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/C(=C\c2ccc([O-])c(Cl)c2)CS(=O)(=O)C/C1=C/c1ccc([O-])c(Cl)c1	ZINC000096035409	526946846	/nfs/dbraw/zinc/94/68/46/526946846.db2.gz	BXXSCFHSWMVOPX-GFIWHYBVSA-N	-2	1	425.289	3.869	50	30		IHEAML
O=C([O-])c1ccccc1N=NC(N=Nc1cc(S(=O)(=O)[O-])ccc1O)c1ccccc1	ZINC000100061230	557239211	/nfs/dbraw/zinc/23/92/11/557239211.db2.gz	VSSGEDASAZNGHS-IEDQNEBGSA-N	-2	1	440.437	3.895	50	30		IHEAML
O=[N+]([O-])c1ccc([O-])c(CN=Nc2n[n-]c(SCc3cccc(Br)c3)n2)c1	ZINC000036610944	527369655	/nfs/dbraw/zinc/36/96/55/527369655.db2.gz	BSBFZHHDTPBIOF-QGMBQPNBSA-N	-2	1	449.290	3.919	50	30		IHEAML
O=C([O-])c1ccccc1N=NC(N=Nc1cc(S(=O)(=O)[O-])ccc1O)c1ccccc1	ZINC000005226294	556038412	/nfs/dbraw/zinc/03/84/12/556038412.db2.gz	VSSGEDASAZNGHS-MTCNYLKESA-N	-2	1	440.437	3.895	50	30		IHEAML
O=C([O-])c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102521724	557352664	/nfs/dbraw/zinc/35/26/64/557352664.db2.gz	KHWUBNBUBRSYAO-NHFXJNLRSA-N	-2	1	444.399	3.919	50	30		IHEAML
O=C([O-])c1ccccc1N=NC(N=Nc1cc(S(=O)(=O)[O-])ccc1O)c1ccccc1	ZINC000016892337	556648141	/nfs/dbraw/zinc/64/81/41/556648141.db2.gz	OWQUYBAASOSGNO-RTSOKIIDSA-N	-2	1	440.437	3.895	50	30		IHEAML
O=C(NCCc1nc2ccccc2o1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-]	ZINC000328596556	569318013	/nfs/dbraw/zinc/31/80/13/569318013.db2.gz	BRSUKDHQYSMXAI-UHFFFAOYSA-N	-2	1	443.506	3.943	50	30		IHEAML
O=C([O-])C[C@@H](c1cccnc1)c1c2c(ccc1[O-])C(=O)/C(=C/c1ccc3c(c1)OCCO3)O2	ZINC000253402188	569264955	/nfs/dbraw/zinc/26/49/55/569264955.db2.gz	GCYGIKPBJWPCAY-QREGZJMFSA-N	-2	1	445.427	3.781	50	30	biogenic	IHEAML
O=C([O-])C[C@H](c1cccnc1)c1c2c(ccc1[O-])C(=O)/C(=C/c1ccc3c(c1)OCCO3)O2	ZINC000253402187	569264908	/nfs/dbraw/zinc/26/49/08/569264908.db2.gz	GCYGIKPBJWPCAY-BYINCCNUSA-N	-2	1	445.427	3.781	50	30	biogenic	IHEAML
O=C([O-])c1ccccc1N=NC(N=Nc1cc(S(=O)(=O)[O-])ccc1O)c1ccccc1	ZINC000004409131	556435090	/nfs/dbraw/zinc/43/50/90/556435090.db2.gz	OWQUYBAASOSGNO-ODHVPASWSA-N	-2	1	440.437	3.895	50	30		IHEAML
O=C([O-])c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102521732	557352554	/nfs/dbraw/zinc/35/25/54/557352554.db2.gz	KHWUBNBUBRSYAO-YDJIHCHBSA-N	-2	1	444.399	3.919	50	30		IHEAML
O=C([O-])c1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	ZINC000102862881	557403196	/nfs/dbraw/zinc/40/31/96/557403196.db2.gz	QXRJJTJOYOYBNZ-NHFXJNLRSA-N	-2	1	444.399	3.919	50	30		IHEAML
O=C1/C(=C/c2ccc([O-])c(Cl)c2)CS(=O)(=O)C/C1=C\c1ccc([O-])c(Cl)c1	ZINC000096035408	526941212	/nfs/dbraw/zinc/94/12/12/526941212.db2.gz	BXXSCFHSWMVOPX-ACFHMISVSA-N	-2	1	425.289	3.869	50	30		IHEAML
O=C(CCCOc1ccccc1Br)[N-]S(=O)(=O)c1nc2ccccc2[n-]1	ZINC000069492827	527158942	/nfs/dbraw/zinc/15/89/42/527158942.db2.gz	HUNLRXBDBKZGMQ-UHFFFAOYSA-N	-2	1	438.303	3.830	50	30		IHEAML
O=C([O-])c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102885061	557409463	/nfs/dbraw/zinc/40/94/63/557409463.db2.gz	PQCCELDMZMMHEU-YDJIHCHBSA-N	-2	1	444.399	3.919	50	30		IHEAML
O=C([O-])c1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	ZINC000102862883	557403227	/nfs/dbraw/zinc/40/32/27/557403227.db2.gz	QXRJJTJOYOYBNZ-YDJIHCHBSA-N	-2	1	444.399	3.919	50	30		IHEAML
O=C([O-])c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102885059	557409347	/nfs/dbraw/zinc/40/93/47/557409347.db2.gz	PQCCELDMZMMHEU-NHFXJNLRSA-N	-2	1	444.399	3.919	50	30		IHEAML