Mrv1652305271900082D          

 21 24  0  0  0  0            999 V2000
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    5.9679   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2556   -2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -4.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -5.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -5.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802   -5.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925   -3.8657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3926   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802   -2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -3.8657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6802   -4.2820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5692   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0955   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049   -4.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018   -4.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -1.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8135   -1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8296   -4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  2  1  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
  3  2  1  0  0  0  0
  4 12  1  0  0  0  0
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  4  3  2  0  0  0  0
  9 10  1  0  0  0  0
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  5 13  1  0  0  0  0
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  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
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  3 19  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2815

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1

> <INCHI_KEY>
MKXZASYAUGDDCJ-CGTJXYLNSA-N

> <FORMULA>
C18H25NO

> <MOLECULAR_WEIGHT>
271.3972

> <EXACT_MASS>
271.193614427

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.77171760859394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.493774350666667

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.84630398780882

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
82.5632

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.51e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2815

> <NAME>
Dextromethorphan

> <CAS>
125-71-3

> <SYNONYMS>
Balminil DM; Bayer Select Flu Relief; Bayer Select Head & Chest Cold; Bayer Select Night Time Cold; Benylin DM; Benylin dm; Cerose-DM; Chloraseptic DM; Contac Day & Night Cold/Flu Day Caplets; Contac Jr. Non-drowsy Formula; Contac Nighttime Cold Medicine; Contac Severe Cold Formula Maximum Strength; Contac Severe Cold Formula Non-Drowsy; Coricidin Syrup; Cough-X; D-Methorphan; D-Methorphan Hydrobromide; Delsym; delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano; Dextromethorfan; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextromethorphan hydrobromide; Dextromethorphan hydrobromide monohydrate; Dextromethorphan hydrobromide OROS Tablets; Dextrométhorphane; Dextromethorphanum; Dextrometorfano; Dextrometorphan; Dextromorphan; Dexyromethorphan; Dimacol; Dimetapp DM; DM; DMHM; Drixoral Cough; Drixoral Cough & Congestion; Drixoral Cough & Sore Throat; DXM; Endotussin-NN; Endotussin-NN Pediatric; Hold; Koffex DM; L-Methorphan; Levomethorphan; Methorate; Naldecon-DX; Ornex Severe Cold Formula; Orthoxicol; PediaCare 1; PediaCare Cough-Cold Formula; Prestwick_686; Robitussin CF; Robitussin Cold & Cough; Robitussin Cough Calmers; Robitussin DM; Robitussin Maximum Strength Cough; Robitussin pediatric cough; Robitussin Pediatric Cough & Cold; Robitussin Pediatric Night Relief; Romilar; Rondec dm; Ru-Tuss Expectorant; St. Joseph Cough Syrup; Sudafed Cough Syrup; Triaminic; Trind-DM; Tussar DM; Tussi-Organidin; Tussi-Organidin DM NR; Tussi-Organidin DM-S NR; Tylenol Cold and Flu Multi-Symptom; Tylenol Cold and Flu No Drowsiness; Tylenol Cold No Drowsiness; Tylenol Cough + Decongestant Liquid; Tylenol Cough Liquid; Tylenol Flu No Drowsiness Gelcaps; Vicks Formula 44; Viro-Med

> <TYPES>
Organic Compound; Amine; Ether; Drug; Food Toxin; Excitatory Amino Acid Antagonist; Analgesic, Opioid; Antitussive Agent; Metabolite; Synthetic Compound

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