23130323
  -OEChem-05042401522D

 58 60  0     0  0  0  0  0  0999 V2000
    8.0866    1.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    4.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    3.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8988    4.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4824    3.6909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8988    2.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    5.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    5.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526    4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2095    5.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526    3.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866    4.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866    2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1880    5.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206    4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206    3.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717    5.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    1.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853    6.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    7.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    7.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    7.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    7.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    6.0658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    5.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1024    3.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866    5.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3159    5.0457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7947    5.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0601    6.2590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6836    4.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6836    2.8809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2  7  1  0  0  0  0
  2 19  2  0  0  0  0
  3  8  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 52  1  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 25  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 53  1  0  0  0  0
 24 27  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  2  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23130323

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAEAAAAAAHgAYAAAACCzBgAQDAAICAACoAaRyZAAAAAAgAgAYKAEoAFgIAAoAgQAEAAAAgACIgYMQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N'-dicyclohexylmethanediimine;1-ethyl-2H-benzotriazol-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
N,N'-dicyclohexylmethanediimine;1-ethyl-2H-benzotriazol-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>&apos;-dicyclohexylmethanediimine;1-ethyl-2<I>H</I>-benzotriazol-4-one

> <PUBCHEM_IUPAC_NAME>
N,N'-dicyclohexylmethanediimine;1-ethyl-2H-benzotriazol-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N'-dicyclohexylmethanediimine;1-ethyl-2H-benzotriazol-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexyl(cyclohexyliminomethylene)amine;1-ethyl-2H-benzotriazol-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22N2.C8H9N3O/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-2-11-6-4-3-5-7(12)8(6)9-10-11/h12-13H,1-10H2;3-5,10H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JNLGQSSUKLXUMD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
369.25286063

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
369.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=CC=CC(=O)C2=NN1.C1CCC(CC1)N=C=NC2CCCCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=CC=CC(=O)C2=NN1.C1CCC(CC1)N=C=NC2CCCCC2

> <PUBCHEM_CACTVS_TPSA>
69.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.25286063

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  23  8
22  24  8
23  26  8
24  27  8
26  27  8
4  20  8
4  5  8
5  6  8
6  22  8

$$$$