smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc2c(cc1Cl)S[C@H](C(C#N)C#N)NS2(=O)=O	ZINC000003611283	181040744	/nfs/dbraw/zinc/04/07/44/181040744.db2.gz	WQQIRMZPZYGPDN-LLVKDONJSA-N	0	2	313.791	2.022	1	30		DEEFLN
CCC(=O)Oc1ccc(C/C(=N\O)c2ccc(O)cc2O)o1	ZINC000017722578	182085233	/nfs/dbraw/zinc/08/52/33/182085233.db2.gz	WUOVOMDOKHRJIO-FOWTUZBSSA-N	0	2	305.286	2.427	1	30		DEEFLN
CCCCCCCCCCOc1c(O)oc([C@H](O)CO)c1O	ZINC000101349161	193811521	/nfs/dbraw/zinc/81/15/21/193811521.db2.gz	XNKNIZUREBVAHU-OCCSQVGLSA-N	0	2	316.394	2.192	1	30		DEEFLN
COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1	ZINC000003875285	181051043	/nfs/dbraw/zinc/05/10/43/181051043.db2.gz	JOFTYVPERBCMPJ-MBUFOBGISA-N	0	2	322.316	2.480	1	30	in-vitro	DEEFLN
CCC#CCOc1nc2oc(=O)cc(CCC(C)C)c2c(=O)[nH]1	ZINC000082158153	185174224	/nfs/dbraw/zinc/17/42/24/185174224.db2.gz	GDZCWEUOFZPQMY-UHFFFAOYSA-N	0	2	316.357	2.257	1	30		DEEFLN
C[C@@H]1OC2=C(C(=O)C(=N)c3c(O)c(O)cc(C=O)c32)C1(C)C	ZINC000072142823	191048827	/nfs/dbraw/zinc/04/88/27/191048827.db2.gz	LCSBVTRDUJHTLY-LURJTMIESA-N	0	2	301.298	2.017	1	30		DEEFLN
COc1ccc(C=NNc2[nH]c(=S)nc3[nH]ncc32)cc1	ZINC000005889136	181293503	/nfs/dbraw/zinc/29/35/03/181293503.db2.gz	NLYLVALOXALOIP-MKMNVTDBSA-N	0	2	300.347	2.470	1	30		DEEFLN
O=C([O-])[C@H](CS)Nc1c2ccccc2[n+](O)c2ccccc21	ZINC000017193675	182079359	/nfs/dbraw/zinc/07/93/59/182079359.db2.gz	REGHESGBDRWOIN-LBPRGKRZSA-N	0	2	314.366	2.421	1	30		DEEFLN
CCC#CCOc1nc2oc(=O)cc(CCC3CC3)c2c(=O)[nH]1	ZINC000073224694	191296023	/nfs/dbraw/zinc/29/60/23/191296023.db2.gz	MFDZQYLWYJZGPT-UHFFFAOYSA-N	0	2	314.341	2.423	1	30		DEEFLN
Cc1cc(O)c(C(=O)/C=C/c2ccccc2[N+](=O)[O-])c(=O)o1	ZINC000006542697	181352484	/nfs/dbraw/zinc/35/24/84/181352484.db2.gz	BAPDECZCBNMSSM-VOTSOKGWSA-N	0	2	301.254	2.458	1	30		DEEFLN
CCCCCCCCCCOc1c(O)oc([C@@H](O)CO)c1O	ZINC000101349166	193811509	/nfs/dbraw/zinc/81/15/09/193811509.db2.gz	XNKNIZUREBVAHU-GXTWGEPZSA-N	0	2	316.394	2.192	1	30		DEEFLN
COc1cccc2c1C(=O)c1c(OC)cc(/C=N/O)cc1C2=O	ZINC000095590077	185382067	/nfs/dbraw/zinc/38/20/67/185382067.db2.gz	AHMYMRZBFMJZCL-QGMBQPNBSA-N	0	2	311.293	2.287	1	30		DEEFLN
COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1	ZINC000003875287	181051013	/nfs/dbraw/zinc/05/10/13/181051013.db2.gz	JOFTYVPERBCMPJ-XEVXXXDWSA-N	0	2	322.316	2.480	1	30	in-vitro	DEEFLN
CC(C)(O[N+](=O)[O-])[C@H]1CC2=C(O1)C(=O)c1ccccc1C2=O	ZINC000040753868	183129251	/nfs/dbraw/zinc/12/92/51/183129251.db2.gz	XSDSYJPLPOKHMY-LLVKDONJSA-N	0	2	303.270	2.096	1	30		DEEFLN
CC(C)(O[N+](=O)[O-])[C@@H]1CC2=C(O1)C(=O)c1ccccc1C2=O	ZINC000040753865	183129694	/nfs/dbraw/zinc/12/96/94/183129694.db2.gz	XSDSYJPLPOKHMY-NSHDSACASA-N	0	2	303.270	2.096	1	30		DEEFLN
Cc1cc2c(cc1Cl)S[C@@H](C(C#N)C#N)NS2(=O)=O	ZINC000003611282	181040587	/nfs/dbraw/zinc/04/05/87/181040587.db2.gz	WQQIRMZPZYGPDN-NSHDSACASA-N	0	2	313.791	2.022	1	30		DEEFLN
O=C([O-])[C@@H](CS)Nc1c2ccccc2[n+](O)c2ccccc21	ZINC000005614371	181264107	/nfs/dbraw/zinc/26/41/07/181264107.db2.gz	REGHESGBDRWOIN-GFCCVEGCSA-N	0	2	314.366	2.421	1	30		DEEFLN
CCOC(=O)C(=O)C=CC(C(=O)OCC)C(=O)c1ccccc1	ZINC000100661398	193803062	/nfs/dbraw/zinc/80/30/62/193803062.db2.gz	YWDKZFYCWMENOP-JLEYVSIISA-N	0	2	318.325	2.364	1	30		DEEFLN
CCOC(=O)C(=O)C=CC(C(=O)OCC)=C(O)c1ccccc1	ZINC000100661398	193803064	/nfs/dbraw/zinc/80/30/64/193803064.db2.gz	YWDKZFYCWMENOP-JLEYVSIISA-N	0	2	318.325	2.364	1	30		DEEFLN
CC(=O)O[C@@H]1CC2=C(OC1(C)C)c1ccccc1C(=O)C2=O	ZINC000014715455	181967004	/nfs/dbraw/zinc/96/70/04/181967004.db2.gz	UDKAEGOCRYOBCI-CYBMUJFWSA-N	0	2	300.310	2.294	1	30		DEEFLN