Mrv0541 02241218572D          

 26 29  0  0  0  0            999 V2000
    0.9429   -9.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -9.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -8.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -7.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -8.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -9.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -6.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -6.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718   -6.9395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3718   -7.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -5.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718   -5.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -5.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -6.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -6.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -5.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -5.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -9.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -9.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -7.7645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -6.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -5.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -4.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -6.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -7.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -8.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
 11  8  1  0  0  0  0
 17 11  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
  9 25  1  6  0  0  0
 20 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002122

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]12CC3=CC=C(OC)C(OC)=C3C3=C1C(CCN2C)=CC(OC)=C3O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)19(22)18-16(12)13(21)9-11-5-6-14(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1

> <INCHI_KEY>
IDQUPXZJURZAGF-ZDUSSCGKSA-N

> <FORMULA>
C20H23NO4

> <MOLECULAR_WEIGHT>
341.4009

> <EXACT_MASS>
341.162708229

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.555895546618046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S)-3,4,15-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-16-ol

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.924832909

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.975016609913558

> <JCHEM_PKA_STRONGEST_BASIC>
6.620137875595039

> <JCHEM_POLAR_SURFACE_AREA>
51.16000000000001

> <JCHEM_REFRACTIVITY>
97.39680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S)-3,4,15-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-16-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002122

> <GENERIC_NAME>
(S)-Corydine

$$$$