smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc([O-])c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)c1	ZINC000008870449	553171707	/nfs/dbraw/zinc/17/17/07/553171707.db2.gz	RAYJIXFHEISHKR-SFHVURJKSA-N	-3	3	505.467	3.377	40	10		KGCBHL
COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc([O-])c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)c1	ZINC000008870450	553171750	/nfs/dbraw/zinc/17/17/50/553171750.db2.gz	RAYJIXFHEISHKR-GOSISDBHSA-N	-3	3	505.467	3.377	40	10		KGCBHL
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c(OC)c3)C2=O)cc1	ZINC000059484150	554397638	/nfs/dbraw/zinc/39/76/38/554397638.db2.gz	WENIAPJNLDDVPA-ZSOIEALJSA-N	-2	3	508.268	3.071	40	10		KGCBHL
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c(OCC)c3)C2=O)cc1	ZINC000100241324	554260579	/nfs/dbraw/zinc/26/05/79/554260579.db2.gz	VQXFAOBWNIKVCG-DHDCSXOGSA-N	-2	3	522.295	3.461	40	10		KGCBHL
COc1cc(/C=C2/C(=O)[N-]N(c3ccc(I)cc3)C2=O)cc(I)c1[O-]	ZINC000100321127	554305561	/nfs/dbraw/zinc/30/55/61/554305561.db2.gz	NTOMGHZCMHRMEV-SDQBBNPISA-N	-2	3	562.101	3.071	40	10		KGCBHL
Cc1cc(Br)c(N2C(=O)[N-]C(=O)C(=CNN3C(=O)c4cccc5cc([O-])cc(c54)C3=O)C2=O)cc1C	ZINC000100959080	554541850	/nfs/dbraw/zinc/54/18/50/554541850.db2.gz	HGJMZNYQCYNDRQ-YVLHZVERSA-N	-2	3	549.337	3.192	40	10		KGCBHL
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)[N-]c4cccc(C)c4)cc3)C2=O)cc1	ZINC000408527848	572161980	/nfs/dbraw/zinc/16/19/80/572161980.db2.gz	GPDQBFWNIZDNEG-JCMHNJIXSA-N	-2	3	506.540	3.383	40	10		KGCBHL
COc1ccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4OC)C3=O)cc2)cc1	ZINC000408529035	572166691	/nfs/dbraw/zinc/16/66/91/572166691.db2.gz	GUHWRMHQUOTSPV-HMMYKYKNSA-N	-2	3	522.539	3.083	40	10		KGCBHL
COc1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1NC=C1C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O	ZINC000408529159	572167538	/nfs/dbraw/zinc/16/75/38/572167538.db2.gz	HCZVDZXRVMIFRV-OQKWZONESA-N	-2	3	534.594	3.421	40	10		KGCBHL
CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)[N-]c4ccc(OC)cc4)cc3)C2=O)cc1	ZINC000408531898	572178101	/nfs/dbraw/zinc/17/81/01/572178101.db2.gz	PANAMOMDGMPFSQ-XQNSMLJCSA-N	-2	3	536.566	3.474	40	10		KGCBHL
COc1ccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4C)C3=O)cc2)cc1	ZINC000408532093	572178706	/nfs/dbraw/zinc/17/87/06/572178706.db2.gz	LYJBFJMWJNEVAF-RCCKNPSSSA-N	-2	3	506.540	3.383	40	10		KGCBHL
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)[N-]c4ccccc4C)cc3OC)C2=O)cc1	ZINC000408533750	572184447	/nfs/dbraw/zinc/18/44/47/572184447.db2.gz	PAOAGYZANCHJGO-HKWRFOASSA-N	-2	3	536.566	3.392	40	10		KGCBHL
CCc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNN2C(=O)c3cccc4cc([O-])cc(c43)C2=O)C1=O	ZINC000408534122	572185314	/nfs/dbraw/zinc/18/53/14/572185314.db2.gz	UWHZHWDBYHGEJL-WOJGMQOQSA-N	-2	3	549.337	3.138	40	10		KGCBHL
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)C1=O	ZINC000408535988	572190198	/nfs/dbraw/zinc/19/01/98/572190198.db2.gz	VBYPFIFJSWQGDR-HMMYKYKNSA-N	-2	3	506.540	3.383	40	10		KGCBHL
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2OC)C1=O	ZINC000408536787	572192339	/nfs/dbraw/zinc/19/23/39/572192339.db2.gz	YBGXKLYHHONIKV-OBGWFSINSA-N	-2	3	522.539	3.083	40	10		KGCBHL
COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1NC=C1C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O	ZINC000408536962	572192771	/nfs/dbraw/zinc/19/27/71/572192771.db2.gz	YMFSYCQMKCVCMW-HEHNFIMWSA-N	-2	3	534.594	3.421	40	10		KGCBHL
CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(I)c3)C2=O)c1	ZINC000408845644	1059741385	/nfs/dbraw/zinc/74/13/85/1059741385.db2.gz	KWRHGTDSPQEZSP-NTEUORMPSA-N	-2	3	522.295	3.461	40	10		KGCBHL
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc([O-])c(I)c1	ZINC000408893425	1059030347	/nfs/dbraw/zinc/03/03/47/1059030347.db2.gz	AKTRQDNJUCZHAY-KPKJPENVSA-N	-2	3	513.085	3.426	40	10		KGCBHL
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(I)c3)C2=O)c(OCC)c1	ZINC000408964384	1059044688	/nfs/dbraw/zinc/04/46/88/1059044688.db2.gz	RGHRYLSWKXATCK-NTEUORMPSA-N	-2	3	522.295	3.461	40	10		KGCBHL
O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc([O-])c(I)c1	ZINC000408965289	1059044846	/nfs/dbraw/zinc/04/48/46/1059044846.db2.gz	VHQNXPMFXTZNLL-WUXMJOGZSA-N	-2	3	513.085	3.426	40	10		KGCBHL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(Br)c(Br)c1[O-]	ZINC000409190970	1059924391	/nfs/dbraw/zinc/92/43/91/1059924391.db2.gz	CYPSMRSJXYEVTH-IZZDOVSWSA-N	-3	3	556.188	3.455	40	10		KGCBHL