Mrv0541 02241214502D          

 20 22  0  0  0  0            999 V2000
   -1.7712    1.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299    1.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    1.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136    0.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    1.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -1.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    1.8130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -1.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011811

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC=C(CC2NCCC3=C2C=C(O)C(O)=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2

> <INCHI_KEY>
WZRCQWQRFZITDX-UHFFFAOYSA-N

> <FORMULA>
C16H17NO3

> <MOLECULAR_WEIGHT>
271.3111

> <EXACT_MASS>
271.120843415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.245963941760756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.2310176765251515

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.338482144787472

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.745574891365035

> <JCHEM_PKA_STRONGEST_BASIC>
9.547144490623493

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
77.5961

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
higenamine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011811

> <GENERIC_NAME>
(S)-Higenamine

$$$$