smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C/c1cccn1-c1cccc([N+](=O)[O-])c1	ZINC000001125137	194035684	/nfs/dbraw/zinc/03/56/84/194035684.db2.gz	FXCGQHBSLDZMEG-LDADJPATSA-N	-1	0	453.252	3.609	10	10		JHCERM
C[C@@H]1CN(c2ccc(OC(F)(F)F)cc2)C[C@H](C)N1S(=O)(=O)c1cccc2c1C[C@@H](C(=O)[O-])C2	ZINC000034894474	525067447	/nfs/dbraw/zinc/06/74/47/525067447.db2.gz	FNUIAXIWDUBUGM-UXLLHSPISA-N	-1	0	498.523	3.673	10	10	investigational	JHCERM
O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C2\C(=O)Nc3ccc(Br)cc32)SC1=S	ZINC000001788185	194140755	/nfs/dbraw/zinc/14/07/55/194140755.db2.gz	IQVADJFHSOSTEW-BSZDNMLHSA-N	-1	0	489.372	3.669	10	10		JHCERM
CC(C)CNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CCCCCC(=O)[O-])C1=O	ZINC000033629160	519749620	/nfs/dbraw/zinc/74/96/20/519749620.db2.gz	FDBIDXHECMRYCJ-FOWTUZBSSA-N	-1	0	474.608	3.609	10	10		JHCERM
COc1cc(/C=C2/C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1O	ZINC000033399375	521946733	/nfs/dbraw/zinc/94/67/33/521946733.db2.gz	RHCIVYCCIKGWQS-WMZJFQQLSA-N	-1	0	458.095	3.932	10	10		JHCERM
O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C2\C(=O)Nc3ccc(Br)cc32)SC1=S	ZINC000001788187	194140774	/nfs/dbraw/zinc/14/07/74/194140774.db2.gz	IQVADJFHSOSTEW-HDUPEWFZSA-N	-1	0	489.372	3.669	10	10		JHCERM
O=C([O-])CN1C(=O)/C(=C/c2ccc(-c3ccc(I)cc3)o2)SC1=S	ZINC000003044021	194216010	/nfs/dbraw/zinc/21/60/10/194216010.db2.gz	MDBKPDBIBPQOHO-QPEQYQDCSA-N	-1	0	471.297	3.837	10	10		JHCERM
COc1cc(Br)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c1O	ZINC000016194939	522024676	/nfs/dbraw/zinc/02/46/76/522024676.db2.gz	LLYCZPPUEXWITN-QPEQYQDCSA-N	-1	0	467.728	3.648	10	10		JHCERM
O=C([O-])CCN1C(=O)/C(=C2\C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S	ZINC000033341927	527590663	/nfs/dbraw/zinc/59/06/63/527590663.db2.gz	XBHGKWUACLKKQC-ISLYRVAYSA-N	-1	0	458.948	3.933	10	10		JHCERM
O=C1/C(=C/c2ccc(Br)cc2)SC(=S)N1[N-]S(=O)(=O)c1ccccc1	ZINC000001300995	194082615	/nfs/dbraw/zinc/08/26/15/194082615.db2.gz	DMGRPZIUVKNGBN-UVTDQMKNSA-N	-1	0	455.380	3.544	10	10		JHCERM
COC(=O)COc1ccccc1C=C1C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O	ZINC000059198631	195395090	/nfs/dbraw/zinc/39/50/90/195395090.db2.gz	HMJMYKSRBNPITH-XNTDXEJSSA-N	-1	0	475.320	3.673	10	10		JHCERM
CCOC(=O)COc1ccccc1C=C1C(=O)[N-]C(=O)N(c2cccc(Br)c2)C1=O	ZINC000033417611	520808241	/nfs/dbraw/zinc/80/82/41/520808241.db2.gz	PUQCXJNYQOKZBC-YBEGLDIGSA-N	-1	0	473.279	3.898	10	10		JHCERM
CCOc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1OC	ZINC000033374777	520849765	/nfs/dbraw/zinc/84/97/65/520849765.db2.gz	LYARCKUBPSHRNK-GZTJUZNOSA-N	-1	0	459.505	3.548	10	10		JHCERM
O=C([O-])[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1C=Cc1cc(O)c(O)cc1O2	ZINC000040873155	563151615	/nfs/dbraw/zinc/15/16/15/563151615.db2.gz	AVGRZVZQTALJJF-VURDRKPISA-N	-1	0	492.436	3.743	10	10	biogenic,in-vitro	JHCERM
