70697563
  -OEChem-05082414432D

 49 52  0     1  0  0  0  0  0999 V2000
    3.8948   -2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.4728    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641    0.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891   -2.0606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8981   -3.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -3.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2071   -2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380   -1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -1.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916   -3.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629   -3.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8333   -3.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5045   -3.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735   -2.3128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5171   -1.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291   -1.2042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494   -1.3699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238   -3.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    2.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    2.5489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    3.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    2.5537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 37  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  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 23  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  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 38  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  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 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
70697563

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAACx/AAAHgAACAAADCzhnwY/9vcIFgCgAzZnZACCiCkxIqAJ2CA+7JiPPuLE+duEdCpuwBva6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S)-1-[6,7-dimethoxy-2-(3-pyridyl)quinazolin-4-yl]pyrrolidin-2-yl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[(2S)-1-[6,7-dimethoxy-2-(3-pyridinyl)-4-quinazolinyl]-2-pyrrolidinyl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-1-(6,7-dimethoxy-2-pyridin-3-ylquinazolin-4-yl)pyrrolidin-2-yl]methanol

> <PUBCHEM_IUPAC_NAME>
[(2S)-1-(6,7-dimethoxy-2-pyridin-3-ylquinazolin-4-yl)pyrrolidin-2-yl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-1-(6,7-dimethoxy-2-pyridin-3-yl-quinazolin-4-yl)pyrrolidin-2-yl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2S)-1-[6,7-dimethoxy-2-(3-pyridyl)quinazolin-4-yl]pyrrolidin-2-yl]methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N4O3/c1-26-17-9-15-16(10-18(17)27-2)22-19(13-5-3-7-21-11-13)23-20(15)24-8-4-6-14(24)12-25/h3,5,7,9-11,14,25H,4,6,8,12H2,1-2H3/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AXHNKXRLWWWMGX-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
366.16919058

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CN=CC=C3)N4CCCC4CO)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CN=CC=C3)N4CCC[C@H]4CO)OC

> <PUBCHEM_CACTVS_TPSA>
80.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.16919058

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  25  8
25  27  8
5  13  8
5  17  8
6  15  8
6  17  8
7  23  8
7  27  8
8  12  5

$$$$