24905147
  -OEChem-05102404522D

 39 42  0     1  0  0  0  0  0999 V2000
    5.3208    4.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.7568    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.2619   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    0.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -3.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -3.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -4.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394    1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838    1.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270    3.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775    2.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -4.2966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396   -4.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741   -4.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -3.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -4.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -4.9131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -4.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    0.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    2.5838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    1.5772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390    3.1624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    4.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  2  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  2  0  0  0  0
  6 15  1  0  0  0  0
  6 19  2  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24905147

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
687

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWIAAAAsQAAAAAAAAFgBgAAAHgAYCAAADCzBmgQHsJZqEgCgAyZjZACChCkxIKAd+CA4RBiIDADASUAEFAgIgALIkCYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-2-(4-amino-1-isopropyl-2H-pyrazolo[3,4-d]pyrimidin-3-ylidene)indol-5-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-2-(4-amino-1-propan-2-yl-2H-pyrazolo[3,4-d]pyrimidin-3-ylidene)-5-indolol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-2-(4-amino-1-propan-2-yl-2<I>H</I>-pyrazolo[3,4-d]pyrimidin-3-ylidene)indol-5-ol

> <PUBCHEM_IUPAC_NAME>
(2Z)-2-(4-amino-1-propan-2-yl-2H-pyrazolo[3,4-d]pyrimidin-3-ylidene)indol-5-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-2-(4-azanyl-1-propan-2-yl-2H-pyrazolo[3,4-d]pyrimidin-3-ylidene)indol-5-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-2-(4-amino-1-isopropyl-2H-pyrazolo[3,4-d]pyrimidin-3-ylidene)indol-5-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,21,23H,1-2H3,(H2,17,18,19)/b14-12-

> <PUBCHEM_IUPAC_INCHIKEY>
MTICIDWIKCANDD-OWBHPGMISA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
308.13855916

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
308.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1C2=NC=NC(=C2C(=C3C=C4C=C(C=CC4=N3)O)N1)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1C2=NC=NC(=C2/C(=C/3\C=C4C=C(C=CC4=N3)O)/N1)N

> <PUBCHEM_CACTVS_TPSA>
99.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.13855916

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  11  8
10  15  8
17  18  8
17  20  8
18  21  8
20  22  8
21  23  8
22  23  8
4  11  8
4  19  8
6  15  8
6  19  8

$$$$