854
  Mrv0541 02231215032D          

 20 23  0  0  1  0            999 V2000
    2.0103   -0.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    0.6944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064   -0.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4924    0.0397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4924    0.8317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6456   -0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937   -1.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2132   -0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069    0.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  5  2  1  1  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2914

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2

> <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+/m0/s1

> <INCHI_KEY>
JAQUASYNZVUNQP-USXIJHARSA-N

> <FORMULA>
C17H23NO

> <MOLECULAR_WEIGHT>
257.3706

> <EXACT_MASS>
257.177964363

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.835843009547546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]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>
levorphanol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2914

> <NAME>
Levorphanol

> <CAS>
77-07-6

> <SYNONYMS>
Aromarone; Cetarin; Dea No. 9220; Dea No. 9733; Lemoran; Levo-Dromoran; Levorfanol; Levorfanolo; Levorphan; Levorphanal; Lévorphanol; Levorphanol Dl-Form; Levorphanolum; Methorphinan; Racemethorphanum

> <TYPES>
Organic Compound; Amine; Drug; Analgesic, Opioid; Narcotic; Metabolite; Synthetic Compound

$$$$