Mrv0541 02241212502D          

 20 22  0  0  0  0            999 V2000
    3.0008   -2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    0.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    1.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025400

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C(CC2=NCCC3=C2C=C(O)C(O)=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,18-20H,5-7H2

> <INCHI_KEY>
CCGUUHSJCGMIMD-UHFFFAOYSA-N

> <FORMULA>
C16H15NO3

> <MOLECULAR_WEIGHT>
269.2952

> <EXACT_MASS>
269.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.194046206003428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.730763274666666

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.660472188115387

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.058800307906761

> <JCHEM_PKA_STRONGEST_BASIC>
5.825418636242373

> <JCHEM_POLAR_SURFACE_AREA>
73.05000000000001

> <JCHEM_REFRACTIVITY>
77.38880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(4-hydroxyphenyl)methyl]-3,4-dihydroisoquinoline-6,7-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,2-Disehydronorcoclaurine

$$$$