5489638
  -OEChem-05042414222D

 49 51  0     1  0  0  0  0  0999 V2000
    7.7654    3.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.9111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8550    0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    2.3529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0796    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7010    3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0582    2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3688    2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    1.8638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    0.6591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -0.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473    0.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259    2.9422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    1.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3290    0.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2045    0.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2519    1.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -1.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3084    3.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    1.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9581    3.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.1789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    4.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4722    1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9755    3.0994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 40  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  9  5  1  6  0  0  0
  5 11  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 37  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  2  0  0  0  0
 21 39  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5489638

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgAQCAAADDzhngY3sJfMEgCoAydzdACCgC03EKAJ2IGoXMiKfirA2TGUcIgs1yPYmGeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[2-[[(1S,2R)-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]ethyl]-1,3-dimethyl-purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
7-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[2-[[(1<I>R</I>,2<I>S</I>)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
7-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dimethyl-7-[2-[[(1R,2S)-1-oxidanyl-1-phenyl-propan-2-yl]amino]ethyl]purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[2-[[(1S,2R)-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]ethyl]-1,3-dimethyl-xanthine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/t12-,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UJSKUDDDPKGBJY-WFASDCNBSA-N

> <PUBCHEM_XLOGP3>
0.3

> <PUBCHEM_EXACT_MASS>
357.18008961

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
357.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C1=CC=CC=C1)O)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]([C@@H](C1=CC=CC=C1)O)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C

> <PUBCHEM_CACTVS_TPSA>
90.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.18008961

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  6
13  14  8
13  18  8
16  20  8
16  21  8
20  24  8
21  25  8
24  26  8
25  26  8
4  13  8
4  17  8
9  5  6
6  14  8
6  19  8
7  18  8
7  19  8
8  14  8
8  17  8

$$$$