smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(CCC#N)S(=O)(=O)c1ccc2ncc(C(=O)NC[C@@H]3CCCO3)c([O-])c2c1	ZINC000004687675	558898473	/nfs/dbraw/zinc/89/84/73/558898473.db2.gz	FBXKLTICKRRAHO-ZDUSSCGKSA-N	-1	3	418.475	0.971	50	30		HCEAHM
CN(CCC#N)S(=O)(=O)c1ccc2ncc(C(=O)NC[C@H]3CCCO3)c([O-])c2c1	ZINC000004687679	558898457	/nfs/dbraw/zinc/89/84/57/558898457.db2.gz	FBXKLTICKRRAHO-CYBMUJFWSA-N	-1	3	418.475	0.971	50	30		HCEAHM
Cn1c2nc(NN=Cc3cc(Br)ccc3[O-])n(CCO)c2c(=O)[nH]c1=O	ZINC000006444780	557702716	/nfs/dbraw/zinc/70/27/16/557702716.db2.gz	UOINJJMHCWVLBV-REZTVBANSA-N	-1	3	423.227	0.330	50	30		HCEAHM
CCOC(=O)N1CCN(C(=O)COC(=O)c2c([O-])coc2Nc2ccccc2)CC1	ZINC000006653996	569082721	/nfs/dbraw/zinc/08/27/21/569082721.db2.gz	MHSKASIXNHMFRH-UHFFFAOYSA-N	-1	3	417.418	0.753	50	30		HCEAHM
CCOC(=O)N1CCN(C(=O)COC(=O)C2=C([O-])COC2=Nc2ccccc2)CC1	ZINC000006653996	569082720	/nfs/dbraw/zinc/08/27/20/569082720.db2.gz	MHSKASIXNHMFRH-UHFFFAOYSA-N	-1	3	417.418	0.753	50	30		HCEAHM
COc1cc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc(Cl)c1[O-]	ZINC000009311020	571247167	/nfs/dbraw/zinc/24/71/67/571247167.db2.gz	CZPDVIDHYUUXAC-UFWORHAWSA-N	-1	3	422.829	0.240	50	30		HCEAHM
COc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc(Cl)c1[O-]	ZINC000009311020	571247165	/nfs/dbraw/zinc/24/71/65/571247165.db2.gz	CZPDVIDHYUUXAC-UFWORHAWSA-N	-1	3	422.829	0.240	50	30		HCEAHM
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)N[O-])s2)cc1	ZINC000012237010	569319932	/nfs/dbraw/zinc/31/99/32/569319932.db2.gz	XZPZOQWNDYUBHF-UHFFFAOYSA-N	-1	3	417.494	0.638	50	30		HCEAHM
O=C([O-])CC1S/C(=N\NC2=c3ccccc3=NC2=O)N(c2ccc(O)cc2)C1=O	ZINC000013154214	558524303	/nfs/dbraw/zinc/52/43/03/558524303.db2.gz	YOUGLIOPAOBOSP-RPIBDXEDSA-N	-1	3	410.411	0.144	50	30		HCEAHM
O=C([O-])CC1S/C(=N\NC2=c3ccccc3=NC2=O)N(c2ccc(O)cc2)C1=O	ZINC000013154215	558524342	/nfs/dbraw/zinc/52/43/42/558524342.db2.gz	YOUGLIOPAOBOSP-CINSFREOSA-N	-1	3	410.411	0.144	50	30		HCEAHM
C#CCNS(=O)(=O)c1cccc(C(=O)[N-]N2C(=O)NC3(CCC(C)CC3)C2=O)c1	ZINC000014701173	569003272	/nfs/dbraw/zinc/00/32/72/569003272.db2.gz	XZXHZQAOQBCQFL-UHFFFAOYSA-N	-1	3	418.475	0.744	50	30		HCEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(c2ncnc3c2cnn3C)CC1	ZINC000014853634	560871327	/nfs/dbraw/zinc/87/13/27/560871327.db2.gz	NSZGQSCDFJYRSM-UHFFFAOYSA-N	-1	3	420.477	0.822	50	30		HCEAHM
COc1cc(/C=N/[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1OCC(N)=O	ZINC000017087867	558816780	/nfs/dbraw/zinc/81/67/80/558816780.db2.gz	XMLTWCJOKYCACU-GIJQJNRQSA-N	-1	3	408.392	0.780	50	30		HCEAHM
CCCCn1c(=O)[n-]nc1SCC(=O)N1CCN(c2oc(C)nc2C#N)CC1	ZINC000031917359	521357438	/nfs/dbraw/zinc/35/74/38/521357438.db2.gz	NZWNRPGJEYKFMK-UHFFFAOYSA-N	-1	3	405.484	0.981	50	30		HCEAHM
O=C([O-])CC1S/C(=N/NC2=c3ccccc3=NC2=O)N(c2ccc(O)cc2)C1=O	ZINC000033414305	527631415	/nfs/dbraw/zinc/63/14/15/527631415.db2.gz	YOUGLIOPAOBOSP-JJTBQNNYSA-N	-1	3	410.411	0.144	50	30		HCEAHM
O=C([O-])CC1S/C(=N/NC2=c3ccccc3=NC2=O)N(c2ccc(O)cc2)C1=O	ZINC000033414306	527637205	/nfs/dbraw/zinc/63/72/05/527637205.db2.gz	YOUGLIOPAOBOSP-YMVIQGDUSA-N	-1	3	410.411	0.144	50	30		HCEAHM
C#CC[C@H]([N-]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br)C(N)=O	ZINC000095441219	568610554	/nfs/dbraw/zinc/61/05/54/568610554.db2.gz	CLVWQVZJRSKPPC-JTQLQIEISA-N	-1	3	409.283	0.008	50	30		HCEAHM
C#CC[C@@H]([N-]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br)C(N)=O	ZINC000095441220	568610589	/nfs/dbraw/zinc/61/05/89/568610589.db2.gz	CLVWQVZJRSKPPC-SNVBAGLBSA-N	-1	3	409.283	0.008	50	30		HCEAHM
CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N(C)[C@]2(C#N)CCOC2)c(OC)c1	ZINC000095944055	568662919	/nfs/dbraw/zinc/66/29/19/568662919.db2.gz	FZFDAUKJEPRDNH-HNNXBMFYSA-N	-1	3	403.482	0.760	50	30		HCEAHM
CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N(C)[C@@]2(C#N)CCOC2)c(OC)c1	ZINC000095944056	568662933	/nfs/dbraw/zinc/66/29/33/568662933.db2.gz	FZFDAUKJEPRDNH-OAHLLOKOSA-N	-1	3	403.482	0.760	50	30		HCEAHM
C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C)C[C@@H]32)C(=O)[N-]C1=S	ZINC000169678480	569126033	/nfs/dbraw/zinc/12/60/33/569126033.db2.gz	LTTDPBPLIGUJHN-DNVCBOLYSA-N	-1	3	415.475	0.687	50	30		HCEAHM
C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C)C[C@@H]32)C(=O)[N-]C1=S	ZINC000169678481	569126007	/nfs/dbraw/zinc/12/60/07/569126007.db2.gz	LTTDPBPLIGUJHN-BEFAXECRSA-N	-1	3	415.475	0.687	50	30		HCEAHM