11417567
  -OEChem-10051722433D

 55 58  0     1  0  0  0  0  0999 V2000
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   -6.2165    0.6071    0.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6353   -0.3872    0.3438 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -2.7730    0.7760 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -0.3223    0.6602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5576   -0.0341   -0.2695 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4663   -1.5411    0.1146 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6289    0.9773    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -1.3718    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0976   -0.5667   -1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825   -0.2327   -0.9335 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6695   -0.4162    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8423    1.2499   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    1.5043    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309   -0.7685   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687    0.4430    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651   -1.9038   -2.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8163    0.2865    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7965    1.0704   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2829    3.1798    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    0.0661   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609   -1.6187   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12268

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GUYMHFIHHOEFOA-ZCPGHIKRSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]1(CF)CN(C(=O)C1)[C@@]1([H])CN2CCC3=CC(OC)=C(OC)C=C3[C@]2([H])C[C@]1([H])N

> <INCHI_IDENTIFIER>
InChI=1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/t12-,15+,16+,17+/m1/s1

> <INCHI_KEY>
GUYMHFIHHOEFOA-ZCPGHIKRSA-N

> <FORMULA>
C20H28FN3O3

> <MOLECULAR_WEIGHT>
377.453

> <EXACT_MASS>
377.211469982

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.047218198576488

> <JCHEM_AVERAGE_POLARIZABILITY>
39.93231686052988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.243425289666667

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.917647079629756

> <JCHEM_POLAR_SURFACE_AREA>
68.03

> <JCHEM_REFRACTIVITY>
100.48849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$