25185688
  -OEChem-04262413292D

 48 51  0     1  0  0  0  0  0999 V2000
    7.5013   -1.5607    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.1482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.3435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -2.3050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -3.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763   -3.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333   -4.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870   -4.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654   -5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -2.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -2.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6408   -1.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    1.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367   -3.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696   -3.8719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0400   -4.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -5.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9581   -5.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.3435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.3435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 18  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  2  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
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 13 17  1  0  0  0  0
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 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
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 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
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 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 41  1  0  0  0  0
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 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25185688

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gABAEAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHARYAAABzADBGwS/sN7IEAiiAjJnZACS1CthgKAd2KAoRLiIKKLA2VGEpAhoiALIiDcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-1-(2-bromo-2-phenyl-ethyl)-6-methylsulfanyl-pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-bromo-2-phenylethyl)-6-(methylthio)-N-(phenylmethyl)-4-pyrazolo[3,4-d]pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-1-(2-bromo-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-benzyl-1-(2-bromo-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-bromanyl-2-phenyl-ethyl)-6-methylsulfanyl-N-(phenylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-[1-(2-bromo-2-phenyl-ethyl)-6-(methylthio)pyrazolo[3,4-d]pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20BrN5S/c1-28-21-25-19(23-12-15-8-4-2-5-9-15)17-13-24-27(20(17)26-21)14-18(22)16-10-6-3-7-11-16/h2-11,13,18H,12,14H2,1H3,(H,23,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
DYYCEEKDQUZBGA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
453.06228

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20BrN5S

> <PUBCHEM_MOLECULAR_WEIGHT>
454.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=NC(=C2C=NN(C2=N1)CC(C3=CC=CC=C3)Br)NCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=NC(=C2C=NN(C2=N1)CC(C3=CC=CC=C3)Br)NCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.06228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9  1  3
10  11  8
11  12  8
11  14  8
13  16  8
13  17  8
16  20  8
17  21  8
19  22  8
19  23  8
20  24  8
21  24  8
22  25  8
23  26  8
25  27  8
26  27  8
3  10  8
3  4  8
4  14  8
6  10  8
6  18  8
7  12  8
7  18  8

$$$$