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=C\C(=O)c2cc(Cl)cc(Cl)c2[O-])cc(OC)c1OC	ZINC000031908491	521980987	/nfs/dbraw/zinc/98/09/87/521980987.db2.gz	YZNREFPFYQNUHV-PLNGDYQASA-N	-1	0	383.227	4.621	10	30		GJEERM
O=[N+]([O-])c1cc(Cl)cc(/C=N/N(Cc2ccccc2)c2ccccc2)c1[O-]	ZINC000038176234	527331136	/nfs/dbraw/zinc/33/11/36/527331136.db2.gz	PCUWOJARLCPBQY-LPYMAVHISA-N	-1	0	381.819	4.995	10	30		GJEERM
O=C([O-])c1ccccc1NN=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	ZINC000059922977	526396896	/nfs/dbraw/zinc/39/68/96/526396896.db2.gz	HJOWWSFSDYZUOV-KEBDBYFISA-N	-1	0	385.763	4.652	10	30		GJEERM
C=CC(C)(C)c1c(=O)cc(O)c2c(O)c3c(cc([O-])c(O)c3CC=C(C)C)oc1-2	ZINC000013411975	209164602	/nfs/dbraw/zinc/16/46/02/209164602.db2.gz	FUEJTEBWTNXAPG-UHFFFAOYSA-N	-1	0	396.439	4.741	10	30	in-vitro	GJEERM
CC(C)c1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nccs2)cc1	ZINC000096336084	519839473	/nfs/dbraw/zinc/83/94/73/519839473.db2.gz	UDTOQQCKZMAJTD-QGZVFWFLSA-N	-1	0	394.452	4.642	10	30		GJEERM
Cc1cc(C)c(CSc2nnc([N-][NH+]=Cc3c[nH]c4ccccc34)[n-]2)c(C)c1	ZINC000006255203	570474235	/nfs/dbraw/zinc/47/42/35/570474235.db2.gz	JYASMZORRPUMHD-FOKLQQMPSA-N	-1	0	390.516	4.950	10	30		GJEERM
Cc1nn(-c2ccccc2)c(Cl)c1C=NNc1ccc(Cl)c(C(=O)[O-])c1	ZINC000004933152	204093719	/nfs/dbraw/zinc/09/37/19/204093719.db2.gz	KWAMLKJCMIPJPG-UFFVCSGVSA-N	-1	0	389.242	4.632	10	30		GJEERM
N#Cc1c(C=CNc2ccc(C(=O)[O-])cc2)onc1-c1c(F)cccc1Cl	ZINC000100445179	211387391	/nfs/dbraw/zinc/38/73/91/211387391.db2.gz	RDSJFPBXMPCONF-HJWRWDBZSA-N	-1	0	383.766	4.787	10	30		GJEERM
O=C([O-])c1cccc(NN=Cc2cn(-c3ccccc3)nc2-c2cccs2)c1	ZINC000004926136	209546355	/nfs/dbraw/zinc/54/63/55/209546355.db2.gz	PESAKLYUWLBBTB-LPYMAVHISA-N	-1	0	388.452	4.745	10	30		GJEERM
CC(/C=N/NC(=S)Nc1cccc(C(=O)[O-])c1)=C/c1ccc(C(C)C)cc1	ZINC000027528067	519348691	/nfs/dbraw/zinc/34/86/91/519348691.db2.gz	HHHTVWXORKYGNY-DNECFQKRSA-N	-1	0	381.501	4.884	10	30		GJEERM
CCN1C(=O)/C(=C/C=C/c2ccccc2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000016931705	521509807	/nfs/dbraw/zinc/50/98/07/521509807.db2.gz	NERBRFOHAWNACN-HXPSIAQSSA-N	-1	0	378.453	4.565	10	30		GJEERM
CCN1C(=O)/C(=C/C=C/c2ccccc2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000008227328	221031977	/nfs/dbraw/zinc/03/19/77/221031977.db2.gz	DBEUFNFQEZOEMA-RCWFDMBESA-N	-1	0	378.453	4.565	10	30		GJEERM
