Mrv0541 09051314502D          

 20 20  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
    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
    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
    3.7935   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6353    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
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  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 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01234

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C=C(C=C1)C(CCCN)(C#N)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O2/c1-12(2)16(11-18,8-5-9-17)13-6-7-14(19-3)15(10-13)20-4/h6-7,10,12H,5,8-9,17H2,1-4H3

> <INCHI_KEY>
UCWOSFAANAZHKR-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O2

> <MOLECULAR_WEIGHT>
276.374

> <EXACT_MASS>
276.183778022

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9993744647830821

> <JCHEM_AVERAGE_POLARIZABILITY>
31.84775720997506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.5297656989999986

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.20347648139716

> <JCHEM_POLAR_SURFACE_AREA>
68.27000000000001

> <JCHEM_REFRACTIVITY>
80.28459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01234

> <NAME>
Verapamil metabolite D-620

> <UNII>
1HT7NT1N2O

$$$$