56460561
  -OEChem-05142408422D

 53 56  0     0  0  0  0  0  0999 V2000
   14.1923    0.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0573    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    1.9268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    2.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    1.9315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 23  1  0  0  0  0
 17 40  1  0  0  0  0
 18 24  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 21 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 27  2  0  0  0  0
 23 44  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  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 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56460561

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQAAAADA7BniYz9vdIFACgAyZiZACCiCkhJ6AJmCA+7piNbqLF+9uUNCpuwBvK6Cew0BMOJEABAgACQABIgAIEAASAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(4-chlorophenyl)methyl]-1-piperazinyl]-6,7-dimethoxy-4-quinazolinamine

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[4-(4-chlorobenzyl)piperazino]-6,7-dimethoxy-quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24ClN5O2/c1-28-18-11-16-17(12-19(18)29-2)24-21(25-20(16)23)27-9-7-26(8-10-27)13-14-3-5-15(22)6-4-14/h3-6,11-12H,7-10,13H2,1-2H3,(H2,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
TZKKBEDWSNSXCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
413.1618527

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
413.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=CC=C(C=C4)Cl)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=CC=C(C=C4)Cl)N)OC

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.1618527

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
15  17  8
15  18  8
16  19  8
16  21  8
17  23  8
18  24  8
19  20  8
19  22  8
21  25  8
22  26  8
23  27  8
24  27  8
25  26  8
6  14  8
6  16  8
7  14  8
7  20  8

$$$$