25185400
  -OEChem-04182421262D

 54 57  0     1  0  0  0  0  0999 V2000
    8.3673   -1.5607    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.1482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.3435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -2.3050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -3.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423   -3.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2993   -4.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530   -4.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315   -5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072   -2.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004   -2.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069   -1.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    1.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4027   -3.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356   -3.8719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9060   -4.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2389   -5.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8241   -5.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  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 35  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 39  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 29  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 30  2  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25185400

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gABEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHAYYAAAADAPFW0S/sN7IEAiiAjJnZACS1CthgLAd2KAoRpiIKKLh2VHEpAhoiALIiCcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24ClN5S/c1-2-13-30-23-27-21(25-14-17-9-5-3-6-10-17)19-15-26-29(22(19)28-23)16-20(24)18-11-7-4-8-12-18/h3-12,15,20H,2,13-14,16H2,1H3,(H,25,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
PGYXMFATLWTNBT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
437.1440947

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24ClN5S

> <PUBCHEM_MOLECULAR_WEIGHT>
438.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCSC1=NC(=C2C=NN(C2=N1)CC(C3=CC=CC=C3)Cl)NCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCSC1=NC(=C2C=NN(C2=N1)CC(C3=CC=CC=C3)Cl)NCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.1440947

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  1  3
11  12  8
11  14  8
13  17  8
13  18  8
17  21  8
18  22  8
19  25  8
19  26  8
21  24  8
22  24  8
25  27  8
26  28  8
27  30  8
28  30  8
3  4  8
3  9  8
4  14  8
6  16  8
6  9  8
7  12  8
7  16  8
9  11  8

$$$$