61396
  -OEChem-04262405252D

 50 53  0     0  0  0  0  0  0999 V2000
    3.7320    3.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    3.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    2.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    6.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    4.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    4.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    3.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    5.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.9457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -5.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61396

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBVAAAHAAYAAAADAjBGAQywMLAAACCAiRCQACCAAAhAgAIiIAIdIgIYCLAkZGUIAhgkADIyAcQgIAOiACAQAASACAQAQCAACQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethyl-1-(4-phenylazophenyl)azo-naphthalen-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethyl-1-(4-phenyldiazenylphenyl)azo-2-naphthalenamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethyl-1-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-amine

> <PUBCHEM_IUPAC_NAME>
N-ethyl-1-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethyl-1-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethyl-[1-(4-phenylazophenyl)azo-2-naphthyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21N5/c1-2-25-23-17-12-18-8-6-7-11-22(18)24(23)29-28-21-15-13-20(14-16-21)27-26-19-9-4-3-5-10-19/h3-17,25H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VKWNTWQXVLKCSG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
379.17969569

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21N5

> <PUBCHEM_MOLECULAR_WEIGHT>
379.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=C(C2=CC=CC=C2C=C1)N=NC3=CC=C(C=C3)N=NC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=C(C2=CC=CC=C2C=C1)N=NC3=CC=C(C=C3)N=NC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
61.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.17969569

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  11  8
12  15  8
13  16  8
15  16  8
18  19  8
18  20  8
19  22  8
20  23  8
21  22  8
21  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
6  12  8
6  7  8
6  8  8
7  10  8
7  13  8
8  9  8
9  11  8

$$$$