70041148
  -OEChem-05112406012D

 64 67  0     1  0  0  0  0  0999 V2000
   10.7282    4.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8450    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    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641   -1.3450    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
    7.2641   -0.3450    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   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    4.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120   -4.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520   -4.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -2.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -3.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    4.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    4.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    4.1815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 17  2  0  0  0  0
  3 25  1  0  0  0  0
  3 32  1  0  0  0  0
  4 26  1  0  0  0  0
  4 34  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  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 16  2  0  0  0  0
  7 23  1  0  0  0  0
  8 17  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 53  1  0  0  0  0
 23 27  1  0  0  0  0
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 24 54  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 33  2  0  0  0  0
 30 57  1  0  0  0  0
 31 33  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70041148

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
669

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQAAAADS7BnyYz9vdIFACoAydydACCiCkhJ6AJmCG+7piNbrLF+/uUNCpu0BvK6Cew0BMOJEABAgACQABIgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]piperazin-1-yl]-3-methyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[2-(4-chlorophenyl)-6,7-dimethoxy-4-quinazolinyl]-1-piperazinyl]-3-methylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]piperazin-1-yl]-3-methylbutanamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]piperazin-1-yl]-3-methylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]piperazin-1-yl]-3-methyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]piperazino]-3-methyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30ClN5O3/c1-15(2)22(23(27)32)30-9-11-31(12-10-30)25-18-13-20(33-3)21(34-4)14-19(18)28-24(29-25)16-5-7-17(26)8-6-16/h5-8,13-15,22H,9-12H2,1-4H3,(H2,27,32)

> <PUBCHEM_IUPAC_INCHIKEY>
LWZIUVPJCJPMBG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
483.2037175

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
484.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)N)N1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C(=O)N)N1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
93.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
483.2037175

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  3
16  20  8
20  21  8
20  22  8
21  24  8
22  25  8
24  26  8
25  26  8
27  28  8
27  29  8
28  30  8
29  31  8
30  33  8
31  33  8
7  16  8
7  23  8
9  21  8
9  23  8

$$$$