163844
  -OEChem-05122408592D

 42 45  0     0  0  0  0  0  0999 V2000
    7.5982    1.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2145   -3.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2258    0.2445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2145    0.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    3.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506    1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    3.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797    3.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506    2.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826    1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6196    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826    2.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7145   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2145   -1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2145   -1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145   -2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7145   -2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2145   -3.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    0.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    0.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    1.1955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    2.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    3.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    3.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    3.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    3.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118   -0.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196    3.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0245   -0.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945   -1.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8345   -1.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045   -2.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2145   -3.9427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345   -3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2145   -2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAFgBwAAAHgAYAAAADAzBngY+xpJqFACoAzV3VACCjCA1IiAa+CE+bNgMJnrE9duENahkxBHI6ce4ycCeAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1,6,8-trien-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1,6,8-trien-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.0<SUP>2,6</SUP>]tetradeca-1,6,8-trien-5-one

> <PUBCHEM_IUPAC_NAME>
4-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1,6,8-trien-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1,6,8-trien-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1,6,8-trien-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O2/c1-23-13-9-7-12(8-10-13)21-18(22)15-11-19-16-6-4-2-3-5-14(16)17(15)20-21/h7-11,20H,2-6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UBLXQFIFWUEVGJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
309.147726857

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
309.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)N2C(=O)C3=CN=C4CCCCCC4=C3N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)N2C(=O)C3=CN=C4CCCCCC4=C3N2

> <PUBCHEM_CACTVS_TPSA>
54.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.147726857

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
14  15  8
14  16  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
3  13  8
3  4  8
4  15  8
5  12  8
5  16  8
6  12  8
6  13  8

$$$$