39071282
  -OEChem-04272400322D

 42 47  0     0  0  0  0  0  0999 V2000
    8.7487    0.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544   -1.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8565   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657   -0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226    0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596   -0.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8565    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4910   -2.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4381    0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596   -2.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895   -2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    1.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1059   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953   -1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0844   -0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4631   -2.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7523   -1.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4416   -2.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8565    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -1.7368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1083   -2.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067    3.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937   -3.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444   -3.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    0.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    3.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886   -1.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2770    0.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705   -2.9969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3589   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8557   -2.6629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 20  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 19  2  0  0  0  0
 15 31  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 28  2  0  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39071282

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oAAAAAAAAAAAAAAAAAAAAWLAAAA8eIEAAAAAAFgB/gAAHgAAAAAADAzBnwQ98P8MGACoA7Z3ZACCgC03EqAJ2CG4dNiIaPrA3fGUJYhogALIyecYicCeAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phenyl(8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
phenyl(8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]eicosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
phenyl(8,11,13,20-tetrazapentacyclo[11.7.0.0<SUP>2,10</SUP>.0<SUP>3,8</SUP>.0<SUP>14,19</SUP>]icosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)methanone

> <PUBCHEM_IUPAC_NAME>
phenyl(8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenyl(8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phenyl(8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]eicosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H14N4O/c28-22(15-8-2-1-3-9-15)21-20-19(18-12-6-7-13-26(18)21)23-25-16-10-4-5-11-17(16)27(23)14-24-20/h1-14H

> <PUBCHEM_IUPAC_INCHIKEY>
FXCNUJDOOAWLFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
362.11676108

> <PUBCHEM_MOLECULAR_FORMULA>
C23H14N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
362.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)C2=C3C(=C4N2C=CC=C4)C5=NC6=CC=CC=C6N5C=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)C2=C3C(=C4N2C=CC=C4)C5=NC6=CC=CC=C6N5C=N3

> <PUBCHEM_CACTVS_TPSA>
51.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.11676108

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  12  8
11  17  8
12  20  8
14  18  8
15  19  8
17  22  8
18  19  8
2  10  8
2  15  8
2  7  8
20  23  8
21  24  8
21  25  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
3  11  8
3  13  8
3  9  8
4  12  8
4  9  8
5  13  8
5  8  8
6  7  8
6  8  8
6  9  8
7  14  8
8  10  8

$$$$