25189271
  -OEChem-05052413192D

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    7.5013   -0.8354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6182    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0761   -5.3818    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.3818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -1.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -1.5797    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763   -3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333   -3.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870   -4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654   -4.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -1.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -1.9931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6408   -0.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.9894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    4.4644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    1.7758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    4.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696   -3.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    5.3818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    5.3818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0400   -3.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -4.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  2  0  0  0  0
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  8 14  1  0  0  0  0
  8 19  2  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25189271

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gQBEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHQYYAAAADAPBG0y/sN7IEAiiAjJnZACS1CthgKAd2KAoRpiIKKLB2VHEpAgomALIiCcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-butyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanyl-pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-butyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-(methylthio)-4-pyrazolo[3,4-d]pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-butyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-butyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-butyl-1-[2-chloranyl-2-(4-fluorophenyl)ethyl]-6-methylsulfanyl-pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyl-[1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-(methylthio)pyrazolo[3,4-d]pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21ClFN5S/c1-3-4-9-21-16-14-10-22-25(17(14)24-18(23-16)26-2)11-15(19)12-5-7-13(20)8-6-12/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,21,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
KAENOIXEDCUPLY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
393.1190227

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21ClFN5S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC1=C2C=NN(C2=NC(=N1)SC)CC(C3=CC=C(C=C3)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC1=C2C=NN(C2=NC(=N1)SC)CC(C3=CC=C(C=C3)F)Cl

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.1190227

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
12  1  3
10  11  8
11  14  8
11  17  8
16  20  8
16  21  8
20  23  8
21  24  8
23  25  8
24  25  8
4  10  8
4  6  8
6  17  8
7  10  8
7  19  8
8  14  8
8  19  8

$$$$