3016037
  -OEChem-10061700333D

 33 33  0     1  0  0  0  0  0999 V2000
    0.9421   -2.5524    0.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    1.0050   -0.8080 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -0.1021   -0.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5838   -0.0430    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -0.0426    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -1.4193   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -0.1591    1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623    2.2830   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    0.9299   -2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    0.6428    1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321   -0.6779   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    0.6966    1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -0.6240   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281    0.0632    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446    0.8556    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -0.8669    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -1.5778   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -1.4820   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485   -1.1521    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -0.0066    2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    0.5917    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    2.4390    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    2.5155   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    3.0816   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881    0.0618   -2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641    1.7719   -2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    1.0407   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    1.1720    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -1.2086   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -3.3430   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141    1.2360    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -1.1126   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    0.1072    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01505

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(CO)(N(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO/c1-4-12(10-14,13(2)3)11-8-6-5-7-9-11/h5-9,14H,4,10H2,1-3H3

> <INCHI_KEY>
JDCWNZJOVSBOLK-UHFFFAOYSA-N

> <FORMULA>
C12H19NO

> <MOLECULAR_WEIGHT>
193.29

> <EXACT_MASS>
193.146664236

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.556418835007648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)-2-phenylbutan-1-ol

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.087406704333333

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.678104774731828

> <JCHEM_PKA_STRONGEST_BASIC>
9.213321951197912

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
59.725400000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)-2-phenylbutan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$