44144298
  -OEChem-05082415452D

 40 44  0     1  0  0  0  0  0999 V2000
    2.0000   -2.1359    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    0.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0186    0.4675    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5711    1.9284    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3031    0.9284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401    0.2613    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5711    0.9284    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4371    0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    2.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    2.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6350   -0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -1.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715   -1.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402   -2.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -2.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   -1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    2.9033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    2.9033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    2.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    1.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152    2.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    1.8431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    1.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809   -0.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314    0.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097   -1.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6889   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743   -2.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250   -2.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -2.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -0.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  2  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 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  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 22  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
44144298

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB9AAAHgIMAAAADA7hniYwwPMYBACiAyRiRASSBAAhhwA42CA4bpoKZqLB89mftAhkyAHY6AewwOAOBAAAAAACAAAIAAAAAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chlorophenyl)-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-tetraene

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16ClN3O2/c19-14-7-5-13(6-8-14)18-17-15-3-1-2-4-16(15)22(23)21(17)10-9-20(18)11-12-24-18/h1-8H,9-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
YXSQPKPLLJAPHJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
341.0931045

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
341.8

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

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

> <PUBCHEM_CACTVS_TPSA>
42.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.0931045

> <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>
13  16  8
13  17  8
14  15  8
14  18  8
15  19  8
16  22  8
17  23  8
18  20  8
19  21  8
20  21  8
22  24  8
23  24  8
5  6  8
5  8  8
6  15  8
7  13  3
8  14  8

$$$$