56696133
  -OEChem-05092409132D

 64 68  0     0  0  0  0  0  0999 V2000
    4.6660   -3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    3.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    4.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    3.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 22  1  0  0  0  0
  2 31  1  0  0  0  0
  3 24  1  0  0  0  0
  3 34  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 17 25  2  0  0  0  0
 18 26  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 23 28  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 54  1  0  0  0  0
 30 33  2  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 35  2  0  0  0  0
 32 59  1  0  0  0  0
 33 35  1  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56696133

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHwAAAAAADAzBnw4z9vcIFACgAyZiZACCiCkhIqAJmCA+7JiNbqLE+duUNCpuwBvK6Cew0JMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(2-phenylethyl)quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(2-fluorophenyl)-1-piperazinyl]-6,7-dimethoxy-2-(2-phenylethyl)quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(2-phenylethyl)quinazoline

> <PUBCHEM_IUPAC_NAME>
4-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(2-phenylethyl)quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(2-phenylethyl)quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(2-fluorophenyl)piperazino]-6,7-dimethoxy-2-phenethyl-quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H29FN4O2/c1-34-25-18-21-23(19-26(25)35-2)30-27(13-12-20-8-4-3-5-9-20)31-28(21)33-16-14-32(15-17-33)24-11-7-6-10-22(24)29/h3-11,18-19H,12-17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VCEQFPLFICHWLY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
472.22745434

> <PUBCHEM_MOLECULAR_FORMULA>
C28H29FN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
472.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)CCC3=CC=CC=C3)N4CCN(CC4)C5=CC=CC=C5F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)CCC3=CC=CC=C3)N4CCN(CC4)C5=CC=CC=C5F)OC

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.22745434

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
12  14  8
13  17  8
13  18  8
14  15  8
14  19  8
15  21  8
17  25  8
18  26  8
19  22  8
21  24  8
22  24  8
25  27  8
26  27  8
28  29  8
28  30  8
29  32  8
30  33  8
32  35  8
33  35  8
6  12  8
6  16  8
7  15  8
7  16  8

$$$$