Mrv0541 09051314482D          

 21 21  0  0  0  0            999 V2000
    7.1230   -5.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -6.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0271   -1.6091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -2.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6146   -2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376   -1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665   -1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7269   -3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376   -4.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665   -4.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376   -5.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6146   -0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665   -5.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -5.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085   -5.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665   -6.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022020

> <DATABASE_NAME>
chemdb

> <SMILES>
CNCCCC(C#N)(C(C)C)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3

> <INCHI_KEY>
WLOBUUJURNEQCL-UHFFFAOYSA-N

> <FORMULA>
C17H26N2O2

> <MOLECULAR_WEIGHT>
290.4005

> <EXACT_MASS>
290.199428086

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.061140560430474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-(propan-2-yl)pentanenitrile

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.962346092666666

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.541819612039124

> <JCHEM_POLAR_SURFACE_AREA>
54.28

> <JCHEM_REFRACTIVITY>
85.0592

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-2-isopropyl-5-(methylamino)pentanenitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
Verapamil  metabolite D-617

$$$$