smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CNC(=O)C/N=C/c1cc(Br)ccc1[O-]	ZINC000584624037	337375174	/nfs/dbraw/zinc/37/51/74/337375174.db2.gz	VVVLSWYZCFVRNX-YIXHJXPBSA-N	-2	3	315.123	0.774	10	30		DCEEHL
C=CC[C@@H]([N-]S(=O)(=O)c1ccsc1C(=O)OC)C(=O)[O-]	ZINC000159600900	277881786	/nfs/dbraw/zinc/88/17/86/277881786.db2.gz	AIKWYQWMCOJTMU-SSDOTTSWSA-N	-2	3	319.360	0.842	10	30		DCEEHL
C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cn(CC)c(C)n1	ZINC000556714869	416716324	/nfs/dbraw/zinc/71/63/24/416716324.db2.gz	XNAPTBZCXSANPW-JTQLQIEISA-N	-2	3	301.368	0.909	10	30		DCEEHL
N#Cc1ccc(C(=O)N2CCC[C@@]3(C2)NC(=O)[N-]C3=O)cc1[O-]	ZINC000447756941	417024614	/nfs/dbraw/zinc/02/46/14/417024614.db2.gz	HNGADCTXUIYKFB-HNNXBMFYSA-N	-2	3	314.301	0.078	10	30		DCEEHL
Cn1cc(C#N)c(=NC(=O)N=c2cc([C@@H]3CCCO3)[n-][nH]2)[n-]1	ZINC000619320051	397118869	/nfs/dbraw/zinc/11/88/69/397118869.db2.gz	ACDYHVAYDOWKNU-JTQLQIEISA-N	-2	3	301.310	0.354	10	30		DCEEHL
CC#CC[C@H]([N-]S(=O)(=O)c1cnccc1OCC)C(=O)[O-]	ZINC000574089974	417478877	/nfs/dbraw/zinc/47/88/77/417478877.db2.gz	SDIHCLHCBHWJFG-JTQLQIEISA-N	-2	3	312.347	0.625	10	30		DCEEHL
C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1ccc(C#N)cc1Cl)C(=O)[O-]	ZINC000126026689	395909488	/nfs/dbraw/zinc/90/94/88/395909488.db2.gz	MYEFEHQFHLZJMJ-LHLIQPBNSA-N	-2	3	318.738	0.324	10	30		DCEEHL
C#CCO[N-]C(=O)[C@H](C)[N-]S(=O)(=O)c1ccccc1F	ZINC000291192809	415829467	/nfs/dbraw/zinc/82/94/67/415829467.db2.gz	GVFHCKOSKRUCFO-VIFPVBQESA-N	-2	3	300.311	0.174	10	30		DCEEHL
CC#CC[C@@H]([N-]S(=O)(=O)c1cnccc1OCC)C(=O)[O-]	ZINC000574089979	417478103	/nfs/dbraw/zinc/47/81/03/417478103.db2.gz	SDIHCLHCBHWJFG-SNVBAGLBSA-N	-2	3	312.347	0.625	10	30		DCEEHL
N#Cc1cc([O-])cc(C(=O)N2CCC[C@]3(C2)NC(=O)[N-]C3=O)c1	ZINC000619147703	397092083	/nfs/dbraw/zinc/09/20/83/397092083.db2.gz	SGPYWIZRVWMJPF-OAHLLOKOSA-N	-2	3	314.301	0.078	10	30		DCEEHL
O=C1[N-]C(=O)c2cc(-c3ccc(CN=Nc4nnn[n-]4)o3)ccc21	ZINC000005678241	181271516	/nfs/dbraw/zinc/27/15/16/181271516.db2.gz	PORRJFYRHDKTNK-UUASQNMZSA-N	-2	3	323.272	0.789	10	30		DCEEHL
O=C1[N-]C(=O)c2cc(-c3ccc(CN=Nc4nn[n-]n4)o3)ccc21	ZINC000005678241	181271518	/nfs/dbraw/zinc/27/15/18/181271518.db2.gz	PORRJFYRHDKTNK-UUASQNMZSA-N	-2	3	323.272	0.789	10	30		DCEEHL
CC#CC[C@@H]([N-]S(=O)(=O)c1c(C)nn(C)c1Cl)C(=O)[O-]	ZINC000275015181	212074889	/nfs/dbraw/zinc/07/48/89/212074889.db2.gz	NWSRBVHFPZYWED-MRVPVSSYSA-N	-2	3	319.770	0.527	10	30		DCEEHL
N#Cc1ccc(C(=O)N2CCC[C@]3(C2)NC(=O)[N-]C3=O)cc1[O-]	ZINC000447756942	417023925	/nfs/dbraw/zinc/02/39/25/417023925.db2.gz	HNGADCTXUIYKFB-OAHLLOKOSA-N	-2	3	314.301	0.078	10	30		DCEEHL
C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cn(CC)c(C)n1	ZINC000556714870	331727138	/nfs/dbraw/zinc/72/71/38/331727138.db2.gz	XNAPTBZCXSANPW-SNVBAGLBSA-N	-2	3	301.368	0.909	10	30		DCEEHL
N#Cc1cc([O-])cc(C(=O)N2CCC[C@@]3(C2)NC(=O)[N-]C3=O)c1	ZINC000619147702	397091842	/nfs/dbraw/zinc/09/18/42/397091842.db2.gz	SGPYWIZRVWMJPF-HNNXBMFYSA-N	-2	3	314.301	0.078	10	30		DCEEHL
Cn1cc(C#N)c(=NC(=O)N=c2cc([C@H]3CCCO3)[n-][nH]2)[n-]1	ZINC000619320052	397118558	/nfs/dbraw/zinc/11/85/58/397118558.db2.gz	ACDYHVAYDOWKNU-SNVBAGLBSA-N	-2	3	301.310	0.354	10	30		DCEEHL
C=C[C@@H]1OCC[C@H]1C[N-]S(=O)(=O)c1csnc1C(=O)[O-]	ZINC000516461300	338012941	/nfs/dbraw/zinc/01/29/41/338012941.db2.gz	NRPKIVVOGLRANM-YUMQZZPRSA-N	-2	3	318.376	0.711	10	30		DCEEHL
CC#CC[C@H]([N-]S(=O)(=O)c1c(C)nn(C)c1Cl)C(=O)[O-]	ZINC000275015184	212074810	/nfs/dbraw/zinc/07/48/10/212074810.db2.gz	NWSRBVHFPZYWED-QMMMGPOBSA-N	-2	3	319.770	0.527	10	30		DCEEHL
C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1cc(C#N)ccc1Cl)C(=O)[O-]	ZINC000160684440	525848834	/nfs/dbraw/zinc/84/88/34/525848834.db2.gz	NAFRCCHGPSZAPJ-LHLIQPBNSA-N	-2	3	318.738	0.324	10	30		DCEEHL
C=CC[C@H]([N-]S(=O)(=O)c1ccsc1C(=O)OC)C(=O)[O-]	ZINC000159600767	416007360	/nfs/dbraw/zinc/00/73/60/416007360.db2.gz	AIKWYQWMCOJTMU-ZETCQYMHSA-N	-2	3	319.360	0.842	10	30		DCEEHL
C=C[C@@H]1OCC[C@H]1C[N-]S(=O)(=O)c1ccc(C(=O)[O-])o1	ZINC000567794459	417067911	/nfs/dbraw/zinc/06/79/11/417067911.db2.gz	XTVPAXQRJLVWKX-IUCAKERBSA-N	-2	3	301.320	0.847	10	30		DCEEHL