smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S(=O)([O-])CCCn1c2ccccc2s/c1=N\N=C/c1c([O-])ccc2ccccc21	ZINC000015133547	556505708	/nfs/dbraw/zinc/50/57/08/556505708.db2.gz	BWCKBBXNVQGCGK-OZJYVCHOSA-N	-2	3	441.534	3.774	40	30		IHEBHL
C=CCOc1c(Br)cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc1OC	ZINC000096193448	519003530	/nfs/dbraw/zinc/00/35/30/519003530.db2.gz	NJKJUPMBBXWACH-UHFFFAOYSA-N	-2	3	449.305	3.677	40	30		IHEBHL
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)nnc1-c1ccccc1[O-]	ZINC000409412135	557104858	/nfs/dbraw/zinc/10/48/58/557104858.db2.gz	RXHCJHHGNYLQFD-UHFFFAOYSA-N	-2	3	444.900	3.919	40	30		IHEBHL
C=CCOc1c(Br)cc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])cc1OC	ZINC000408632748	556004595	/nfs/dbraw/zinc/00/45/95/556004595.db2.gz	SCNBEYZSXRWPFQ-LCYFTJDESA-N	-2	3	440.319	3.921	40	30		IHEBHL
[O-]c1c(Br)cc(C=NN=c2[nH]c3ccccc3[nH]2)c([O-])c1Br	ZINC000409047858	556931758	/nfs/dbraw/zinc/93/17/58/556931758.db2.gz	NNEVYLKFDCVSIJ-UBKPWBPPSA-N	-2	3	426.068	3.945	40	30		IHEBHL
[O-]c1c(Br)cc(C=NNc2nc3ccccc3[nH]2)c([O-])c1Br	ZINC000409047858	556931760	/nfs/dbraw/zinc/93/17/60/556931760.db2.gz	NNEVYLKFDCVSIJ-UBKPWBPPSA-N	-2	3	426.068	3.945	40	30		IHEBHL
N#CCCN(CCC#N)Cc1ccc2c([O-])c(CN(CCC#N)CCC#N)ccc2c1[O-]	ZINC000031342848	556522236	/nfs/dbraw/zinc/52/22/36/556522236.db2.gz	HDRKOCPBVISWHT-UHFFFAOYSA-N	-2	3	430.512	3.510	40	30		IHEBHL
C=CCOC(=O)c1cccc(-c2ccc(C(c3c(C)[n-][nH]c3=O)c3c(C)[n-][nH]c3=O)o2)c1	ZINC000096193515	518979145	/nfs/dbraw/zinc/97/91/45/518979145.db2.gz	OWRRGAGHORSYGO-UHFFFAOYSA-N	-2	3	434.452	3.944	40	30		IHEBHL
COc1cc(C=NNc2nnc3c4cccc(C)c4nc-3[n-]2)cc(Br)c1[O-]	ZINC000015018340	556487005	/nfs/dbraw/zinc/48/70/05/556487005.db2.gz	PTUWPKPVHNBGAH-DNTJNYDQSA-N	-2	3	427.262	3.737	40	30		IHEBHL
Cc1cc(/N=C/c2c([O-])c(C)ncc2CO)c(/N=C\c2c([O-])c(C)ncc2CO)cc1C	ZINC000104243253	557323259	/nfs/dbraw/zinc/32/32/59/557323259.db2.gz	ZEFZDHLZQBSZLT-RQKNQVODSA-N	-2	3	434.496	3.607	40	30		IHEBHL
COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(Cl)c1[O-]	ZINC000409072668	556946263	/nfs/dbraw/zinc/94/62/63/556946263.db2.gz	KGTSNVIFDDDROY-UHFFFAOYSA-N	-2	3	445.899	3.942	40	30		IHEBHL
