smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](NC(=O)[C@H](C)O[C@H]([C@H](O)[C@H](O)CO)[C@H](O)C=O)C(=O)[O-]	ZINC000005567064	299223456	/nfs/dbraw/zinc/22/34/56/299223456.db2.gz	HRCMWWQKQWVSDW-JAJCVEGXSA-N	-1	0	323.298	-3.377	40	30		DAEBRM
C[C@@H](O[C@H]([C@H](O)[C@H](O)CO)[C@H](O)C=O)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000005567062	296208314	/nfs/dbraw/zinc/20/83/14/296208314.db2.gz	HRCMWWQKQWVSDW-LIKBTPFBSA-N	-1	0	323.298	-3.377	40	30		DAEBRM
COC(=O)[C@]1(CS(C)(=O)=O)NC(=S)NC([O-])=C1C#N	ZINC000006385097	291982006	/nfs/dbraw/zinc/98/20/06/291982006.db2.gz	LVEXBWMXBXDWJX-SSDLBLMSSA-N	-1	0	305.337	-1.913	40	30		DAEBRM
C#CC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000002560994	372765210	/nfs/dbraw/zinc/76/52/10/372765210.db2.gz	HVSFTYKXDFXWDF-CIUDSAMLSA-N	-1	0	313.310	-1.724	40	30		DAEBRM
CS(=O)(=O)OC[C@@H]1O[C@@H](n2ncc(=O)[n-]c2=O)[C@@H](O)[C@H]1O	ZINC000005385559	372767034	/nfs/dbraw/zinc/76/70/34/372767034.db2.gz	QEQFJLUSKCCIHL-YDLFOAGRSA-N	-1	0	323.283	-3.473	40	30		DAEBRM
COC(=O)[C@@]1(CS(C)(=O)=O)NC(=S)NC([O-])=C1C#N	ZINC000006384917	291675415	/nfs/dbraw/zinc/67/54/15/291675415.db2.gz	LVEXBWMXBXDWJX-ANLVUFKYSA-N	-1	0	305.337	-1.913	40	30		DAEBRM
COC(=O)[C@]1(CS(C)(=O)=O)NC(=S)NC([O-])=C1C#N	ZINC000006385065	409322600	/nfs/dbraw/zinc/32/26/00/409322600.db2.gz	LVEXBWMXBXDWJX-MLUIRONXSA-N	-1	0	305.337	-1.913	40	30		DAEBRM
CN1/C(=N/C(=O)COCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000032508439	523671359	/nfs/dbraw/zinc/67/13/59/523671359.db2.gz	CHBMUFADZZGSGT-WUGLCGRSSA-N	-1	0	322.364	-1.186	40	30		DAEBRM
O=S(=O)([O-])CCCC1S(=O)(=O)OCCOS1(=O)=O	ZINC000073293961	191301007	/nfs/dbraw/zinc/30/10/07/191301007.db2.gz	SIZBJFNCINRVPB-UHFFFAOYSA-N	-1	0	324.354	-1.313	40	30		DAEBRM
N#Cc1nn(-c2ccc(C=NNC(N)=S)cc2)c(=O)[n-]c1=O	ZINC000005297375	181227157	/nfs/dbraw/zinc/22/71/57/181227157.db2.gz	HARKBXBNBPTENZ-GIDUJCDVSA-N	-1	0	315.318	-1.040	40	30		DAEBRM
C[C@@H](NC(=O)[C@H](C)O[C@H]([C@H](O)[C@H](O)CO)[C@H](O)C=O)C(=O)[O-]	ZINC000008651706	296099631	/nfs/dbraw/zinc/09/96/31/296099631.db2.gz	HRCMWWQKQWVSDW-AFNXEJLXSA-N	-1	0	323.298	-3.377	40	30		DAEBRM
COC(=O)[C@@]1(CS(C)(=O)=O)NC(=S)NC([O-])=C1C#N	ZINC000006384947	372768748	/nfs/dbraw/zinc/76/87/48/372768748.db2.gz	LVEXBWMXBXDWJX-CDUCUWFYSA-N	-1	0	305.337	-1.913	40	30		DAEBRM
CN1/C(=N/C(=O)COCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000032508438	523672433	/nfs/dbraw/zinc/67/24/33/523672433.db2.gz	CHBMUFADZZGSGT-XPCXPVLXSA-N	-1	0	322.364	-1.186	40	30		DAEBRM
CN1/C(=N/C(=O)COCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000032508437	372789754	/nfs/dbraw/zinc/78/97/54/372789754.db2.gz	CHBMUFADZZGSGT-CTINXRADSA-N	-1	0	322.364	-1.186	40	30		DAEBRM
CS(=O)(=O)OC[C@H]1O[C@@H](n2ncc(=O)[n-]c2=O)[C@@H](O)[C@@H]1O	ZINC000005385560	181237349	/nfs/dbraw/zinc/23/73/49/181237349.db2.gz	QEQFJLUSKCCIHL-CCXZUQQUSA-N	-1	0	323.283	-3.473	40	30		DAEBRM
C[C@@H](NC(=O)[C@@H](C)O[C@H]([C@H](O)[C@H](O)CO)[C@H](O)C=O)C(=O)[O-]	ZINC000008651705	296094113	/nfs/dbraw/zinc/09/41/13/296094113.db2.gz	HRCMWWQKQWVSDW-BHQVJMJVSA-N	-1	0	323.298	-3.377	40	30		DAEBRM
CN1/C(=N/C(=O)COCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000032508440	523672922	/nfs/dbraw/zinc/67/29/22/523672922.db2.gz	CHBMUFADZZGSGT-APNCMJAKSA-N	-1	0	322.364	-1.186	40	30		DAEBRM
O=C(NC(=O)C([N+](=O)[O-])=[N+]([O-])[O-])NC(=O)N1CCOCC1	ZINC000096675100	256557490	/nfs/dbraw/zinc/55/74/90/256557490.db2.gz	IYCQSSILVXVYJP-UHFFFAOYSA-N	-1	0	305.203	-2.161	40	30		DAEBRM
CS(=O)(=O)OC[C@@H]1O[C@@H](n2ncc(=O)[n-]c2=O)[C@@H](O)[C@@H]1O	ZINC000005385561	181237314	/nfs/dbraw/zinc/23/73/14/181237314.db2.gz	QEQFJLUSKCCIHL-VXUIKNBNSA-N	-1	0	323.283	-3.473	40	30		DAEBRM
N#CC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)C[NH3+])C(=O)[O-]	ZINC000002561016	303157253	/nfs/dbraw/zinc/15/72/53/303157253.db2.gz	HFTOYZJDQMYPJK-BQBZGAKWSA-N	-1	0	300.271	-2.222	40	30		DAEBRM
CS(=O)(=O)OC[C@H]1O[C@@H](n2ncc(=O)[n-]c2=O)[C@@H](O)[C@H]1O	ZINC000005385557	181236973	/nfs/dbraw/zinc/23/69/73/181236973.db2.gz	QEQFJLUSKCCIHL-YDKYIBAVSA-N	-1	0	323.283	-3.473	40	30		DAEBRM
Cn1c([O-])c(N=C2C(=O)N(C)C(=O)N(C)C2=O)c(=O)n(C)c1=O	ZINC000002522650	372763923	/nfs/dbraw/zinc/76/39/23/372763923.db2.gz	WZLSCPQYGQDGRG-UHFFFAOYSA-N	-1	0	323.265	-2.088	40	30		DAEBRM