57938798
  -OEChem-04182402062D

 42 44  0     0  0  0  0  0  0999 V2000
    8.1282    2.0614    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -0.9973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0784   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -2.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386   -1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553   -3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7872   -3.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710   -0.9468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342   -1.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785   -2.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856   -0.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546   -2.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4791   -1.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0481   -3.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4710   -3.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3205   -3.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034   -2.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  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  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
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 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57938798

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
406

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgIAAAAADAyBngYz9vcIFACgAyZiZACCiCkhIqAJmCA+7JiNLuLE+duENCpuwBvK6Cew0BMOKEABAgACQABQgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-6,7-dimethoxy-N-methyl-N-(p-tolyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-6,7-dimethoxy-N-methyl-N-(4-methylphenyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-6,7-dimethoxy-<I>N</I>-methyl-<I>N</I>-(4-methylphenyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-chloro-6,7-dimethoxy-N-methyl-N-(4-methylphenyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-6,7-dimethoxy-N-methyl-N-(4-methylphenyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-chloro-6,7-dimethoxy-quinazolin-4-yl)-methyl-(p-tolyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18ClN3O2/c1-11-5-7-12(8-6-11)22(2)17-13-9-15(23-3)16(24-4)10-14(13)20-18(19)21-17/h5-10H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
PHOGMBASULGQSS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
343.1087545

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
343.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N(C)C2=NC(=NC3=CC(=C(C=C32)OC)OC)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N(C)C2=NC(=NC3=CC(=C(C=C32)OC)OC)Cl

> <PUBCHEM_CACTVS_TPSA>
47.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.1087545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  12  8
12  14  8
13  14  8
16  19  8
17  20  8
18  19  8
18  20  8
5  21  8
5  8  8
6  10  8
6  21  8
7  10  8
7  11  8
7  8  8
9  16  8
9  17  8

$$$$