52110489
  -OEChem-04162414412D

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    9.8622    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6660   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 26  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
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  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
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 10 36  1  0  0  0  0
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 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
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 25 47  1  0  0  0  0
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 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52110489

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAzBngYz9vfIFACgAyZiZACCiCkhIqAJmKA/bJiObqLE+duVNChs0BPY6CeQwAAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-allyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2-methoxyphenyl)-1-piperazinyl]-N-prop-2-enyl-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(2-methoxyphenyl)piperazin-1-yl]-<I>N</I>-prop-2-enylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-prop-2-enylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-prop-2-enyl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
allyl-[2-[4-(2-methoxyphenyl)piperazino]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N5O/c1-3-12-23-21-17-8-4-5-9-18(17)24-22(25-21)27-15-13-26(14-16-27)19-10-6-7-11-20(19)28-2/h3-11H,1,12-16H2,2H3,(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
LCBSTGUKTXDWAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
375.20591044

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
375.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)NCC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)NCC=C

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.20591044

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  13  8
11  14  8
13  18  8
14  19  8
15  17  8
15  21  8
16  17  8
17  22  8
18  20  8
19  20  8
21  23  8
22  24  8
23  24  8
4  12  8
4  15  8
5  12  8
5  16  8

$$$$