Mrv1718009051815192D          

 21 24  0  0  0  0            999 V2000
    0.3877   -0.6404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4121   -0.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    0.7973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7999    0.0908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3826    1.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   -1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609   -0.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243    0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -2.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908    0.9611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    1.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  9  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  1  8  1  6  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  1  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 16  4  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
  4 20  1  6  0  0  0
 16 19  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
 11 14  2  0  0  0  0
  3 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DB14682

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC3=C(C=C(O)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1

> <INCHI_KEY>
JAQUASYNZVUNQP-PVAVHDDUSA-N

> <FORMULA>
C17H23NO

> <MOLECULAR_WEIGHT>
257.3706

> <EXACT_MASS>
257.177964363

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.786417441052194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.903043791334286

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.461597359118004

> <JCHEM_PKA_STRONGEST_BASIC>
9.65585507934564

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
78.08090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14682

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dextrorphan

> <SYNONYMS>
(+)-dextrorphan; (+)-N-methylmorphinan-3-ol; d-3-hydroxy-N-methylmorphinan; Dextro-dromoran; Dextrorphan; Dextrorphane; Dextrorphanum; Levorphanol D-form

$$$$