68695833
  -OEChem-04192415002D

 69 72  0     1  0  0  0  0  0999 V2000
    2.8680   -0.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2641   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841    5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 34  1  0  0  0  0
  2 27  2  0  0  0  0
  9  3  1  1  0  0  0
  3 15  1  0  0  0  0
  3 46  1  0  0  0  0
 10  4  1  1  0  0  0
  4 16  2  0  0  0  0
  5 15  2  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  2  0  0  0  0
  8 27  1  0  0  0  0
  8 30  1  0  0  0  0
  8 56  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 47  1  0  0  0  0
 21 27  1  0  0  0  0
 22 26  2  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
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 25 29  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 28 31  2  0  0  0  0
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 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 35  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68695833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
697

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADCzBnwYz9vbIFACoAydydACCiCkjIqAJmKC+bJiMbqLE+fuUNChs1hPI6CewwBAOAEABAAACAAAAgAIAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(1S,2R)-2-[[amino(phenyl)methylene]amino]cyclohexyl]amino]-N-butyl-6-methoxy-quinazoline-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(1S,2R)-2-[[amino(phenyl)methylidene]amino]cyclohexyl]amino]-N-butyl-6-methoxy-2-quinazolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[(1<I>S</I>,2<I>R</I>)-2-[[amino(phenyl)methylidene]amino]cyclohexyl]amino]-<I>N</I>-butyl-6-methoxyquinazoline-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-[[(1S,2R)-2-[[amino(phenyl)methylidene]amino]cyclohexyl]amino]-N-butyl-6-methoxyquinazoline-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(1S,2R)-2-[[azanyl(phenyl)methylidene]amino]cyclohexyl]amino]-N-butyl-6-methoxy-quinazoline-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(1S,2R)-2-[[amino(phenyl)methylene]amino]cyclohexyl]amino]-N-butyl-6-methoxy-quinazoline-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H34N6O2/c1-3-4-16-29-27(34)26-31-21-15-14-19(35-2)17-20(21)25(33-26)32-23-13-9-8-12-22(23)30-24(28)18-10-6-5-7-11-18/h5-7,10-11,14-15,17,22-23H,3-4,8-9,12-13,16H2,1-2H3,(H2,28,30)(H,29,34)(H,31,32,33)/t22-,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FBVRNCQCJSLQNX-PKTZIBPZSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
474.27432435

> <PUBCHEM_MOLECULAR_FORMULA>
C27H34N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
474.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=O)C1=NC2=C(C=C(C=C2)OC)C(=N1)NC3CCCCC3N=C(C4=CC=CC=C4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=O)C1=NC2=C(C=C(C=C2)OC)C(=N1)N[C@H]3CCCC[C@H]3N=C(C4=CC=CC=C4)N

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.27432435

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
15  17  8
17  19  8
17  20  8
18  24  8
18  25  8
19  22  8
20  23  8
22  26  8
23  26  8
24  28  8
25  29  8
28  31  8
29  31  8
9  3  5
10  4  5
5  15  8
5  21  8
7  19  8
7  21  8

$$$$