smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)ccc1OC(C)C	ZINC000033317967	521960128	/nfs/dbraw/zinc/96/01/28/521960128.db2.gz	NFWAKMDOVRQFBB-SXGWCWSVSA-N	-1	0	459.296	4.752	10	10		JJCERM
COc1ccc(-n2cccc2C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000033420632	523338104	/nfs/dbraw/zinc/33/81/04/523338104.db2.gz	USNHEGOFXRUJPK-UYRXBGFRSA-N	-1	0	482.359	4.920	10	10		JJCERM
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)cc1	ZINC000033316159	523962793	/nfs/dbraw/zinc/96/27/93/523962793.db2.gz	UPUYWTXIXTWSNK-MOSHPQCFSA-N	-1	0	458.430	4.851	10	10		JJCERM
CC(=C/c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)[O-])c(O)c2)C1=O	ZINC000002988308	194195741	/nfs/dbraw/zinc/19/57/41/194195741.db2.gz	COFMYJWNXSFLKQ-AZDFLESRSA-N	-1	0	482.583	4.657	10	10		JJCERM
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1	ZINC000033317862	521960797	/nfs/dbraw/zinc/96/07/97/521960797.db2.gz	RTLDRZXWBKFKCO-ODLFYWEKSA-N	-1	0	491.431	4.828	10	10		JJCERM
COc1ccc(-c2sc(NC(=O)C(C)(C)C)nc2C)cc1S(=O)(=O)[N-]c1ccc(O)cc1	ZINC000143135373	569867590	/nfs/dbraw/zinc/86/75/90/569867590.db2.gz	PLUYFBRIGUAKBR-UHFFFAOYSA-N	-1	0	475.592	4.618	10	10		JJCERM
CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S	ZINC000001805176	194143613	/nfs/dbraw/zinc/14/36/13/194143613.db2.gz	XCTMUWMKPHBVIO-GRRFOWRYSA-N	-1	0	452.351	4.774	10	10		JJCERM
COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4ccccc4)C3=O)c2C)cc1	ZINC000058962678	195386479	/nfs/dbraw/zinc/38/64/79/195386479.db2.gz	KWLUIHPNDCWPLR-STZFKDTASA-N	-1	0	459.527	4.552	10	10		JJCERM
COC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccccc4F)C3=O)o2)c(C)c1	ZINC000033317768	521924495	/nfs/dbraw/zinc/92/44/95/521924495.db2.gz	OKAPAVWYXYZJLY-ATVHPVEESA-N	-1	0	464.474	4.852	10	10		JJCERM
COc1ccc(Cl)cc1N1[N-]C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(OC)c2)C1=O	ZINC000033559774	524218121	/nfs/dbraw/zinc/21/81/21/524218121.db2.gz	RAABIAMQRYSJIH-WQRHYEAKSA-N	-1	0	482.895	4.537	10	10		JJCERM
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(Br)cc1	ZINC000033323980	527045873	/nfs/dbraw/zinc/04/58/73/527045873.db2.gz	NYBHAZOVDUAXTI-ZROIWOOFSA-N	-1	0	450.086	4.718	10	10		JJCERM
COc1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1OC	ZINC000100309727	569757208	/nfs/dbraw/zinc/75/72/08/569757208.db2.gz	GVYMLRSTYIYYSB-BOPFTXTBSA-N	-1	0	462.453	4.965	10	10		JJCERM
CC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccccc4Cl)C3=O)o2)cc1	ZINC000059226936	195395444	/nfs/dbraw/zinc/39/54/44/195395444.db2.gz	YSNOEZYZGUQINB-ATVHPVEESA-N	-1	0	450.903	4.634	10	10		JJCERM
COC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c2C)c1	ZINC000033343273	522189213	/nfs/dbraw/zinc/18/92/13/522189213.db2.gz	FWVHDBGKQCHFGK-BKUYFWCQSA-N	-1	0	461.449	4.527	10	10		JJCERM
Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)o1	ZINC000033314332	525665861	/nfs/dbraw/zinc/66/58/61/525665861.db2.gz	CKEJLGCKVZVXGD-RGVLZGJSSA-N	-1	0	480.473	4.767	10	10		JJCERM
CC(=C/c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)[O-])cc2)C1=O	ZINC000001148155	562919787	/nfs/dbraw/zinc/91/97/87/562919787.db2.gz	MZEGQCZARRMPMR-UULHFOEUSA-N	-1	0	466.584	4.951	10	10		JJCERM
Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1	ZINC000059087206	195387565	/nfs/dbraw/zinc/38/75/65/195387565.db2.gz	NVKVUFBVZRVUAQ-UQQQWYQISA-N	-1	0	484.556	4.746	10	10		JJCERM
COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)[N-]N(c4cc(Cl)cc(Cl)c4)C3=O)o2)c1	ZINC000059183927	195393822	/nfs/dbraw/zinc/39/38/22/195393822.db2.gz	BOFVHGGTDCXQIH-WOJGMQOQSA-N	-1	0	457.269	4.501	10	10		JJCERM
COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(Cl)c1OC	ZINC000059198398	195394818	/nfs/dbraw/zinc/39/48/18/195394818.db2.gz	DNHWUCWHGDMHDR-MLPAPPSSSA-N	-1	0	465.687	4.626	10	10		JJCERM
CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCCC(=O)Nc2ccc(C(=O)[O-])c(O)c2)C1=O	ZINC000006191728	519348997	/nfs/dbraw/zinc/34/89/97/519348997.db2.gz	COFMYJWNXSFLKQ-HIBZGYDWSA-N	-1	0	482.583	4.657	10	10		JJCERM
CCOc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1OCC	ZINC000033383129	520848087	/nfs/dbraw/zinc/84/80/87/520848087.db2.gz	KQLDTTUIDNGALF-LFIBNONCSA-N	-1	0	475.364	4.918	10	10		JJCERM
COC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c2ccccc21	ZINC000033384690	523389818	/nfs/dbraw/zinc/38/98/18/523389818.db2.gz	SNKWOJGHRSBURP-NVNXTCNLSA-N	-1	0	472.284	4.628	10	10		JJCERM
O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\SC(=S)N(NC(=O)c4ccccc4)C3=O)o2)c1	ZINC000020509126	526369769	/nfs/dbraw/zinc/36/97/69/526369769.db2.gz	ADNVHGRPCNGCAL-WQRHYEAKSA-N	-1	0	484.942	4.844	10	10		JJCERM
CC(/C=C1/SC(=S)N(CCCC(=O)Nc2ccc(C(=O)[O-])cc2)C1=O)=C/c1ccccc1	ZINC000001148152	562919766	/nfs/dbraw/zinc/91/97/66/562919766.db2.gz	MZEGQCZARRMPMR-NVVUQHMZSA-N	-1	0	466.584	4.951	10	10		JJCERM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC(=O)c4cccc5ccccc54)cc3)C2=O)cc1	ZINC000008711802	569596069	/nfs/dbraw/zinc/59/60/69/569596069.db2.gz	XPCJQNWWHOAQMJ-UQQQWYQISA-N	-1	0	492.487	4.734	10	10		JJCERM
CC(/C=C1/SC(=S)N(CCCC(=O)Nc2ccc(C(=O)[O-])c(O)c2)C1=O)=C/c1ccccc1	ZINC000002988306	194195675	/nfs/dbraw/zinc/19/56/75/194195675.db2.gz	COFMYJWNXSFLKQ-VFBGBMQPSA-N	-1	0	482.583	4.657	10	10		JJCERM
COC(=O)c1cccc(-c2ccc(/C=C3/C(=O)N(c4ccc(C(=O)[O-])cc4)N=C3C(F)(F)F)o2)c1	ZINC000033314386	522189302	/nfs/dbraw/zinc/18/93/02/522189302.db2.gz	YNUOKRCJNDKNNK-LDADJPATSA-N	-1	0	484.386	4.780	10	10		JJCERM
CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000035045237	563118438	/nfs/dbraw/zinc/11/84/38/563118438.db2.gz	PITVDYLNTHZLRC-XMHGGMMESA-N	-1	0	454.573	4.567	10	10		JJCERM
