Mrv1909 05102123152D          

 22 25  0  0  0  0            999 V2000
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   -0.7093   -1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0242   -2.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4182    0.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1451   -2.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    1.6772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    2.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB09307

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC(O)CC12CCC(C3=CC=CC=C13)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3

> <INCHI_KEY>
FDXQKWSTUZCCTM-UHFFFAOYSA-N

> <FORMULA>
C20H23NO

> <MOLECULAR_WEIGHT>
293.41

> <EXACT_MASS>
293.177964365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9987941341335631

> <JCHEM_AVERAGE_POLARIZABILITY>
34.06944244559336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(methylamino)-3-{tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl}propan-2-ol

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.297201167333334

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.857072033674143

> <JCHEM_PKA_STRONGEST_BASIC>
9.91818198156226

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
100.66320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adrafinil

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09307

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxaprotiline

> <SYNONYMS>
Hydroxymaprotiline; Oxaprotilina; Oxaprotiline; Oxaprotilinum

$$$$