68722946
  -OEChem-04232415582D

 54 57  0     0  0  0  0  0  0999 V2000
    7.2641   -4.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    4.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    4.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    4.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    4.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 13  2  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 29  2  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68722946

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwAQAAAADAzBng4z9vfIFACgAyZiZACCiCkhIqAJmKA+7JiNLqLE+duENCpuwBvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-2-(1-piperidyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-2-(1-piperidinyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(4-fluorophenyl)methyl]-6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-2-piperidin-1-yl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6,7-dimethoxy-2-piperidino-quinazolin-4-yl)-(4-fluorobenzyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25FN4O2/c1-28-19-12-17-18(13-20(19)29-2)25-22(27-10-4-3-5-11-27)26-21(17)24-14-15-6-8-16(23)9-7-15/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
UTUIDCBDUPPROQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
396.19615422

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25FN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCCC3)NCC4=CC=C(C=C4)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCCC3)NCC4=CC=C(C=C4)F)OC

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.19615422

> <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>
14  15  8
15  16  8
15  17  8
16  18  8
17  20  8
18  21  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  29  8
26  29  8
5  13  8
5  14  8
6  13  8
6  16  8

$$$$