24685
 OpenBabel05082101102D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 N   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
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    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
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    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
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1900    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
    4.2690   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24685

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
162

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAACByhkAIyyILABACIACRCWACCAAAhAgAIiAAAZIkIICLAkZGMIAhglABIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
isopropyl N-phenylcarbamate

>  <PUBCHEM_IUPAC_CAS_NAME>
N-phenylcarbamic acid propan-2-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
propan-2-yl <I>N</I>-phenylcarbamate

>  <PUBCHEM_IUPAC_NAME>
propan-2-yl N-phenylcarbamate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-yl N-phenylcarbamate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-phenylcarbamic acid isopropyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)

>  <PUBCHEM_IUPAC_INCHIKEY>
VXPLXMJHHKHSOA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.6

>  <PUBCHEM_EXACT_MASS>
179.094629

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H13NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
179.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC(=O)NC1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC(=O)NC1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
38.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.094629

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
7  10  8
7  9  8
9  11  8

$$$$
