Table III.

First screening drugs extracted from CMAP (scores <-0.85).

No.	CMAP name	Score	STITCH	Canonical SMILES
6817	Verteporfin	−1	Verteporfin	CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C6(C(C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C) CCC(=O)OC)C(=C3C)CCC(=O)O)C=C
4578	Apigenin	−0.964	Apigenin	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
4567	Cefixime	−0.912	Cefixime	C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCC(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O
7382	Prestwick-685	−0.901	Clofazimine	CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl
4662	Menadione	−0.896	Menadione	CC1=CC(=O)C2=CC=CC=C2C1=O
6313	Baclofen	−0.889	Baclofen	C1=CC(=CC=C1C(CC(=O)O)CN)Cl
6296	Dequalinium chloride	−0.883	Dequalinium	CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.[Cl−].[Cl−]
4647	Butyl hydroxybenzoate	−0.882	Butylparaben	CCCCOC(=O)C1=CC=C(C=C1)O
4645	Naloxone	−0.876	Naloxone	C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O
3556	Verteporfin	−0.868	Verteporfin	CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C6(C(C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C) CCC(=O)OC)C(=C3C)CCC(=O)O)C=C
4556	Paroxetine	−0.865	Paroxetine	C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
1850	Acetazolamide	−0.863	Acetazolamide	CC(=O)NC1=NN=C(S1)S(=O)(=O)N
5089	Gliclazide	−0.86	Gliclazide	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
1155	Valproic acid	−0.859	Valproate	CCCC(CCC)C(=O)O
2901	Metacycline	−0.855	Methacycline	CN(C)C1C2C(C3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=O)C(=C1O)C(=O)N)O)O)O.Cl

CMAP, Connectivity Map; STITCH, Search Tool for Interactions of Chemicals; SMILES, Simplified Molecular-Input Line-Entry System.