Mrv1652303202019002D          

 12 12  0  0  0  0            999 V2000
   32.1429  -15.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8575  -10.5460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8575  -11.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1429  -11.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5719  -10.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1429  -10.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1429  -14.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1429  -12.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4285  -13.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8575  -13.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4285  -13.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8575  -13.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012750

> <DATABASE_NAME>
foodb

> <SMILES>
CN(C)CCC1=CC=C(O)C=C1

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

> <INCHI_KEY>
KUBCEEMXQZUPDQ-UHFFFAOYSA-N

> <FORMULA>
C10H15NO

> <MOLECULAR_WEIGHT>
165.2322

> <EXACT_MASS>
165.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.353187585007067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(dimethylamino)ethyl]phenol

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.6291745590799083

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.308363804255436

> <JCHEM_PKA_STRONGEST_BASIC>
9.187739518335258

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
51.336600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hordenine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012750

> <GENERIC_NAME>
Hordenine

$$$$