2314
 OpenBabel05082101102D

 29 30  0  0  0  0  0  0  0  0999 V2000
    5.5443   -0.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369   -2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369   -0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725   -2.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385   -2.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014   -1.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014   -1.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385   -0.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725   -0.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2314

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
279

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgAQAAAACASAkAQyDoLABACIACBCGAACCAAgIAAIiIAOiIkdJyKEMRqqOiKlwhUOqAeAYAwAAAAACAAAQAAAAAAQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate

>  <PUBCHEM_IUPAC_CAS_NAME>
N-methylcarbamic acid (2,2-dimethyl-1,3-benzodioxol-4-yl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2,2-dimethyl-1,3-benzodioxol-4-yl) <I>N</I>-methylcarbamate

>  <PUBCHEM_IUPAC_NAME>
(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-methylcarbamic acid (2,2-dimethyl-1,3-benzodioxol-4-yl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)

>  <PUBCHEM_IUPAC_INCHIKEY>
XEGGRYVFLWGFHI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.7

>  <PUBCHEM_EXACT_MASS>
223.084458

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H13NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
223.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C

>  <PUBCHEM_CACTVS_TPSA>
56.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
223.084458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
11  13  8
12  14  8
13  14  8
7  11  8
7  8  8
8  12  8

$$$$
