64807
 OpenBabel05082101102D

 52 53  0  0  1  0  0  0  0  0999 V2000
    2.8660   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  2  0  0  0  0
  3 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
64807

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
443

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADwjBmAYyyIIABACoAjTzTACCAAAkAgAIiAEwbMgIJjqAtZmAMYBmwAEI6ceYyOCPwAAAAAACAACAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[3-(4-tert-butylphenyl)-2-methyl-propylidene]amino]benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[[3-(4-tert-butylphenyl)-2-methylpropylidene]amino]benzoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[[3-(4-<I>tert</I>-butylphenyl)-2-methylpropylidene]amino]benzoate

>  <PUBCHEM_IUPAC_NAME>
methyl 2-[[3-(4-tert-butylphenyl)-2-methylpropylidene]amino]benzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[[3-(4-tert-butylphenyl)-2-methyl-propylidene]amino]benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[3-(4-tert-butylphenyl)-2-methyl-propylidene]amino]benzoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27NO2/c1-16(14-17-10-12-18(13-11-17)22(2,3)4)15-23-20-9-7-6-8-19(20)21(24)25-5/h6-13,15-16H,14H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RBAUBIIMPLZNGC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.5

>  <PUBCHEM_EXACT_MASS>
337.204179

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H27NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
337.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC=C(C=C1)C(C)(C)C)C=NC2=CC=CC=C2C(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=CC=C(C=C1)C(C)(C)C)C=NC2=CC=CC=C2C(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
38.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.204179

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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>
10  14  8
10  15  8
11  16  3
12  14  8
13  15  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
5  12  8
5  13  8

$$$$
