68739740
  -OEChem-05032422422D

 58 61  0     1  0  0  0  0  0999 V2000
    8.5923   -4.0072    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0793   -2.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.5272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    1.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155   -2.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5272    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    2.0272    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4756   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3474   -2.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4641   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2076   -2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3243   -4.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1960   -3.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9395   -2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    1.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    3.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    4.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    2.6349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    4.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    4.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    2.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    1.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    1.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750   -2.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688    0.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -1.9728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -1.9728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -1.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3171   -4.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7293   -3.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6233   -3.0907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4728   -2.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2557   -2.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 42  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  2  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  7 48  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  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 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 25 27  2  0  0  0  0
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 27 29  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 54  1  0  0  0  0
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 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68739740

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQAAAADQ7hniY39vbIFACgAyZjZACCiCkxJ6AJ2KA+7piNLuLF+9vGPCru0BvK6Cew0BMOoGABAgACQBBAwAIEAASAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-chloro-5-methoxy-phenyl)-6-methoxy-7-[(3-methyl-4-piperidyl)methoxy]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-[(3-methyl-4-piperidinyl)methoxy]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-chloro-5-methoxyphenyl)-6-methoxy-7-[(3-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-[(3-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-chloranyl-5-methoxy-phenyl)-6-methoxy-7-[(3-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-chloro-5-methoxy-phenyl)-[6-methoxy-7-[(3-methyl-4-piperidyl)methoxy]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27ClN4O3/c1-14-11-25-7-6-15(14)12-31-22-10-19-17(9-21(22)30-3)23(27-13-26-19)28-20-8-16(29-2)4-5-18(20)24/h4-5,8-10,13-15,25H,6-7,11-12H2,1-3H3,(H,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
XPMMDCNFEDNLOH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
442.1771684

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
442.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CNCCC1COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=CC(=C4)OC)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CNCCC1COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=CC(=C4)OC)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
77.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.1771684

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  17  8
16  18  8
17  21  8
18  19  8
19  20  8
20  21  8
20  22  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
6  19  8
6  23  8
8  22  8
8  23  8
9  14  3

$$$$