C@@H](Cl)[C@H]1CN1CCc2[nH]c3ccc(C(=O)[O-])cc3c2C1	ZINC001594187906	998728947	/nfs/dbraw/zinc/72/89/47/998728947.db2.gz	NNAQWLWVPZGAAC-RVIYUIFMSA-N	-1	1	318.804	3.098	20	50		DGGDMM
CSSCCN[C@@H](C(=O)[O-])c1c(F)cccc1Cl	ZINC001599805077	988241916	/nfs/dbraw/zinc/24/19/16/988241916.db2.gz	XRPPNDCJKAJBDB-SNVBAGLBSA-N	-1	1	309.815	3.206	20	50		DGGDMM
C[C@@H]1[C@H](Cl)[C@@H]1CN1CCc2[nH]c3ccc(C(=O)[O-])cc3c2C1	ZINC001594187899	998728906	/nfs/dbraw/zinc/72/89/06/998728906.db2.gz	NNAQWLWVPZGAAC-DUZHOBMZSA-N	-1	1	318.804	3.098	20	50		DGGDMM
CC(C)c1csc(C(C#N)=Cc2ccc(-c3nnn[n-]3)o2)n1	ZINC000820197557	945372569	/nfs/dbraw/zinc/37/25/69/945372569.db2.gz	LSMQRDLAFOIXRK-UITAMQMPSA-N	-1	1	312.358	3.104	20	50		DGGDMM
CC(C)c1csc(C(C#N)=Cc2ccc(-c3nn[n-]n3)o2)n1	ZINC000820197557	945372576	/nfs/dbraw/zinc/37/25/76/945372576.db2.gz	LSMQRDLAFOIXRK-UITAMQMPSA-N	-1	1	312.358	3.104	20	50		DGGDMM