smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCc1cc(C=C2C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)cc(OCC)c1O	ZINC000038170493	519125797	/nfs/dbraw/zinc/12/57/97/519125797.db2.gz	NUKYJIKCMGNHRX-PDGQHHTCSA-N	0	1	436.533	4.808	10	30		IJEEMN
O=[N+]([O-])c1ccc(N=NCc2ccccc2I)c(C(F)(F)F)c1	ZINC000013302081	527359523	/nfs/dbraw/zinc/35/95/23/527359523.db2.gz	KMPVMWCMUXNJRN-UFWORHAWSA-N	0	1	435.143	4.664	10	30		IJEEMN
CCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)([O-])OCC[NH3+]	ZINC000059123589	520001342	/nfs/dbraw/zinc/00/13/42/520001342.db2.gz	OKXWJISJKQKUTN-OAQYLSRUSA-N	0	1	439.574	4.938	10	30	in-vitro	IJEEMN
CCCCCCCCCCCCCCCCO[C@@H](CO)CO[P@](=O)([O-])OCC[NH3+]	ZINC000100035293	520002216	/nfs/dbraw/zinc/00/22/16/520002216.db2.gz	XYZNTWVTPSSYFU-NRFANRHFSA-N	0	1	439.574	4.938	10	30		IJEEMN
N#CC(CCN1CCC(n2c3ccccc3[nH]c2=O)CC1)(c1ccccc1)c1ccccc1	ZINC000038635662	526429794	/nfs/dbraw/zinc/42/97/94/526429794.db2.gz	PHOZZEGHYJVRDX-UHFFFAOYSA-N	0	1	436.559	4.866	10	30		IJEEMN
CCCOc1ccc(C=NNc2cc(-n3nc(C)cc3C)nc(-c3ccccc3)n2)c(O)c1	ZINC000020595449	520324057	/nfs/dbraw/zinc/32/40/57/520324057.db2.gz	UQFHKTGFTNELIC-WGOQTCKBSA-N	0	1	442.523	4.887	10	30		IJEEMN
N=C(NOC(=O)c1ccc(Br)cc1)c1ccc(OCc2ccc(F)cc2)cc1	ZINC000020457918	526810834	/nfs/dbraw/zinc/81/08/34/526810834.db2.gz	DBKRMYLQXNEAFJ-UHFFFAOYSA-N	0	1	443.272	4.645	10	30		IJEEMN
CCCCCCOc1ccc(OCCOc2ccc(C=Nc3nnc[nH]3)cc2OC)cc1	ZINC000100173833	557246062	/nfs/dbraw/zinc/24/60/62/557246062.db2.gz	HTKMQAQIHMFAFO-KOEQRZSOSA-N	0	1	438.528	4.981	10	30		IJEEMN
O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N=NCc1ccc(F)cc1	ZINC000012532531	527339283	/nfs/dbraw/zinc/33/92/83/527339283.db2.gz	ZTUQRAZTVPTLDN-WSDLNYQXSA-N	0	1	448.863	4.634	10	30		IJEEMN
COc1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)cc([N+](=O)[O-])c1O	ZINC000100296609	557256812	/nfs/dbraw/zinc/25/68/12/557256812.db2.gz	DLPPVOXNNQLABK-PIJRJAKLSA-N	0	1	439.493	4.856	10	30		IJEEMN
CCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC	ZINC000100034941	717142067	/nfs/dbraw/zinc/14/20/67/717142067.db2.gz	CVTCBGUQBZQGEG-OAQYLSRUSA-O	0	1	440.582	4.779	10	30		IJEEMN
CCOc1ccccc1C=CC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1	ZINC000020114429	563023770	/nfs/dbraw/zinc/02/37/70/563023770.db2.gz	HJFOMMLRGYCWDM-FMIVXFBMSA-N	0	1	430.552	4.995	10	30		IJEEMN
Cc1cccc(CN=Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])c1	ZINC000012652761	524153338	/nfs/dbraw/zinc/15/33/38/524153338.db2.gz	HOEXTPSJKHXBIA-LPYMAVHISA-N	0	1	444.900	4.803	10	30		IJEEMN
CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	ZINC000095577563	563186395	/nfs/dbraw/zinc/18/63/95/563186395.db2.gz	PFHWJUXVOQEJTM-QHCPKHFHSA-N	0	1	443.547	4.849	10	30		IJEEMN
O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N=NCc1cccc(F)c1	ZINC000012529142	527339344	/nfs/dbraw/zinc/33/93/44/527339344.db2.gz	POSAWWIFLFXNBR-WSDLNYQXSA-N	0	1	448.863	4.634	10	30		IJEEMN
C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1O	ZINC000059198533	519124840	/nfs/dbraw/zinc/12/48/40/519124840.db2.gz	NSFZBVJQXXHNQI-LFIBNONCSA-N	0	1	443.322	4.555	10	30		IJEEMN
CCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC	ZINC000100034944	717141829	/nfs/dbraw/zinc/14/18/29/717141829.db2.gz	CVTCBGUQBZQGEG-NRFANRHFSA-O	0	1	440.582	4.779	10	30		IJEEMN
CCCCCCCCCCCCCCCCOC[C@H](O)CO[P@](=O)([O-])OCC[NH3+]	ZINC000059123583	520002254	/nfs/dbraw/zinc/00/22/54/520002254.db2.gz	OKXWJISJKQKUTN-NRFANRHFSA-N	0	1	439.574	4.938	10	30		IJEEMN
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	ZINC000095577562	563186358	/nfs/dbraw/zinc/18/63/58/563186358.db2.gz	PFHWJUXVOQEJTM-HSZRJFAPSA-N	0	1	443.547	4.849	10	30		IJEEMN