6610278
  -OEChem-10101305032D

 50 53  0     0  0  0  0  0  0999 V2000
    2.8660    1.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9039   -3.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    0.5126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    3.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7872   -1.5273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067    0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -0.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0784    0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553   -1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386   -0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6358   -3.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6243   -4.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5076   -2.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4845   -4.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3678   -3.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3562   -4.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060    0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546   -1.3011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856    1.1125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0481   -2.1273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4791    0.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    3.3801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3277   -1.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0838   -4.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5148   -1.9274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    4.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    4.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4773   -5.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9083   -2.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8895   -4.3734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 26  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3 22  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  2  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  2  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 40  1  0  0  0  0
 25 29  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6610278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
549

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADAyBngY39vbIFACoAydzdACCiCk1IqAJ2CE+7NiNLvLE/duENSpu1BvK6ae42BOOIECBAgACQABAgQIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[(6,7-dimethoxy-4-quinazolinyl)amino]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N4O3/c1-29-20-12-18-19(13-21(20)30-2)24-14-25-22(18)26-16-8-10-17(11-9-16)27-23(28)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,27,28)(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
IMYVCWQAHSYYOO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
400.153541

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
400.4299

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
85.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.153541

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  13  8
12  17  8
12  18  8
13  15  8
14  15  8
16  19  8
16  20  8
17  19  8
18  20  8
23  24  8
23  25  8
24  28  8
25  29  8
28  30  8
29  30  8
5  21  8
5  9  8
6  10  8
6  21  8
8  10  8
8  11  8
8  9  8

$$$$