70138678
  -OEChem-04262412002D

 57 59  0     0  0  0  0  0  0999 V2000
    6.6660    0.6400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2732   11.1620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    5.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    3.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1530    2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    8.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    5.7091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891    2.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6067    4.1536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    7.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    8.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    8.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    7.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    5.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6067    5.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493    2.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    2.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4210    2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5377    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2812    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2697    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0132    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    6.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    8.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    8.7571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    6.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    6.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    9.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    9.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    6.5918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    6.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    7.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    8.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    6.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    3.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1486    2.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1425    5.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    2.6745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    2.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    2.6745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    3.2398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8030    0.7937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6970    1.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5465    1.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3294    2.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2732   11.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 57  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5 28  1  0  0  0  0
  5 31  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 43  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  2  0  0  0  0
  8 22  1  0  0  0  0
  8 24  1  0  0  0  0
  8 46  1  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  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
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 45  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70138678

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQAAAADQ7hniY39vbIFACgAyZjZACCiCkxJ6AJ2KA+7piNLuLF+9vGPCru0BvK6Cew0BMOIGABAgACQBBAwAIEAASAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-chloro-5-methoxy-phenyl)-6-methoxy-7-(4-piperidylmethoxy)quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-(4-piperidinylmethoxy)-4-quinazolinamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-chloro-5-methoxyphenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-chloranyl-5-methoxy-phenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-chloro-5-methoxy-phenyl)-[6-methoxy-7-(4-piperidylmethoxy)quinazolin-4-yl]amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25ClN4O3.ClH/c1-28-15-3-4-17(23)19(9-15)27-22-16-10-20(29-2)21(11-18(16)25-13-26-22)30-12-14-5-7-24-8-6-14;/h3-4,9-11,13-14,24H,5-8,12H2,1-2H3,(H,25,26,27);1H

> <PUBCHEM_IUPAC_INCHIKEY>
AGKISMWSBVBCCA-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
464.1381961

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26Cl2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
465.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)Cl)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCNCC4.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)Cl)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCNCC4.Cl

> <PUBCHEM_CACTVS_TPSA>
77.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.1381961

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  8
16  18  8
17  21  8
18  19  8
19  20  8
20  21  8
20  22  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
7  19  8
7  23  8
9  22  8
9  23  8

$$$$