69367654
  -OEChem-04192408012D

 50 53  0     1  0  0  0  0  0999 V2000
    6.3118   -3.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -0.2824    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641    1.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -1.7723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3233   -2.2823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4747   -0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914   -2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312   -1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -2.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479   -3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298   -1.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -2.5985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694   -0.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004   -2.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069   -1.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160   -0.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254   -0.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451   -3.5984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -3.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   -1.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -4.3721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -1.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -3.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 36  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  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 22  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 23  2  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69367654

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAACAAADRzhngY39vcIFgCgAyZjZACCiCkxIqAJ2CA+7JiNPqLE+duEdCpuwBvK6Cew0PMOoEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenyl-piperidin-4-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4S)-1-(6,7-dimethoxy-4-quinazolinyl)-3-phenyl-4-piperidinol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,4<I>S</I>)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenylpiperidin-4-ol

> <PUBCHEM_IUPAC_NAME>
(3S,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenylpiperidin-4-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenyl-piperidin-4-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenyl-piperidin-4-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O3/c1-26-19-10-15-17(11-20(19)27-2)22-13-23-21(15)24-9-8-18(25)16(12-24)14-6-4-3-5-7-14/h3-7,10-11,13,16,18,25H,8-9,12H2,1-2H3/t16-,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MLLWGRKYYZOYGV-AEFFLSMTSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
365.17394160

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(C(C3)C4=CC=CC=C4)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CC[C@@H]([C@H](C3)C4=CC=CC=C4)O)OC

> <PUBCHEM_CACTVS_TPSA>
67.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.17394160

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
8  1  6
12  14  8
12  15  8
13  16  8
14  18  8
15  19  8
16  17  8
16  20  8
17  23  8
18  21  8
19  21  8
20  24  8
23  25  8
24  25  8
5  13  8
5  22  8
6  17  8
6  22  8
7  12  5

$$$$