661985
  -OEChem-04262409582D

 56 60  0     0  0  0  0  0  0999 V2000
    2.0000    5.0591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -2.7456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.9409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    3.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -3.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -3.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2334   -3.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762   -4.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119   -3.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547   -5.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5010   -4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.6668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.6668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.9514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -0.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732   -3.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664   -4.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.7509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407   -2.5687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4621   -5.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259   -2.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0473   -5.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3732   -5.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1077   -4.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6289   -3.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 13  2  0  0  0  0
  5 21  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  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
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 23  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  2  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
661985

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAEAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB/AAAHAIIAAAADALBGyQ/sN8IEACiAjJnZACShCsxhaAd2CAoRpiIaKLB21GUpAhoiALIiCcQgAAORAAAAAAAAACIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(p-tolylmethyl)pyrazolo[3,4-d]pyrimidine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-[(4-chlorophenyl)methyl]-1-piperazinyl]-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine

> <PUBCHEM_IUPAC_NAME>
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(4-chlorobenzyl)piperazino]-1-(4-methylbenzyl)pyrazolo[3,4-d]pyrimidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25ClN6/c1-18-2-4-20(5-3-18)16-31-24-22(14-28-31)23(26-17-27-24)30-12-10-29(11-13-30)15-19-6-8-21(25)9-7-19/h2-9,14,17H,10-13,15-16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
APNRYKWFRXKNKR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
432.1829225

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25ClN6

> <PUBCHEM_MOLECULAR_WEIGHT>
432.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)N4CCN(CC4)CC5=CC=C(C=C5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)N4CCN(CC4)CC5=CC=C(C=C5)Cl

> <PUBCHEM_CACTVS_TPSA>
50.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.1829225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  16  8
14  17  8
15  19  8
15  20  8
19  23  8
20  24  8
22  26  8
22  27  8
23  25  8
24  25  8
26  28  8
27  29  8
28  30  8
29  30  8
4  16  8
4  6  8
5  13  8
5  21  8
6  17  8
7  16  8
7  21  8

$$$$