21002926
  -OEChem-04242421042D

 57 61  0     0  0  0  0  0  0999 V2000
    2.8680    1.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6660   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    1.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -3.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -2.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -3.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6453    4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    3.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.9933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.7631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.9170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 31  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  4 27  1  0  0  0  0
  5 19  1  0  0  0  0
  5 27  2  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 41  1  0  0  0  0
 16 22  1  0  0  0  0
 16 42  1  0  0  0  0
 17 23  2  0  0  0  0
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 18 24  2  0  0  0  0
 18 44  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  2  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 26  2  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21002926

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgAAAAAADCzBngY39vcIFACgAyZjZACCiCkxIqAJ2CA+bJiMbqLE+duUNChswBPI6CewwNAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-benzhydrylpiperazin-1-yl)-6-methoxy-quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(diphenylmethyl)-1-piperazinyl]-6-methoxyquinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-benzhydrylpiperazin-1-yl)-6-methoxyquinazoline

> <PUBCHEM_IUPAC_NAME>
4-(4-benzhydrylpiperazin-1-yl)-6-methoxyquinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(diphenylmethyl)piperazin-1-yl]-6-methoxy-quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-benzhydrylpiperazino)-6-methoxy-quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26N4O/c1-31-22-12-13-24-23(18-22)26(28-19-27-24)30-16-14-29(15-17-30)25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18-19,25H,14-17H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XSRZRSBFUCBUNT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
410.21066147

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)N=CN=C2N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)N=CN=C2N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.21066147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  15  8
11  17  8
12  16  8
12  18  8
13  14  8
14  19  8
14  20  8
15  21  8
16  22  8
17  23  8
18  24  8
19  28  8
20  29  8
21  25  8
22  26  8
23  25  8
24  26  8
28  30  8
29  30  8
4  13  8
4  27  8
5  19  8
5  27  8

$$$$