Mrv0541 09051314562D          

 31 32  0  0  0  0            999 V2000
    2.3645   -2.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9812    1.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8062    2.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0936    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3311    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7436    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7436    3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686    3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9812    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8062    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2187    3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3 26  1  0  0  0  0
  3 30  1  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01236

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(O)C=C(C=C1)C(CCCNCCC1=CC(OC)=C(OC)C=C1)(C#N)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N2O4/c1-18(2)25(17-26,20-8-10-22(29-3)21(28)16-20)12-6-13-27-14-11-19-7-9-23(30-4)24(15-19)31-5/h7-10,15-16,18,27-28H,6,11-14H2,1-5H3

> <INCHI_KEY>
VAUMWVGUBVPENJ-UHFFFAOYSA-N

> <FORMULA>
C25H34N2O4

> <MOLECULAR_WEIGHT>
426.5485

> <EXACT_MASS>
426.251857586

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9976343930581366

> <JCHEM_AVERAGE_POLARIZABILITY>
49.49713505643499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(3-hydroxy-4-methoxyphenyl)-2-(propan-2-yl)pentanenitrile

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
3.739951723552825

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.701215147875237

> <JCHEM_PKA_STRONGEST_BASIC>
10.420199390231048

> <JCHEM_POLAR_SURFACE_AREA>
83.74000000000001

> <JCHEM_REFRACTIVITY>
122.87089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01236

> <NAME>
Verapamil metabolite D-715 (PR-22)

$$$$