69641232
  -OEChem-05102408152D

 63 65  0     0  0  0  0  0  0999 V2000
   12.3506    1.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545    3.7272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0205    2.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545    0.7272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8865    3.7272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    1.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060    0.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459    0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    3.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088   -2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545    1.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    2.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    3.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    3.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0205    3.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -3.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525    3.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0205    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -4.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6186    3.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6186    1.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4846    3.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4846    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6248    0.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    0.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -0.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880   -1.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    0.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -2.9074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -2.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    1.8943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017    4.3818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254   -1.8478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697   -1.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -0.7668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -2.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    0.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8865    4.3472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105   -0.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574   -0.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3305    0.7641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -3.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667   -4.6634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -4.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -4.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -4.6309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -3.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2156    1.9172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6186    4.3472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6186    1.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0215    3.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5266    1.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7536    2.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9066    2.7641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  2  0  0  0  0
  3 14  2  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  4 46  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 47  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  3  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  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 28  1  0  0  0  0
 26 57  1  0  0  0  0
 27 29  2  0  0  0  0
 27 58  1  0  0  0  0
 28 30  2  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69641232

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAyBngYz9vbIFACgAyZiZACCiCkhIqAJmKA+bJiMLqLE+duENChs0BNI6CewwIAOgEAAQAASAAAAgACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(3,7-dimethylocta-2,6-dienyl)-N2-(4-methoxyphenyl)-N4-methyl-quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3,7-dimethylocta-2,6-dienyl)-N2-(4-methoxyphenyl)-N4-methylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(3,7-dimethylocta-2,6-dienyl)-2-<I>N</I>-(4-methoxyphenyl)-4-<I>N</I>-methylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
5-(3,7-dimethylocta-2,6-dienyl)-2-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(3,7-dimethylocta-2,6-dienyl)-N2-(4-methoxyphenyl)-N4-methyl-quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(3,7-dimethylocta-2,6-dienyl)-4-(methylamino)quinazolin-2-yl]-(4-methoxyphenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H32N4O/c1-18(2)8-6-9-19(3)12-13-20-10-7-11-23-24(20)25(27-4)30-26(29-23)28-21-14-16-22(31-5)17-15-21/h7-8,10-12,14-17H,6,9,13H2,1-5H3,(H2,27,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
RBHCDWKZFNMPLA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
416.25761166

> <PUBCHEM_MOLECULAR_FORMULA>
C26H32N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
416.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCC1=C2C(=CC=C1)N=C(N=C2NC)NC3=CC=C(C=C3)OC)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC(=CCC1=C2C(=CC=C1)N=C(N=C2NC)NC3=CC=C(C=C3)OC)C)C

> <PUBCHEM_CACTVS_TPSA>
59.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.25761166

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
15  17  8
16  17  8
2  12  8
2  20  8
22  26  8
22  27  8
26  28  8
27  29  8
28  30  8
29  30  8
3  14  8
3  20  8
6  15  8
6  8  8
8  12  8
8  14  8
9  11  1

$$$$