1573
  Mrv0541 02231215342D          

 31 36  0  0  1  0            999 V2000
    4.1891   -0.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -3.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    1.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5974   -1.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541   -1.4447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1685   -1.8572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8830   -1.4447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7397   -1.8572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9308   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541   -0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8830   -0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -2.6822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1685   -2.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541   -3.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1883   -2.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373    3.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7348    3.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1209   -2.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -2.0502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  6  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
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  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
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  7 30  1  6  0  0  0
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  9 12  1  0  0  0  0
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 11 13  1  0  0  0  0
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 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
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 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01573

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(OCC4=CC=CC=C4)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-10,17-19,23,26H,11-14H2,1H3/t17-,18+,19-,23-,24-/m0/s1

> <INCHI_KEY>
RDJGWRFTDZZXSM-RNWLQCGYSA-N

> <FORMULA>
C24H25NO3

> <MOLECULAR_WEIGHT>
375.4602

> <EXACT_MASS>
375.183443671

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9935614445991016

> <JCHEM_AVERAGE_POLARIZABILITY>
41.37804001047061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-10-(benzyloxy)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-ol

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.067424400333334

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.782739176532335

> <JCHEM_PKA_STRONGEST_BASIC>
9.18841748648718

> <JCHEM_POLAR_SURFACE_AREA>
41.93

> <JCHEM_REFRACTIVITY>
109.21730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01573

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Benzylmorphine

$$$$