Mrv0541 09211104392D          

 39 42  0  0  0  0            999 V2000
    4.6287    3.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    2.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    2.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.9370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432    2.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412    3.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142    3.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624    3.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    2.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    2.0388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    1.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    0.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571    1.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571    2.0388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025    1.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9121    0.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449   -1.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681   -1.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -1.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -1.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392   -1.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -1.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  5 20  1  0  0  0  0
 15 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D2767

> <SMILES>
CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CN=C21

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3

> <INCHI_KEY>
InChIKey=RONZAEMNMFQXRA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.35477323381213

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
265.157897623

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N3

> <JCHEM_IUPAC>
5-methyl-2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene

> <JCHEM_LOGP>
3.2079827549999997

> <JCHEM_MASS>
265.3529

> <JCHEM_POLAR_SURFACE_AREA>
19.37

> <JCHEM_REFRACTIVITY>
82.65530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_TRADITIONAL_IUPAC>
mirtazapine

$$$$