69366617
  -OEChem-05112411482D

 45 48  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
    4.6419    0.0225    0.0000 C   0  0  0  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
    5.5080    2.5226    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
    7.2400    1.5226    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
    3.7319   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419    3.0226    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
    6.1185    2.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    3.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    3.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319    2.4856    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 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  2  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69366617

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

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

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-ethyl-10,11-dimethoxy-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>
7-ethyl-10,11-dimethoxy-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>
7-ethyl-10,11-dimethoxy-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>
7-ethyl-10,11-dimethoxy-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>
7-ethyl-10,11-dimethoxy-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>
7-ethyl-10,11-dimethoxy-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/C19H20N4O2/c1-4-15-22-17-16-13(10-14(24-2)18(17)25-3)20-11-21-19(16)23(15)12-8-6-5-7-9-12/h5-11,15,22H,4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RTPVPHAWUZEBGT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
336.15862589

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1NC2=C3C(=CC(=C2OC)OC)N=CN=C3N1C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1NC2=C3C(=CC(=C2OC)OC)N=CN=C3N1C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.15862589

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  18  8
12  19  8
13  17  8
14  16  8
16  17  8
18  21  8
19  22  8
21  23  8
22  23  8
5  11  8
5  20  8
6  13  8
6  20  8
7  10  3
8  14  8
8  9  8
9  11  8
9  13  8

$$$$