68514500
  -OEChem-04262409112D

 49 52  0     1  0  0  0  0  0999 V2000
    3.9174    3.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.9553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.6510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    1.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    0.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -4.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    1.9943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2781   -0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -4.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    2.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    2.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.7582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.2332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -1.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.7476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -4.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886    1.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    0.9159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848   -0.1107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.7476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -4.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    3.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242    2.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3809    1.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598    2.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252    2.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -3.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    4.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 49  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 14  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
 20  5  1  6  0  0  0
  5 39  1  0  0  0  0
  6 19  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 21  2  0  0  0  0
 16 35  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 18 23  2  0  0  0  0
 18 37  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 38  1  0  0  0  0
 21 40  1  0  0  0  0
 22 26  2  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68514500

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
444

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB8AAAHgAYCAAADCjhngY/kJbIEgCiAzRnZACShCkxgqAZ2KA4ZJiKOKLA2dGE5AhomALYyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[4-(2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[4-(2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyrimidinyl]amino]-1-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[4-(2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[4-(2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[4-(2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[4-(2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N5O/c1-14(13-26)22-20-21-11-10-16(23-20)18-17-9-5-6-12-25(17)24-19(18)15-7-3-2-4-8-15/h2-4,7-8,10-11,14,26H,5-6,9,12-13H2,1H3,(H,21,22,23)/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NRYBZMPMTAQKBJ-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
349.19026037

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CO)NC1=NC=CC(=N1)C2=C3CCCCN3N=C2C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CO)NC1=NC=CC(=N1)C2=C3CCCCN3N=C2C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
75.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.19026037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12  13  8
14  16  8
15  17  8
15  18  8
16  21  8
17  22  8
18  23  8
2  3  8
2  7  8
22  26  8
23  26  8
3  13  8
4  14  8
4  19  8
20  5  6
6  19  8
6  21  8
7  12  8

$$$$