52109336
  -OEChem-04162412252D

 59 63  0     0  0  0  0  0  0999 V2000
    9.8622    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -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
    8.1301    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.5000    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
    3.8000   -3.5000    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
    4.6660   -4.0000    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
    6.3981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0000    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
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    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
    8.9962    2.5000    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
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    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
    2.0000   -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
   10.7282    2.5000    0.0000 C   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
   10.7282    3.5000    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
    3.5880   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -2.6077    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
    3.1894   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -4.4750    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
    8.3422    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
    2.9132   -1.6546    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
    2.9132    1.6546    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
   11.2651    2.1900    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
    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
   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
  1 22  1  0  0  0  0
  1 30  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 49  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52109336

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx9AAAHgAAAAAADAzBngYz9vcIFACgAyZiZACCiCkhIqAJmCA/bJiObqLE+duVNChswBPY6CeQwAAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(1-piperidyl)quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2-methoxyphenyl)-1-piperazinyl]-4-(1-piperidinyl)quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-piperidin-1-ylquinazoline

> <PUBCHEM_IUPAC_NAME>
2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-piperidin-1-ylquinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-piperidin-1-yl-quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(2-methoxyphenyl)piperazino]-4-piperidino-quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29N5O/c1-30-22-12-6-5-11-21(22)27-15-17-29(18-16-27)24-25-20-10-4-3-9-19(20)23(26-24)28-13-7-2-8-14-28/h3-6,9-12H,2,7-8,13-18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QEFPKMQTLOHKSJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
403.23721057

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
403.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)N5CCCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)N5CCCCC5

> <PUBCHEM_CACTVS_TPSA>
44.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.23721057

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
16  18  8
18  20  8
18  21  8
19  22  8
19  23  8
20  24  8
21  25  8
22  27  8
23  28  8
24  26  8
25  26  8
27  29  8
28  29  8
5  16  8
5  17  8
6  17  8
6  20  8

$$$$