Mrv0541 09211104562D          

 44 47  0  0  0  0            999 V2000
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    2.4822   -4.2406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7739   -2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0626   -1.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6047   -2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4145   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -2.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -5.0615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -5.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -5.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -3.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -4.5221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  6 21  1  0  0  0  0
 16 21  1  0  0  0  0
  1 22  1  0  0  0  0
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  9 36  1  0  0  0  0
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 20 44  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D2934

> <SMILES>
CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3

> <INCHI_KEY>
InChIKey=QSLMDECMDJKHMQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.40420621911463

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
277.183049741

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23N

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

> <JCHEM_LOGP>
4.372104774333334

> <JCHEM_MASS>
277.4033

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
99.30170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_TRADITIONAL_IUPAC>
maprotiline

$$$$