Mrv1652310211601102D          

 33 34  0  0  1  0            999 V2000
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   -0.3020   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  4 22  1  6  0  0  0
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 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12605

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=CC(CCN(C)CCC[C@](C#N)(C(C)C)C2=CC=C(OC)C(OC)=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H36N2O4/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t27-/m0/s1

> <INCHI_KEY>
VAZNEHLGJGSQEL-MHZLTWQESA-N

> <FORMULA>
C27H36N2O4

> <MOLECULAR_WEIGHT>
452.595

> <EXACT_MASS>
452.267507647

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
51.46277270474104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-(2-{[(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-4-(propan-2-yl)butyl](methyl)amino}ethyl)benzoate

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
5.3620053163333345

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.521102046436395

> <JCHEM_POLAR_SURFACE_AREA>
71.79

> <JCHEM_REFRACTIVITY>
131.74679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-(2-{[(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-4-isopropylbutyl](methyl)amino}ethyl)benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12605

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Etripamil

> <SYNONYMS>
Etripamil

$$$$