smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CC(=NNc1ccccc1I)c1nn[n-]n1	ZINC000103272341	219280303	/nfs/dbraw/zinc/28/03/03/219280303.db2.gz	XEHCGEDBUMZMTC-MDWZMJQESA-N	-1	1	339.100	1.144	1	30		EDEFMM
N#CC(=NNc1ccc(I)cc1)c1nn[n-]n1	ZINC000103274094	219281302	/nfs/dbraw/zinc/28/13/02/219281302.db2.gz	DLEVDTXBGKZELR-MDWZMJQESA-N	-1	1	339.100	1.144	1	30		EDEFMM
CCCC(NCC(=O)[O-])=C1C(=O)CC(C)(C)C(C(=O)OC)=C1O	ZINC000004727837	210261626	/nfs/dbraw/zinc/26/16/26/210261626.db2.gz	DYAIATPNXTYADT-OLWAXZHHSA-N	-1	1	325.361	1.912	1	30		EDEFMM
C[C@@H]1CCC(=NNc2ccccc2O)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040640336	213363050	/nfs/dbraw/zinc/36/30/50/213363050.db2.gz	BXXWNDJZRKFYLM-GYXABCNZSA-N	-1	1	328.328	1.818	1	30		EDEFMM
O=C(/C=C/C#Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1)NO	ZINC000026500270	581102020	/nfs/dbraw/zinc/10/20/20/581102020.db2.gz	IVTKCTFTVKYWIQ-WEVVVXLNSA-N	-1	1	342.376	1.901	1	30		EDEFMM
C=CC[C@H]1Oc2cc3c(=O)c(C(=O)[O-])cnc-3[nH]c2N2CCC[C@@H]12	ZINC000036471714	213099409	/nfs/dbraw/zinc/09/94/09/213099409.db2.gz	QSIVMIATOWAMAS-NWDGAFQWSA-N	-1	1	327.340	1.927	1	30		EDEFMM
C[C@H]1CCC(=NNc2ccccc2O)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040640339	213362314	/nfs/dbraw/zinc/36/23/14/213362314.db2.gz	BXXWNDJZRKFYLM-JAXARTJQSA-N	-1	1	328.328	1.818	1	30		EDEFMM
O=c1c2cccc(C=NNC3=NCCN3)c2oc2cc([O-])cc(O)c12	ZINC000040430757	213302996	/nfs/dbraw/zinc/30/29/96/213302996.db2.gz	BQVNIUVUHUPSIQ-ZBKNUEDVSA-N	-1	1	338.323	1.240	1	30		EDEFMM
COCCOCOc1ccccc1C([O-])=C1C(=O)CN(C(C)C)C1=O	ZINC000103273957	219281167	/nfs/dbraw/zinc/28/11/67/219281167.db2.gz	IWEZWEINQDMTQU-MSUUIHNZSA-N	-1	1	349.383	1.775	1	30		EDEFMM
COc1cc(OC)c(C([O-])=C2C(=O)CN(C(C)C)C2=O)cc1OC	ZINC000103273952	219281642	/nfs/dbraw/zinc/28/16/42/219281642.db2.gz	GDOCNDMWHOXWSA-NXVVXOECSA-N	-1	1	335.356	1.801	1	30		EDEFMM
C=CC[C@@H]1Oc2cc3c(=O)c(C(=O)[O-])cnc-3[nH]c2N2CCC[C@@H]12	ZINC000036471711	213099930	/nfs/dbraw/zinc/09/99/30/213099930.db2.gz	QSIVMIATOWAMAS-RYUDHWBXSA-N	-1	1	327.340	1.927	1	30		EDEFMM
COCOc1cc(=O)c2c([O-])cc(C3(O)C=CC(=O)C=C3)oc-2c1	ZINC000028710334	202175447	/nfs/dbraw/zinc/17/54/47/202175447.db2.gz	AEUUTDWFLMFGIZ-UHFFFAOYSA-N	-1	1	330.292	1.364	1	30		EDEFMM
COCOc1cc([O-])c2c(=O)cc(C3(O)C=CC(=O)C=C3)oc2c1	ZINC000028710334	202175451	/nfs/dbraw/zinc/17/54/51/202175451.db2.gz	AEUUTDWFLMFGIZ-UHFFFAOYSA-N	-1	1	330.292	1.364	1	30		EDEFMM
O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)NCCc1c[nH]cn1	ZINC000026170693	202139718	/nfs/dbraw/zinc/13/97/18/202139718.db2.gz	CQJKKOMBLFDJGW-UHFFFAOYSA-N	-1	1	328.781	1.498	1	30		EDEFMM
O=S(=O)(N=C([O-])NCCc1c[nH]cn1)c1ccc(Cl)cc1	ZINC000026170693	202139722	/nfs/dbraw/zinc/13/97/22/202139722.db2.gz	CQJKKOMBLFDJGW-UHFFFAOYSA-N	-1	1	328.781	1.498	1	30		EDEFMM
CCCC(NCC(=O)[O-])=C1C(=O)CC(C)(C)C(C(=O)OC)=C1O	ZINC000004727839	210260853	/nfs/dbraw/zinc/26/08/53/210260853.db2.gz	DYAIATPNXTYADT-ZLYHGVDXSA-N	-1	1	325.361	1.912	1	30		EDEFMM