Mrv0541 09051314532D          

 20 20  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   -6.3381    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   -4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665   -4.2756    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
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  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>
DBMET01235

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
VNRFDZGJCSCHFU-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>
0.9982884858062616

> <JCHEM_AVERAGE_POLARIZABILITY>
31.907313835390802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-(propan-2-yl)pentanenitrile

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
1.9449467944851477

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.829089593062008

> <JCHEM_PKA_STRONGEST_BASIC>
10.635356678205653

> <JCHEM_POLAR_SURFACE_AREA>
65.28

> <JCHEM_REFRACTIVITY>
80.5769

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01235

> <NAME>
Verapamil metabolite PR-25

> <UNII>
8XRR2EZX43

$$$$