54696224
  -OEChem-05132413492D

 38 40  0     0  0  0  0  0  0999 V2000
    6.3301    1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    1.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -1.1724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.3831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586   -2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0714   -2.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6985   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1723    0.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    1.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 35  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 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 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54696224

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgAQCAAADASBmAQzAIPAAgCIAiFSUACCAAAgIAAIiAEIAMiIJDaAkRCEYAAqpyIImUcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-benzyl-5-hydroxy-1,3-dimethyl-8H-pyrido[2,3-d]pyrimidine-2,4,7-trione

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-1,3-dimethyl-6-(phenylmethyl)-8H-pyrido[2,3-d]pyrimidine-2,4,7-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-benzyl-5-hydroxy-1,3-dimethyl-8<I>H</I>-pyrido[2,3-d]pyrimidine-2,4,7-trione

> <PUBCHEM_IUPAC_NAME>
6-benzyl-5-hydroxy-1,3-dimethyl-8H-pyrido[2,3-d]pyrimidine-2,4,7-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dimethyl-5-oxidanyl-6-(phenylmethyl)-8H-pyrido[2,3-d]pyrimidine-2,4,7-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-benzyl-5-hydroxy-1,3-dimethyl-8H-pyrido[2,3-d]pyrimidine-2,4,7-trione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15N3O4/c1-18-13-11(15(22)19(2)16(18)23)12(20)10(14(21)17-13)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,17,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
YXRFQBNSGRSULK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
313.10625597

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
313.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C(=C(C(=O)N2)CC3=CC=CC=C3)O)C(=O)N(C1=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C(=C(C(=O)N2)CC3=CC=CC=C3)O)C(=O)N(C1=O)C

> <PUBCHEM_CACTVS_TPSA>
90

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.10625597

> <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>
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>
10  11  8
10  14  8
16  19  8
16  20  8
19  21  8
20  22  8
21  23  8
22  23  8
5  15  8
5  9  8
6  14  8
6  9  8
7  13  8
7  15  8
8  11  8
8  13  8
8  9  8

$$$$