24821094
  -OEChem-05132406132D

 57 61  0     1  0  0  0  0  0999 V2000
    2.9854   -4.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    4.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -3.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.7955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9674   -2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -2.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -3.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -4.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -5.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067   -5.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    4.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    5.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    5.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    4.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    5.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -1.3341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -1.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -1.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -2.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -2.8319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607   -3.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -2.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790   -4.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366   -4.0242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -5.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    1.4597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    2.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.8016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -6.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    2.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    3.8712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960    6.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747    3.4391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812    6.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598    3.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4631    5.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  9  4  1  6  0  0  0
  4 14  1  0  0  0  0
  5 17  2  0  0  0  0
  6 14  2  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  2  0  0  0  0
  8 18  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  2  0  0  0  0
 23 46  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 33  2  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24821094

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
678

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB/AAAHgAYAAAADCzBnwQ1tt9IFACqAydzdACSjCsxoKAd2CAuTNiMbqLE+duWvCjszhPI6KeQ0OEOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1-pyrazolo[3,4-d]pyrimidinyl]-1-piperidinyl]-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(3<I>R</I>)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3R)-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidino]prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XYFPWWZEPKGCCK-GOSISDBHSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
440.19607403

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

> <PUBCHEM_CACTVS_TPSA>
99.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.19607403

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
15  17  8
15  18  8
19  22  8
19  23  8
22  25  8
23  26  8
25  27  8
26  27  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
4  14  8
4  5  8
9  4  6
5  17  8
6  14  8
6  21  8
7  18  8
7  21  8

$$$$