44202706
  -OEChem-05032418322D

 41 45  0     1  0  0  0  0  0999 V2000
    4.2676    0.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6614    0.7043    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2139    2.1651    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.9459    1.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6829    0.4981    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    1.1651    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0799    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    2.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9459    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712    0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891   -0.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683   -1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7143   -1.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830   -2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784    3.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    3.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187    3.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303    2.7791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5565    2.0575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    2.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232    2.0799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232    1.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237   -0.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    1.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0525   -1.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3317   -1.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171   -2.5847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -1.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -0.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3677   -2.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6 25  3  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
44202706

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
569

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB9AAAHgAMAAAADAzhngYwwPMYBACyByRiRASyBAAhggA42CA4bJoK5qLA8dmftAhkyAHY6A+wwPAOQAAAAAACAACAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(10-oxido-3-oxa-6,9-diaza-10-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraen-2-yl)benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-(10-oxido-3-oxa-6,9-diaza-10-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraen-2-yl)benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(10-oxido-3-oxa-6,9-diaza-10-azoniatetracyclo[7.7.0.0<SUP>2,6</SUP>.0<SUP>11,16</SUP>]hexadeca-1(16),10,12,14-tetraen-2-yl)benzonitrile

> <PUBCHEM_IUPAC_NAME>
4-(10-oxido-3-oxa-6,9-diaza-10-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraen-2-yl)benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(10-oxidanidyl-3-oxa-6,9-diaza-10-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraen-2-yl)benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(10-oxido-3-oxa-6,9-diaza-10-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraen-2-yl)benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N4O2/c20-13-14-5-7-15(8-6-14)19-18-16-3-1-2-4-17(16)23(24)22(18)10-9-21(19)11-12-25-19/h1-8H,9-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
GSEIIUKWEHSUKU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
332.12732577

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN2C(=C3C=CC=CC3=[N+]2[O-])C4(N1CCO4)C5=CC=C(C=C5)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN2C(=C3C=CC=CC3=[N+]2[O-])C4(N1CCO4)C5=CC=C(C=C5)C#N

> <PUBCHEM_CACTVS_TPSA>
66.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.12732577

> <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>
13  16  8
13  17  8
14  15  8
14  18  8
15  19  8
16  21  8
17  22  8
18  20  8
19  23  8
20  23  8
21  24  8
22  24  8
4  5  8
4  8  8
5  15  8
7  13  3
8  14  8

$$$$