68781830
  -OEChem-04242422142D

 59 62  0     0  0  0  0  0  0999 V2000
    2.0000    0.4292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3244   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0564   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9162   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4708   -0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0723    0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957   -2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928   -2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3278   -2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1248   -2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0554    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8613   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5364    1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9349    2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7464   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5933   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3664    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9444    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7044    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 43  1  0  0  0  0
  6 16  2  0  0  0  0
  6 22  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  2  0  0  0  0
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  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
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 17 19  1  0  0  0  0
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 18 20  2  0  0  0  0
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 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68781830

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQAAAADC7hniYz9vfIFACgAyZiZACCiCkhJ6AJmKA+7piNLqLF+9uGPCrs0BPK6Cew0BIOJAABAAICQABIAAIABASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-chloro-N2-[1-[(3-ethoxy-4-methoxy-phenyl)methyl]-4-piperidyl]quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-N2-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-piperidinyl]quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-chloro-2-<I>N</I>-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
7-chloro-2-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-chloranyl-N2-[1-[(3-ethoxy-4-methoxy-phenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-7-chloro-quinazolin-2-yl)-[1-(3-ethoxy-4-methoxy-benzyl)-4-piperidyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28ClN5O2/c1-3-31-21-12-15(4-7-20(21)30-2)14-29-10-8-17(9-11-29)26-23-27-19-13-16(24)5-6-18(19)22(25)28-23/h4-7,12-13,17H,3,8-11,14H2,1-2H3,(H3,25,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
JYOULWJCBDUZAA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
441.1931528

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
442.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=C(C=CC(=C4)Cl)C(=N3)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=C(C=CC(=C4)Cl)C(=N3)N)OC

> <PUBCHEM_CACTVS_TPSA>
85.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.1931528

> <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>
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
22  24  8
22  25  8
23  24  8
24  26  8
25  28  8
26  29  8
28  29  8
6  16  8
6  22  8
7  16  8
7  23  8

$$$$