CN(CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1	ZINC000003832278	194362317	/nfs/dbraw/zinc/36/23/17/194362317.db2.gz	QTQMRBZOBKYXCG-HHHXNRCGSA-N	-1	0	495.579	4.936	10	10	in-vitro	JJCERM
Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1	ZINC000059087188	195387147	/nfs/dbraw/zinc/38/71/47/195387147.db2.gz	FQTRKYUYUVJKEZ-UQQQWYQISA-N	-1	0	484.556	4.746	10	10		JJCERM
Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(C)n1-c1c(F)cccc1Cl	ZINC000016268288	526088045	/nfs/dbraw/zinc/08/80/45/526088045.db2.gz	JWPDRAJXMOHEGX-PTNGSMBKSA-N	-1	0	471.916	4.857	10	10		JJCERM
CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCCC(=O)Nc2ccc(C(=O)[O-])cc2)C1=O	ZINC000033436674	563110617	/nfs/dbraw/zinc/11/06/17/563110617.db2.gz	MZEGQCZARRMPMR-MJOZVEEZSA-N	-1	0	466.584	4.951	10	10		JJCERM
CCc1ccc(N2[N-]C(=O)/C(=C\c3ccc(-c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)o3)C2=O)cc1	ZINC000033448475	523966119	/nfs/dbraw/zinc/96/61/19/523966119.db2.gz	GILNPLSAJGBWGS-OQKWZONESA-N	-1	0	486.528	4.869	10	10		JJCERM
O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccccc1OCc1ccc(F)cc1	ZINC000033316218	527046055	/nfs/dbraw/zinc/04/60/55/527046055.db2.gz	VKFBXIJQXUSZJF-ODLFYWEKSA-N	-1	0	460.417	4.640	10	10		JJCERM
COc1ccc(-n2cccc2C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc1	ZINC000033420566	523339004	/nfs/dbraw/zinc/33/90/04/523339004.db2.gz	JAEHIOKHCKMQGG-UYRXBGFRSA-N	-1	0	482.359	4.920	10	10		JJCERM
CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S	ZINC000001805178	194143647	/nfs/dbraw/zinc/14/36/47/194143647.db2.gz	XCTMUWMKPHBVIO-MLJKTZRHSA-N	-1	0	452.351	4.774	10	10		JJCERM
COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3F)C2=O)ccc1OCc1ccccc1Cl	ZINC000033559771	521949299	/nfs/dbraw/zinc/94/92/99/521949299.db2.gz	UQLYWSDUMHKLLF-ATVHPVEESA-N	-1	0	452.869	4.528	10	10		JJCERM
COc1cccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c1OCc1ccc(Cl)cc1Cl	ZINC000033309084	525769842	/nfs/dbraw/zinc/76/98/42/525769842.db2.gz	LBDXUUYXOJQKMA-APSNUPSMSA-N	-1	0	484.382	4.867	10	10		JJCERM
Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)C2=O)cc1	ZINC000002783292	525049497	/nfs/dbraw/zinc/04/94/97/525049497.db2.gz	DJLYAVHOIIDIDW-MTJSOVHGSA-N	-1	0	476.510	4.937	10	10		JJCERM
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccccc1F	ZINC000033316166	521959268	/nfs/dbraw/zinc/95/92/68/521959268.db2.gz	JHOWAYSICPNQPN-ZDLGFXPLSA-N	-1	0	490.443	4.649	10	10		JJCERM
COc1cc(Br)c(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC	ZINC000033319860	522019940	/nfs/dbraw/zinc/01/99/40/522019940.db2.gz	IOEDDJLAOIXGKJ-QPEQYQDCSA-N	-1	0	481.755	4.791	10	10		JJCERM
O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1	ZINC000033672311	527083090	/nfs/dbraw/zinc/08/30/90/527083090.db2.gz	CTBQIZYFTVBKHZ-PDGQHHTCSA-N	-1	0	469.375	4.867	10	10		JJCERM