smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@@H](C(=O)N1CCOCC1)[C@H](CN1C(=O)c2ccccc2C1=O)C(=O)N[O-]	ZINC000003799273	581095387	/nfs/dbraw/zinc/09/53/87/581095387.db2.gz	NFRICHJLQIOONF-SJORKVTESA-N	-1	3	417.462	0.925	1	30		HCEFHM
COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000003821510	581097679	/nfs/dbraw/zinc/09/76/79/581097679.db2.gz	SUSMVCKSLVPRCL-QGZVFWFLSA-N	-1	3	419.459	0.950	1	30	in-vivo	HCEFHM
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)C[C@@H]2C(=O)N[O-])cc1	ZINC000013804633	581097628	/nfs/dbraw/zinc/09/76/28/581097628.db2.gz	XSGJDCITTFQFMZ-QGZVFWFLSA-N	-1	3	419.459	0.716	1	30		HCEFHM
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C(=O)N[O-])cc1	ZINC000013804635	581097644	/nfs/dbraw/zinc/09/76/44/581097644.db2.gz	XSGJDCITTFQFMZ-KRWDZBQOSA-N	-1	3	419.459	0.716	1	30		HCEFHM
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)C[C@@H]2C(=O)N[O-])cc1	ZINC000013804638	581097626	/nfs/dbraw/zinc/09/76/26/581097626.db2.gz	FGCFPKFVQOUMFJ-MRXNPFEDSA-N	-1	3	420.447	0.111	1	30		HCEFHM
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)C[C@H]2C(=O)N[O-])cc1	ZINC000013804641	581097633	/nfs/dbraw/zinc/09/76/33/581097633.db2.gz	FGCFPKFVQOUMFJ-INIZCTEOSA-N	-1	3	420.447	0.111	1	30		HCEFHM
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)C[C@@H]2C(=O)N[O-])cc1	ZINC000013804649	581097659	/nfs/dbraw/zinc/09/76/59/581097659.db2.gz	INSQINPAEQOIQL-CQSZACIVSA-N	-1	3	409.420	0.309	1	30		HCEFHM
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)C[C@H]2C(=O)N[O-])cc1	ZINC000013804651	581097670	/nfs/dbraw/zinc/09/76/70/581097670.db2.gz	INSQINPAEQOIQL-AWEZNQCLSA-N	-1	3	409.420	0.309	1	30		HCEFHM
CN(C[C@H](C(=O)N[O-])[C@@H](CC1CCCC1)C(=O)N1CCOCC1)S(C)(=O)=O	ZINC000026723444	581097415	/nfs/dbraw/zinc/09/74/15/581097415.db2.gz	OEPLGUBYTRYCJX-CABCVRRESA-N	-1	3	405.517	0.055	1	30		HCEFHM
CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(C)=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000028339931	581093811	/nfs/dbraw/zinc/09/38/11/581093811.db2.gz	VMMAOHBHWSKMLW-QGZVFWFLSA-N	-1	3	409.464	0.206	1	30		HCEFHM
CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(C)=O)C[C@H]2C(=O)N[O-])cc1	ZINC000028339937	581093876	/nfs/dbraw/zinc/09/38/76/581093876.db2.gz	VMMAOHBHWSKMLW-KRWDZBQOSA-N	-1	3	409.464	0.206	1	30		HCEFHM
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cnccn3)cc2)[C@H]1C(=O)N[O-]	ZINC000028393092	581094057	/nfs/dbraw/zinc/09/40/57/581094057.db2.gz	GVLVYQFIEXXQOS-FUHWJXTLSA-N	-1	3	422.463	0.465	1	30		HCEFHM
NC(=[NH2+])NCCc1cc([O-])ccc1-c1oc2cc([O-])cc(OCCO)c2c(=O)c1O	ZINC000085569488	291182656	/nfs/dbraw/zinc/18/26/56/291182656.db2.gz	UJZAXQHRUQSQBV-UHFFFAOYSA-N	-1	3	415.402	0.764	1	30	biogenic,in-vitro	HCEFHM