smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CC1=C2CCSC[C@@H]2[C@H](c2cccs2)C(C#N)(C#N)C1=N	ZINC000002185027	264020537	/nfs/dbraw/zinc/02/05/37/264020537.db2.gz	CCKWFVSTTBMJRJ-GXTWGEPZSA-N	0	1	324.434	2.905	50	50		DFGAMN
C=CCOC(=O)C1=C(C)NC(S)=C(C#N)[C@H]1c1ccco1	ZINC000019827446	263970404	/nfs/dbraw/zinc/97/04/04/263970404.db2.gz	XLZUCGIJCOLHCG-ZDUSSCGKSA-N	0	1	302.355	2.635	50	50		DFGAMN
COc1ccc(N=CC(C#N)S(=O)(=O)c2ccccc2)cc1	ZINC000044842211	264002356	/nfs/dbraw/zinc/00/23/56/264002356.db2.gz	DQIZDHKYFPVTTM-FOWTUZBSSA-N	0	1	314.366	2.946	50	50		DFGAMN
N#CC1=C2CCSC[C@@H]2[C@@H](c2cccs2)C(C#N)(C#N)C1=N	ZINC000002185028	264021447	/nfs/dbraw/zinc/02/14/47/264021447.db2.gz	CCKWFVSTTBMJRJ-JSGCOSHPSA-N	0	1	324.434	2.905	50	50		DFGAMN
N#CC1=C2CCSC[C@H]2[C@H](c2cccs2)C(C#N)(C#N)C1=N	ZINC000002185025	264019912	/nfs/dbraw/zinc/01/99/12/264019912.db2.gz	CCKWFVSTTBMJRJ-TZMCWYRMSA-N	0	1	324.434	2.905	50	50		DFGAMN
C[C@@]1(c2ccc(Cl)cc2)C(C#N)=C(N)NC(S)=C1C#N	ZINC000003189285	264006300	/nfs/dbraw/zinc/00/63/00/264006300.db2.gz	OSGVFDMJOBPUKG-CQSZACIVSA-N	0	1	302.790	2.560	50	50		DFGAMN
N#C/C(=C\c1ccc(O)c(Cl)c1)C(=O)NCc1ccco1	ZINC000000563952	264018510	/nfs/dbraw/zinc/01/85/10/264018510.db2.gz	DWMBDOAIXZVAOH-IZZDOVSWSA-N	0	1	302.717	2.862	50	50		DFGAMN
N#CC1=C2CCSC[C@@H]2[C@H](c2ccccc2)C(C#N)(C#N)C1=N	ZINC000023410400	264020092	/nfs/dbraw/zinc/02/00/92/264020092.db2.gz	RXTFAAXINIBMQQ-HOTGVXAUSA-N	0	1	318.405	2.843	50	50		DFGAMN
N#CC(C=C1C=CC=[NH+]1)=C1NC(c2ccc(O)cc2[O-])=CS1	ZINC000008709352	264020650	/nfs/dbraw/zinc/02/06/50/264020650.db2.gz	IYOPZCCCGVKRFN-WJYDFUCJSA-N	0	1	309.350	2.992	50	50		DFGAMN
N#CC1=C2CCSC[C@H]2[C@@H](c2cccs2)C(C#N)(C#N)C1=N	ZINC000002185026	264021538	/nfs/dbraw/zinc/02/15/38/264021538.db2.gz	CCKWFVSTTBMJRJ-OCCSQVGLSA-N	0	1	324.434	2.905	50	50		DFGAMN
N#CC1=C2CCSC[C@H]2[C@H](c2ccccc2)C(C#N)(C#N)C1=N	ZINC000023410402	264019862	/nfs/dbraw/zinc/01/98/62/264019862.db2.gz	RXTFAAXINIBMQQ-CVEARBPZSA-N	0	1	318.405	2.843	50	50		DFGAMN
N#CC1=C2CCSC[C@@H]2[C@@H](c2ccccc2)C(C#N)(C#N)C1=N	ZINC000023410395	264020546	/nfs/dbraw/zinc/02/05/46/264020546.db2.gz	RXTFAAXINIBMQQ-JKSUJKDBSA-N	0	1	318.405	2.843	50	50		DFGAMN
C/C=C1/C[N@H+]2CC[C@@]34c5cccc(O)c5NC3=C(C=O)[C@H]1C[C@H]24	ZINC000004311730	181096114	/nfs/dbraw/zinc/09/61/14/181096114.db2.gz	JDOFCMASVRMYJU-BPRUDDEBSA-N	0	1	308.381	2.563	50	50		DFGAMN
O=C(NN=Cc1ccccc1[N+](=O)[O-])c1cc(Cl)ccc1O	ZINC000252498029	542947729	/nfs/dbraw/zinc/94/77/29/542947729.db2.gz	JCQGPUSPTUWJAW-UHFFFAOYSA-N	0	1	319.704	2.718	50	50		DFGAMN
N#CC1=C(N)NC(S)=C(C#N)[C@@H]1c1cccc2ccccc21	ZINC000004786321	264021360	/nfs/dbraw/zinc/02/13/60/264021360.db2.gz	HMJXTGDESNFHMH-OAHLLOKOSA-N	0	1	304.378	2.885	50	50		DFGAMN
N#CC1=C2CCSC[C@H]2[C@@H](c2ccccc2)C(C#N)(C#N)C1=N	ZINC000023410397	264020199	/nfs/dbraw/zinc/02/01/99/264020199.db2.gz	RXTFAAXINIBMQQ-HZPDHXFCSA-N	0	1	318.405	2.843	50	50		DFGAMN
N#CC1=C(N)NC(S)=C(C#N)[C@H]1c1cccc2ccccc21	ZINC000004786322	264021755	/nfs/dbraw/zinc/02/17/55/264021755.db2.gz	HMJXTGDESNFHMH-HNNXBMFYSA-N	0	1	304.378	2.885	50	50		DFGAMN