3243223
  -OEChem-05082414202D

 46 48  0     0  0  0  0  0  0999 V2000
    4.5981    2.6029    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -0.7018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241    0.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0511   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3618   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0016   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404    0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7725   -2.7955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5544   -3.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   -2.4103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1942   -1.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5910   -1.1491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8090   -0.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9080   -1.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5113   -2.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2932   -2.5524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9331    1.4969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3243223

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAEABwAAAHgIYAAAADIrBmiQ/sJPIAACqAjN3dACSBAMlhQAdmKGoRtiIYKrB23GUpIhgngLIiMcQgAAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-tert-butyl-4-oxo-pyrazolo[3,4-d]pyrimidin-5-yl)-N-[(2-chlorophenyl)methyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-tert-butyl-4-oxo-5-pyrazolo[3,4-d]pyrimidinyl)-N-[(2-chlorophenyl)methyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1-<I>tert</I>-butyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)-<I>N</I>-[(2-chlorophenyl)methyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(1-tert-butyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)-N-[(2-chlorophenyl)methyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-tert-butyl-4-oxidanylidene-pyrazolo[3,4-d]pyrimidin-5-yl)-N-[(2-chlorophenyl)methyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-tert-butyl-4-keto-pyrazolo[3,4-d]pyrimidin-5-yl)-N-(2-chlorobenzyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20ClN5O2/c1-18(2,3)24-16-13(9-22-24)17(26)23(11-21-16)10-15(25)20-8-12-6-4-5-7-14(12)19/h4-7,9,11H,8,10H2,1-3H3,(H,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
SEDLXLQNUWUZNN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
373.1305526

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
373.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)N1C2=C(C=N1)C(=O)N(C=N2)CC(=O)NCC3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)N1C2=C(C=N1)C(=O)N(C=N2)CC(=O)NCC3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
79.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.1305526

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
14  15  8
14  16  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
4  13  8
4  5  8
5  15  8
6  16  8
6  18  8
7  13  8
7  18  8

$$$$