4878
  -OEChem-05132414462D

 37 39  0     0  0  0  0  0  0999 V2000
    5.9209    3.6563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996   -3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394   -2.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -3.8489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -4.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889   -3.4637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1321   -2.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288   -2.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468   -1.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -2.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -3.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310   -3.6058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    2.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    2.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 11  2  0  0  0  0
  4 18  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4878

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
364

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHAIYAAAADIqBHyQ3sN5IEACiAyZjZACShCsxBaAd2CAoRpiIKKLB29GEpAhoiALIyCcQgMAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-tert-butyl-3-(4-chlorophenyl)-4-pyrazolo[3,4-d]pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-<I>tert</I>-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
PBBRWFOVCUAONR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
301.1094232

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16ClN5

> <PUBCHEM_MOLECULAR_WEIGHT>
301.77

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)Cl)N

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.1094232

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  12  8
12  13  8
12  15  8
14  16  8
14  17  8
16  19  8
17  20  8
19  21  8
2  11  8
2  3  8
20  21  8
3  13  8
4  11  8
4  18  8
5  15  8
5  18  8

$$$$