O=C([O-])CN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2[O-])C2=C1CCCC2=O	ZINC000409040747	556929284	/nfs/dbraw/zinc/92/92/84/556929284.db2.gz	UGKBZMUDDYKDJQ-UHFFFAOYSA-N	-2	3	446.297	3.653	40	30		IHEBHL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(NN=Cc3cc(Br)ccc3[O-])cc21	ZINC000013590578	523348846	/nfs/dbraw/zinc/34/88/46/523348846.db2.gz	VICHZCSQCBNIDR-UYOCIXKTSA-N	-2	3	448.248	3.773	40	30		IHEBHL
C=CCN1C(=O)C(=Cc2cc(Br)cc(Br)c2[O-])C(=O)[N-]C1=S	ZINC000032101846	568866062	/nfs/dbraw/zinc/86/60/62/568866062.db2.gz	JYHOASTYVSINQL-WEVVVXLNSA-N	-2	3	446.120	3.570	40	30		IHEBHL
CSc1cc(Cl)c(C)cc1S(=O)([O-])=NC(=O)[N-]N=c1cnc2ccccc2[n-]1	ZINC000001857845	555720804	/nfs/dbraw/zinc/72/08/04/555720804.db2.gz	WKNBQMJYENHDOP-UHFFFAOYSA-N	-3	3	437.934	3.533	40	30		IHEBHL
COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(OCC(=O)[O-])c(OC)c2)ccc1[O-]	ZINC000059639278	557824233	/nfs/dbraw/zinc/82/42/33/557824233.db2.gz	KABVDRHOYIGLQO-DHRITJCHSA-N	-2	3	447.447	3.938	40	30		IHEBHL
Cc1cc(/N=C\c2c([O-])c(C)ncc2CO)c(/N=C\c2c([O-])c(C)ncc2CO)cc1C	ZINC000016940658	556649330	/nfs/dbraw/zinc/64/93/30/556649330.db2.gz	ZEFZDHLZQBSZLT-WYFABWFGSA-N	-2	3	434.496	3.607	40	30		IHEBHL
Cc1cc(/N=C/c2c([O-])c(C)ncc2CO)c(/N=C/c2c([O-])c(C)ncc2CO)cc1C	ZINC000096902297	557206251	/nfs/dbraw/zinc/20/62/51/557206251.db2.gz	ZEFZDHLZQBSZLT-YEBYOEETSA-N	-2	3	434.496	3.607	40	30		IHEBHL
CCc1nnc(C2=C([O-])C(=Cc3cc(Br)c([O-])c(OC)c3)SC2=N)s1	ZINC000107687842	569262265	/nfs/dbraw/zinc/26/22/65/569262265.db2.gz	KJLHXADBMLGTNJ-JXWOKWDKSA-N	-2	3	440.344	3.995	40	30		IHEBHL
CCOc1cc(/C=N/[O-])cc(I)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409072892	556946448	/nfs/dbraw/zinc/94/64/48/556946448.db2.gz	UFLBASDFLOAZDN-DJKKODMXSA-N	-2	3	441.221	3.775	40	30		IHEBHL
C=CCOC(=O)c1ccc(-c2ccc(C(c3c(C)[n-][nH]c3=O)c3c(C)[n-][nH]c3=O)o2)cc1	ZINC000096193497	518977018	/nfs/dbraw/zinc/97/70/18/518977018.db2.gz	ATTZSMZGOCZSFV-UHFFFAOYSA-N	-2	3	434.452	3.944	40	30		IHEBHL
COc1cc(C=NNc2nnc3c4cc(C)ccc4nc-3[n-]2)cc(Br)c1[O-]	ZINC000013562944	521996243	/nfs/dbraw/zinc/99/62/43/521996243.db2.gz	REMOLXLEPKCEMK-DNTJNYDQSA-N	-2	3	427.262	3.737	40	30		IHEBHL
CCc1nnc(C2=C([O-])C(=Cc3cc(Br)c([O-])c(OC)c3)SC2=N)s1	ZINC000138325312	569262672	/nfs/dbraw/zinc/26/26/72/569262672.db2.gz	KJLHXADBMLGTNJ-CBFBWWQMSA-N	-2	3	440.344	3.995	40	30		IHEBHL