34154
  -OEChem-10051721283D

 37 38  0     0  0  0  0  0  0999 V2000
    0.3992   -0.5589    0.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370    0.1778   -0.9601 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327   -1.2896    0.7338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973    2.0858    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    0.8676    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -0.4010    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -0.8198   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    3.0298    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975    2.8596   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918    0.5050   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    1.0098   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -1.3282   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835   -0.5086    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -1.5302    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795   -1.3879   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157   -0.1179   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   -2.5935   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    1.7995    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    1.5338   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594    0.3659   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547    3.4539    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    3.8634    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    2.4991    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    2.2062   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    3.6922   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631    3.2753   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -2.3812    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -1.2334   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    1.9883   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -1.1944    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876   -0.0001    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -2.5198    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    0.6587   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652    0.0060   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055   -2.9894   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9915   -2.3558    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
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  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3  7  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
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 11 29  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 35  1  0  0  0  0
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 17 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08803

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=C(OCC2=NCCN2)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)

> <INCHI_KEY>
QRORCRWSRPKEHR-UHFFFAOYSA-N

> <FORMULA>
C14H20N2O

> <MOLECULAR_WEIGHT>
232.3214

> <EXACT_MASS>
232.157563272

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9945152330323026

> <JCHEM_AVERAGE_POLARIZABILITY>
27.293074073013475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.6446344863333335

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.258453259290148

> <JCHEM_POLAR_SURFACE_AREA>
33.62

> <JCHEM_REFRACTIVITY>
69.5415

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$