25125014
  -OEChem-05102418322D

 55 57  0     1  0  0  0  0  0999 V2000
    4.2690    3.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453    0.6955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5453    2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8560    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1289    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8345    3.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1882    3.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2701    2.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7489    1.5002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.5253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.5253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9624    2.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4412    3.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7066    4.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6496    4.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741    4.4612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267    3.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 48  1  0  0  0  0
  2 16  1  0  0  0  0
  2 49  1  0  0  0  0
  3 19  1  0  0  0  0
  3 50  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  9  5  1  1  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 18  2  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 45  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 30  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 31  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25125014

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgAYCAAADTzhmwY/sJ7IEgCiAjJnZACShCshgqAdmKA4ZJiLOOLA2VGE5Ah/mALZyCdQgAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S)-3-[[7-(benzylamino)-3-isopropyl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-3-[[7-[(phenylmethyl)amino]-3-propan-2-yl-5-pyrazolo[1,5-a]pyrimidinyl]amino]butane-1,2,4-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S)-3-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-3-[[7-(benzylamino)-3-isopropyl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KRIWIRSMQRQYJG-DLBZAZTESA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
385.21138974

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
385.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)NC(CO)C(CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)N[C@@H](CO)[C@@H](CO)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.21138974

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
11

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  5
10  13  8
10  18  8
14  17  8
15  17  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
4  13  8
4  15  8
4  7  8
9  5  5
6  13  8
6  14  8
7  18  8

$$$$