255690
  -OEChem-05241312462D

 25 27  0     0  0  0  0  0  0999 V2000
    2.0000    2.6970    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -2.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    0.0911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -2.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  2  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
255690

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
256

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHAIYAAAADArBGyQ98N7rEACiAjZnZACShCuxh6Ad+SAoZpiIKOLB29GEpAhomALIyCcQAAAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-chlorophenyl)-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H8ClN5/c12-7-1-3-8(4-2-7)16-10-9-5-15-17-11(9)14-6-13-10/h1-6H,(H2,13,14,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
YWMOBFXAHDWFSP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
245.046823

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8ClN5

> <PUBCHEM_MOLECULAR_WEIGHT>
245.66772

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1NC2=NC=NC3=C2C=NN3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1NC2=NC=NC3=C2C=NN3)Cl

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.046823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
13

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
12  15  8
13  16  8
15  17  8
16  17  8
3  6  8
3  9  8
4  14  8
4  8  8
5  14  8
5  9  8
6  11  8
7  11  8
7  8  8
7  9  8

$$$$