13714119
  -OEChem-04242407272D

 57 60  0     0  0  0  0  0  0999 V2000
   15.0583    3.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0573    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    1.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    1.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    1.1815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 31  1  0  0  0  0
  4 25  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 41  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  2  0  0  0  0
 10 19  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 26 29  2  0  0  0  0
 26 44  1  0  0  0  0
 27 30  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13714119

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQAAAADA7BniYz9vfIFACoAyZidACCiCkhJ6AJmCA+7piNbqLF+9uUNCpu1hvK6Cew0BMOIEBBIgACQABAgIJEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-N-(4-chloro-2-methyl-phenyl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-N-(4-chloro-2-methylphenyl)-1-piperazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-<I>N</I>-(4-chloro-2-methylphenyl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(4-chloro-2-methylphenyl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-N-(4-chloranyl-2-methyl-phenyl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-N-(4-chloro-2-methyl-phenyl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25ClN6O3/c1-13-10-14(23)4-5-16(13)26-22(30)29-8-6-28(7-9-29)21-25-17-12-19(32-3)18(31-2)11-15(17)20(24)27-21/h4-5,10-12H,6-9H2,1-3H3,(H,26,30)(H2,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
YALIMQYUIOLGDD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
456.1676664

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25ClN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
456.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)Cl)NC(=O)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)Cl)NC(=O)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.1676664

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
17  18  8
17  21  8
18  19  8
18  22  8
20  23  8
20  26  8
21  24  8
22  25  8
23  27  8
24  25  8
26  29  8
27  30  8
29  30  8
7  15  8
7  17  8
9  15  8
9  19  8

$$$$