Mrv1718001121811502D          

 23 24  0  0  0  0            999 V2000
   -1.7837    0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    1.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -1.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    0.8211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13948

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(C#N)=C(OC)C=C1CCNCC1=C(O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-13(17)7-8-20-12-14-5-3-4-6-16(14)21/h3-6,9-10,20-21H,7-8,12H2,1-2H3

> <INCHI_KEY>
VWEDZTZAXHMZIL-UHFFFAOYSA-N

> <FORMULA>
C18H20N2O3

> <MOLECULAR_WEIGHT>
312.369

> <EXACT_MASS>
312.147392512

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.23483169994483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.68542238078089

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.31702614312303

> <JCHEM_PKA_STRONGEST_BASIC>
10.196632288654063

> <JCHEM_POLAR_SURFACE_AREA>
74.51

> <JCHEM_REFRACTIVITY>
89.30250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
25CN-nboh

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13948

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-hydroxybenzyl)-2,5-dimethoxy-4-cyanophenylethylamine

> <SYNONYMS>
25CN-NBOH; NBOH-2C-CN

$$$$