O=C([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl	ZINC000028137888	207335463	/nfs/dbraw/zinc/33/54/63/207335463.db2.gz	ASBBRVILAUZLPW-UHFFFAOYSA-N	-1	0	399.082	4.994	10	30		GJEERM
Fc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1C1CCCCC1	ZINC000002321958	220522871	/nfs/dbraw/zinc/52/28/71/220522871.db2.gz	DMLFBPNQGNSCHZ-NVMNQCDNSA-N	-1	0	383.290	4.772	10	30		GJEERM
CC(C)c1ccc(/C=C2/S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1	ZINC000059599769	519834315	/nfs/dbraw/zinc/83/43/15/519834315.db2.gz	IHLATHYGFOKHRA-FYQLEFRXSA-N	-1	0	380.469	4.742	10	30		GJEERM
CCN1C(=O)/C(=C/c2ccc(Cl)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000008654217	221048707	/nfs/dbraw/zinc/04/87/07/221048707.db2.gz	CNPPUOICQVEYAQ-LCUCDLPVSA-N	-1	0	386.860	4.662	10	30		GJEERM
N#Cc1ccc(OCCc2ccccc2)c(NC(=O)c2cc(Cl)ccc2[O-])c1	ZINC000090563279	208114296	/nfs/dbraw/zinc/11/42/96/208114296.db2.gz	VCIPHJPROBXPFY-UHFFFAOYSA-N	-1	0	392.842	4.791	10	30		GJEERM
CC(C)c1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nccs2)cc1	ZINC000096336085	519840320	/nfs/dbraw/zinc/84/03/20/519840320.db2.gz	UDTOQQCKZMAJTD-KRWDZBQOSA-N	-1	0	394.452	4.642	10	30		GJEERM
O=C(C(C=Nc1ccc(Cl)c(F)c1)=C([O-])c1cccs1)C(F)(F)F	ZINC000100294028	527591607	/nfs/dbraw/zinc/59/16/07/527591607.db2.gz	LRTQTQODOMLIPR-VQHVLOKHSA-N	-1	0	377.746	4.851	10	30		GJEERM
Cc1onc(-c2ccccc2)c1-c1ccc(S(=O)(=O)[N-]C(=O)C(C)C)cc1	ZINC000095093218	526843409	/nfs/dbraw/zinc/84/34/09/526843409.db2.gz	SHEZNOJEXCHKRT-UHFFFAOYSA-N	-1	0	384.457	4.618	10	30		GJEERM
O=[N+]([O-])c1cc(Cl)cc(C=NNc2ccnc3cc(Cl)ccc32)c1[O-]	ZINC000038183810	527330555	/nfs/dbraw/zinc/33/05/55/527330555.db2.gz	SRQSADFRBXGPES-DNTJNYDQSA-N	-1	0	377.187	4.601	10	30		GJEERM
CN1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000059598084	523674714	/nfs/dbraw/zinc/67/47/14/523674714.db2.gz	CTUKXPQQAYRHCQ-OIAUJWISSA-N	-1	0	394.496	4.916	10	30		GJEERM
COc1ccc(-c2n[n-]c(=S)n2N=Cc2c(Cl)cccc2Cl)cc1	ZINC000254381266	570736139	/nfs/dbraw/zinc/73/61/39/570736139.db2.gz	JLQJTWPNVKIFMJ-UHFFFAOYSA-N	-1	0	379.272	4.805	10	30		GJEERM
Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccccc1C	ZINC000012602079	520898408	/nfs/dbraw/zinc/89/84/08/520898408.db2.gz	XXHXOCKSILGZGE-LYBHJNIJSA-N	-1	0	389.484	4.618	10	30		GJEERM
CCN1C(=O)/C(=C/C=C/c2ccccc2)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100927592	208383414	/nfs/dbraw/zinc/38/34/14/208383414.db2.gz	NERBRFOHAWNACN-QFCAFCNDSA-N	-1	0	378.453	4.565	10	30		GJEERM