O=C1[N-]C(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)/C1=C\c1ccc(Cl)cc1	ZINC000003104257	194226167	/nfs/dbraw/zinc/22/61/67/194226167.db2.gz	WSIKCTXNWSPIST-QPEQYQDCSA-N	-1	0	473.238	3.981	10	10		JHCERM
CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C\c3ccc(OCCc4ccccc4)c(OC)c3)C2=O)cc1	ZINC000033458281	521489515	/nfs/dbraw/zinc/48/95/15/521489515.db2.gz	PSPFVBOHJZYOCA-HAVVHWLPSA-N	-1	0	486.524	3.955	10	10		JHCERM
COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O	ZINC000034388165	563113480	/nfs/dbraw/zinc/11/34/80/563113480.db2.gz	BEDQUUBBDQKKCL-KGENOOAVSA-N	-1	0	481.464	3.998	10	10		JHCERM
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OC	ZINC000033321614	521960407	/nfs/dbraw/zinc/96/04/07/521960407.db2.gz	PTEBQHUEKPGISI-QPEQYQDCSA-N	-1	0	496.232	3.954	10	10		JHCERM
CCOC(=O)COc1ccc(Br)cc1/C=C1\C(=O)N(c2ccc(C(=O)[O-])cc2)N=C1C	ZINC000013914190	520800761	/nfs/dbraw/zinc/80/07/61/520800761.db2.gz	UMOWWXRQSSXTIP-WQRHYEAKSA-N	-1	0	487.306	3.895	10	10		JHCERM
COc1cc(/C=C2\C(=O)[N-]N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OC(=O)c1ccco1	ZINC000033390713	521962113	/nfs/dbraw/zinc/96/21/13/521962113.db2.gz	UVSSFJCEGOZOGO-MHWRWJLKSA-N	-1	0	472.375	3.988	10	10		JHCERM
O=C([O-])c1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)cc1	ZINC000033400361	526360672	/nfs/dbraw/zinc/36/06/72/526360672.db2.gz	YJMNVFJVDBLWSW-NTEUORMPSA-N	-1	0	463.334	3.694	10	10		JHCERM
COC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1OC	ZINC000033321694	523221855	/nfs/dbraw/zinc/22/18/55/523221855.db2.gz	DUEPCOQIIJCNKS-WQRHYEAKSA-N	-1	0	452.463	3.877	10	10		JHCERM
O=C([N-]N1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S)c1ccccc1[N+](=O)[O-]	ZINC000033323412	563110406	/nfs/dbraw/zinc/11/04/06/563110406.db2.gz	QUEXFYZBBOPFKA-NTEUORMPSA-N	-1	0	464.322	3.904	10	10		JHCERM
CCOc1cc(Br)c(Br)c(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c1O	ZINC000033286597	520648805	/nfs/dbraw/zinc/64/88/05/520648805.db2.gz	CHFHYYRRCCCICH-YCRREMRBSA-N	-1	0	497.186	3.602	10	10		JHCERM
COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(OC)c1OC	ZINC000033316867	521959740	/nfs/dbraw/zinc/95/97/40/521959740.db2.gz	AVHUCFLYXMYETH-AUWJEWJLSA-N	-1	0	461.268	3.982	10	10		JHCERM
COC(=O)COc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OC	ZINC000033458366	523215855	/nfs/dbraw/zinc/21/58/55/523215855.db2.gz	XVKKGWVUFLYEGD-ZSOIEALJSA-N	-1	0	460.895	3.572	10	10		JHCERM
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c([N+](=O)[O-])cc1OC	ZINC000033321819	521960611	/nfs/dbraw/zinc/96/06/11/521960611.db2.gz	YEMZNQYSDWGBOI-QPEQYQDCSA-N	-1	0	476.239	3.881	10	10		JHCERM
O=C([O-])COc1ccc(Br)cc1/C=C1/SC(=S)N(Cc2cccnc2)C1=O	ZINC000033314359	527617764	/nfs/dbraw/zinc/61/77/64/527617764.db2.gz	IYCJJVVXEHZJHE-VIZOYTHASA-N	-1	0	465.350	3.709	10	10		JHCERM