11194531
  -OEChem-10061700333D

 27 27  0     1  0  0  0  0  0999 V2000
    1.3703   -2.4661   -0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501   -0.0891    1.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -0.0216    0.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8609    1.2599   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453   -0.0100    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -1.2613   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    2.5792   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    0.0337   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   -0.0444    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    0.0440   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.0343    1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    0.0099   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    1.2399   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096    1.2705   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -1.2662   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367   -1.2806   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663   -0.0110    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -1.0070    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    2.7149   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780    3.4167   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    2.6443    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    0.0617   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   -0.0742    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    0.0787   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692   -0.0594    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -3.2032   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734    0.0183   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  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 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  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 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01507

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-2-10(11,8-12)9-6-4-3-5-7-9/h3-7,12H,2,8,11H2,1H3

> <INCHI_KEY>
UTUOJASDCBCXIL-UHFFFAOYSA-N

> <FORMULA>
C10H15NO

> <MOLECULAR_WEIGHT>
165.236

> <EXACT_MASS>
165.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.72740473355487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-2-phenylbutan-1-ol

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.2717783733333334

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.691514298237674

> <JCHEM_PKA_STRONGEST_BASIC>
9.23932011393936

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
49.65610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-2-phenylbutan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$