90489020
  -OEChem-01121811503D

 43 44  0     0  0  0  0  0  0999 V2000
   -1.5124    2.3460    0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159   -2.1965    0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    1.9610    0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -0.2171    0.2835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9025    0.2587   -0.7643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -0.0445    1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -0.1218   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    0.0277    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -0.2795   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742    1.2208    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -1.1150    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704   -0.3713   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -1.0646    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174    1.2712   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114    0.1285   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580    0.7540   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -1.5992   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011    0.6518    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692   -1.7014   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0568   -0.5760    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547    3.5212   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7869    0.2004   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551   -3.0544   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.8268    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -0.9167    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096    0.7670   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -0.9937   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -1.0518    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    0.6067   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -1.1419   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -2.0494    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977    2.1708   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037   -2.4856   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9491    1.5204    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -2.6574   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1026   -0.6558    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    4.3164   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    3.8547    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    3.3936   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    2.6209    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6578   -3.4532   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398   -2.5250   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241   -3.8898   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 40  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  2  0  0  0  0
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 11 31  1  0  0  0  0
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 12 17  2  0  0  0  0
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 14 32  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13948

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VWEDZTZAXHMZIL-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$