Mrv1652310101706582D          

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   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB002089

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=C(CC2N(C)CCC3=CC(OC)=C(O)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3

> <INCHI_KEY>
BHLYRWXGMIUIHG-UHFFFAOYSA-N

> <FORMULA>
C19H23NO4

> <MOLECULAR_WEIGHT>
329.3902

> <EXACT_MASS>
329.162708229

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.868927586063705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.1049593069999997

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.36995691314734

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.763064568264014

> <JCHEM_PKA_STRONGEST_BASIC>
7.810592585816691

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
93.8363

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reticuline

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002089

> <GENERIC_NAME>
(S)-Reticuline

$$$$