53472153
  -OEChem-04182422282D

 43 46  0     0  0  0  0  0  0999 V2000
    8.5458    3.6966    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -4.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.3831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.5784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    4.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -1.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -2.4525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -1.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -2.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -3.3699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607   -3.9783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -3.1983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -4.1158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112   -4.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.7316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    2.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    2.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    4.4899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920    4.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  2  0  0  0  0
  6 14  2  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53472153

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAA8SIAAAAAAAFgB/AAAHgIYAAAADC7hnyY1tt5IFACiAyZjZASSjCsxpaAd2CA+TpiOLiLF+9qHvCjuyBPI6CegQAAIAAAAAQAAAAAAAAACAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(3-chlorophenoxy)methyl]-1-tetrahydropyran-4-yl-pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(3-chlorophenoxy)methyl]-1-(4-oxanyl)-4-pyrazolo[3,4-d]pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(3-chloranylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-[(3-chlorophenoxy)methyl]-1-tetrahydropyran-4-yl-pyrazolo[3,4-d]pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
AUMDBEHGJRZSOO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
359.1149025

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
359.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCC1N2C3=NC=NC(=C3C(=N2)COC4=CC(=CC=C4)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCC1N2C3=NC=NC(=C3C(=N2)COC4=CC(=CC=C4)Cl)N

> <PUBCHEM_CACTVS_TPSA>
88.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.1149025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
14  15  8
15  16  8
15  18  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
4  14  8
4  5  8
5  16  8
6  14  8
6  19  8
7  18  8
7  19  8

$$$$