13714111
  -OEChem-05082405482D

 54 57  0     0  0  0  0  0  0999 V2000
   13.3263    0.1550    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
    7.2641   -1.3450    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
    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
    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    1.6550    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
   12.4602    2.6550    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
   13.3263    3.1550    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
    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
   11.9233    2.9650    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
   13.3263    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292    2.9650    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 25  1  0  0  0  0
  2 16  2  0  0  0  0
  3 23  1  0  0  0  0
  3 30  1  0  0  0  0
  4 24  1  0  0  0  0
  4 31  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 15  1  0  0  0  0
  8 19  2  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
  9 40  1  0  0  0  0
 10 19  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 41  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 26  2  0  0  0  0
 23 24  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 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
M  END
> <PUBCHEM_COMPOUND_CID>
13714111

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
608

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQAAAADA7BniYz9vfIFACoAyZidACCiCkhJ6AJmCA+7piNbqLF+9vUNCpu1hvK6Cew0BMOIEABAgACQBBAgAIEAASAIAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23ClN6O3/c1-30-17-11-13-16(12-18(17)31-2)24-20(26-19(13)23)27-7-9-28(10-8-27)21(29)25-15-6-4-3-5-14(15)22/h3-6,11-12H,7-10H2,1-2H3,(H,25,29)(H2,23,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
RSJCWFXTMBXPBW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
442.1520163

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23ClN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
442.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)NC4=CC=CC=C4Cl)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)NC4=CC=CC=C4Cl)N)OC

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.1520163

> <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>
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  20  8
18  19  8
18  21  8
20  23  8
21  24  8
22  25  8
22  26  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
7  15  8
7  17  8
8  15  8
8  19  8

$$$$