7293
  -OEChem-02210610532D

 14 13  0     0  0  0  0  0  0999 V2000
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7293

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAgQ8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAFgAAAAAAEAAAAAAAAAMEAAAAwAIAAAAIAAAAEAAAAAAIgAAAAIAAAAAAAAAIAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-dimethylurea

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-dimethylurea

> <PUBCHEM_IUPAC_NAME>
1,3-dimethylurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dimethylurea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-dimethylurea

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)/f/h4-5H

> <PUBCHEM_CACTVS_XLOGP>
-0.701

> <PUBCHEM_OPENEYE_MF>
C3H8N2O

> <PUBCHEM_OPENEYE_MW>
88.1085

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)NC

> <PUBCHEM_CACTVS_TPSA>
41.13

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
150345

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000096311

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,3-DIMETHYLUREA
4-04-00-00207 (Beilstein Handbook Reference)
96-31-1
AI3-24386
BRN 1740672
CCRIS 2509
DMU
EINECS 202-498-7
HSDB 3423
N,N'-Dimethylharnstoff [German]
N,N'-Dimethylurea
N,N-Dimethylurea
NSC 14910
Symmetric dimethylurea
Urea, 1,3-dimethyl-
Urea, N,N'-dimethyl-
sym-Dimethylurea

> <PUBCHEM_GENERIC_REGISTRY_NAME>
96-31-1

> <PUBCHEM_XREF_EXT_ID>
000096311

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000096311

> <PUBCHEM_CID_ASSOCIATIONS>
7293  1

$$$$