22947
 OpenBabel05082101102D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.6723    2.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    1.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.2264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633   -0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    1.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.7759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.0053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -0.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -1.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -0.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -1.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -1.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188    2.6314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    2.3072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.4325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    2.4325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22947

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
251

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAACAAADIiBgAYDAAMAAgAIAAEQEAAAAAAAAAAAAAGIAACAUAAAACAUAAAIByIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-bis(hydroxymethyl)-5,5-dimethyl-imidazolidine-2,4-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione

>  <PUBCHEM_IUPAC_NAME>
1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(hydroxymethyl)-5,5-dimethyl-imidazolidine-2,4-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,5-dimethyl-1,3-dimethylol-hydantoin

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12N2O4/c1-7(2)5(12)8(3-10)6(13)9(7)4-11/h10-11H,3-4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WSDISUOETYTPRL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.2

>  <PUBCHEM_EXACT_MASS>
188.079707

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12N2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
188.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(=O)N(C(=O)N1CO)CO)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(=O)N(C(=O)N1CO)CO)C

>  <PUBCHEM_CACTVS_TPSA>
81.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.079707

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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

$$$$
