59213598
  -OEChem-04242406132D

 52 55  0     0  0  0  0  0  0999 V2000
    8.9962    0.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    3.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    3.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    3.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  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 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
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59213598

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwAAAAAADQzBnw4z9vcIFACgAyZiZACCiCkhIqAJmCA+7JiNLqLE+duENCpuwBvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-fluorophenyl)-6,7-dimethoxy-4-(4-methyl-1-piperidyl)quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-fluorophenyl)-6,7-dimethoxy-4-(4-methyl-1-piperidinyl)quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-fluorophenyl)-6,7-dimethoxy-4-(4-methylpiperidin-1-yl)quinazoline

> <PUBCHEM_IUPAC_NAME>
2-(2-fluorophenyl)-6,7-dimethoxy-4-(4-methylpiperidin-1-yl)quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-fluorophenyl)-6,7-dimethoxy-4-(4-methylpiperidin-1-yl)quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-fluorophenyl)-6,7-dimethoxy-4-(4-methylpiperidino)quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24FN3O2/c1-14-8-10-26(11-9-14)22-16-12-19(27-2)20(28-3)13-18(16)24-21(25-22)15-6-4-5-7-17(15)23/h4-7,12-14H,8-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MEJBNJDWVMOBCB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
381.18525518

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=CC=C4F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=CC=C4F

> <PUBCHEM_CACTVS_TPSA>
47.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.18525518

> <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>
13  14  8
14  15  8
14  16  8
15  18  8
16  19  8
18  20  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  27  8
25  27  8
5  13  8
5  17  8
6  15  8
6  17  8

$$$$