61336
  -OEChem-05082408342D

 59 64  0     0  0  0  0  0  0999 V2000
    5.6860    5.3168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4180    5.3168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    1.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453    0.8410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -3.1569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670   -3.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5520    5.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5520    3.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860    4.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4180    4.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520    6.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0520    6.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360    2.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    3.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3280    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588    2.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4340    2.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3361    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8317   -0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629   -0.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -1.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350   -4.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534   -5.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846   -5.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214   -6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526   -6.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -6.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    5.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9550    5.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    6.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620    7.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5151    6.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5889    6.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7420    7.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151    6.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919    4.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8614    4.1262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4316    1.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    2.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8742    2.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1095   -0.3932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    0.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577   -2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -2.7557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -0.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546   -1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -4.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312   -4.9186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -6.4481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7794   -6.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512   -7.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 36  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 44  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
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 28 29  2  0  0  0  0
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 32 34  2  0  0  0  0
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 33 35  2  0  0  0  0
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 34 35  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61336

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
773

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGDAAAAAADxVAAAHAAYAAAADAiBGAAzwMLAAACCAiRCQACCAAAhAgAIiAAAZIiIICLA0dGEIAhokALIyCcQgIAOgACAQAASAAAAAQCAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenylazo-1-naphthyl)diazene

> <PUBCHEM_IUPAC_CAS_NAME>
(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenyldiazenyl-1-naphthalenyl)diazene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenyldiazenylnaphthalen-1-yl)diazene

> <PUBCHEM_IUPAC_NAME>
(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenyldiazenylnaphthalen-1-yl)diazene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenyldiazenylnaphthalen-1-yl)diazene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenylazo-1-naphthyl)diazene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H24N6/c1-29(2)30-26-14-8-13-22-25(17-18-27(31-29)28(22)26)35-34-24-16-15-23(20-11-6-7-12-21(20)24)33-32-19-9-4-3-5-10-19/h3-18,30-31H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YCUVUDODLRLVIC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.4

> <PUBCHEM_EXACT_MASS>
456.20624479

> <PUBCHEM_MOLECULAR_FORMULA>
C29H24N6

> <PUBCHEM_MOLECULAR_WEIGHT>
456.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC=C6)C=CC=C3N1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC=C6)C=CC=C3N1)C

> <PUBCHEM_CACTVS_TPSA>
73.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.20624479

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
10  15  8
13  16  8
13  17  8
14  18  8
15  19  8
16  18  8
17  19  8
20  21  8
20  23  8
21  22  8
21  25  8
22  24  8
22  27  8
23  26  8
24  26  8
25  28  8
27  29  8
28  29  8
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8
8  10  8
8  13  8
8  9  8
9  14  8

$$$$