69365031
  -OEChem-04262414512D

 42 45  0     1  0  0  0  0  0999 V2000
    2.8718    0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560   -2.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740    1.0226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419    1.0226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334   -0.4722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011   -1.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    1.5226    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5080   -0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240   -1.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -1.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -2.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469   -1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060    3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9721    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9721    2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0449    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    1.3325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    2.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880    2.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284   -2.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060    0.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7898   -1.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5090    1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5090    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    0.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -0.7680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -1.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -3.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -3.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -3.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  2  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  2  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69365031

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAzBngY39vfIFACgAyZjZACCiCkxIqAJ2KA/7JiPLmLE+duFNCpu0Bva6Cew0BMOIEABAgQCUABAgAIECASgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10,11-dimethoxy-7-methyl-6-phenyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene

> <PUBCHEM_IUPAC_CAS_NAME>
10,11-dimethoxy-7-methyl-6-phenyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene

> <PUBCHEM_IUPAC_NAME_MARKUP>
10,11-dimethoxy-7-methyl-6-phenyl-2,4,6,8-tetrazatricyclo[7.3.1.0<SUP>5,13</SUP>]trideca-1(12),2,4,9(13),10-pentaene

> <PUBCHEM_IUPAC_NAME>
10,11-dimethoxy-7-methyl-6-phenyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,11-dimethoxy-7-methyl-6-phenyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10,11-dimethoxy-7-methyl-6-phenyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N4O2/c1-11-21-16-15-13(9-14(23-2)17(16)24-3)19-10-20-18(15)22(11)12-7-5-4-6-8-12/h4-11,21H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
JCDUAOOVMBDPKJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
322.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1NC2=C3C(=CC(=C2OC)OC)N=CN=C3N1C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1NC2=C3C(=CC(=C2OC)OC)N=CN=C3N1C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.14297583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  16  8
13  17  8
13  18  8
14  15  8
15  16  8
17  20  8
18  21  8
20  22  8
21  22  8
5  10  8
5  19  8
6  12  8
6  19  8
7  11  3
8  10  8
8  12  8
8  9  8
9  14  8

$$$$