Mrv0541 03161502502D          

 40 44  0  0  1  0            999 V2000
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   -0.0734    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    8.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    6.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3556    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    8.5353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    2.9381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    0.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    2.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    2.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    0.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407    2.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
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 16 11  2  0  0  0  0
 17  5  1  0  0  0  0
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 22  9  1  0  0  0  0
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 33 10  1  0  0  0  0
 15 34  1  1  0  0  0
 18 35  1  6  0  0  0
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 25 40  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET01376

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@]([H])(N)CC[C@@]12[H])C1=NC=C(C=C1)C1=CC(F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29FN2O2/c1-15-25-23(22-9-6-20(28)12-18(22)13-24(25)26(30)31-15)10-8-21-7-5-17(14-29-21)16-3-2-4-19(27)11-16/h2-5,7-8,10-11,14-15,18,20,22-25H,6,9,12-13,28H2,1H3/b10-8+/t15-,18+,20-,22-,23+,24-,25+/m1/s1

> <INCHI_KEY>
GTYWVNGLHQVHBJ-FRGGEYDCSA-N

> <FORMULA>
C26H29FN2O2

> <MOLECULAR_WEIGHT>
420.528

> <EXACT_MASS>
420.221306345

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.220764570131266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,3aS,4S,4aR,7R,8aR,9aR)-7-amino-4-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-3-methyl-dodecahydronaphtho[2,3-c]furan-1-one

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.242000880333333

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.446020695358138

> <JCHEM_POLAR_SURFACE_AREA>
65.21

> <JCHEM_REFRACTIVITY>
118.70759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aS,4S,4aR,7R,8aR,9aR)-7-amino-4-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-3-methyl-decahydro-3H-naphtho[2,3-c]furan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01376

> <NAME>
amine metabolite (M19)

> <UNII>
513C7Y5G0B

$$$$