Mrv1572004221607062D          

 23 24  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16  1  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 23 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020844

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CN(C)C(C)C(O)C1=CC=CC=C1)=C(\[H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO/c1-16(19(21)18-13-7-4-8-14-18)20(2)15-9-12-17-10-5-3-6-11-17/h3-14,16,19,21H,15H2,1-2H3/b12-9+

> <INCHI_KEY>
YMJMZFPZRVMNCH-FMIVXFBMSA-N

> <FORMULA>
C19H23NO

> <MOLECULAR_WEIGHT>
281.399

> <EXACT_MASS>
281.177964365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.06906480191864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{methyl[(2E)-3-phenylprop-2-en-1-yl]amino}-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.0352714563333345

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.88099910057328

> <JCHEM_PKA_STRONGEST_BASIC>
8.556378191123796

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
89.9132

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinnamedrine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Cinnamedrine

> <CAS>
90-86-8

$$$$