6129
 OpenBabel05082101102D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.7320   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6129

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
230

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAHgAQAAAADASAmAQyDsLABACIAiBCGAACCAAgIAAIiIAOCIkMJiKEMRqIMiAkwhEIqAeAwLAOgAABAAAYAAAAAAIAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-naphthyl N-methylcarbamate

>  <PUBCHEM_IUPAC_CAS_NAME>
N-methylcarbamic acid 1-naphthalenyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
naphthalen-1-yl <I>N</I>-methylcarbamate

>  <PUBCHEM_IUPAC_NAME>
naphthalen-1-yl N-methylcarbamate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
naphthalen-1-yl N-methylcarbamate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-methylcarbamic acid 1-naphthyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)

>  <PUBCHEM_IUPAC_INCHIKEY>
CVXBEEMKQHEXEN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.4

>  <PUBCHEM_EXACT_MASS>
201.078979

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H11NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
201.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)OC1=CC=CC2=CC=CC=C21

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)OC1=CC=CC2=CC=CC=C21

>  <PUBCHEM_CACTVS_TPSA>
38.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
201.078979

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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
12  13  8
4  5  8
4  6  8
4  8  8
5  7  8
5  9  8
6  10  8
7  11  8
8  12  8
9  13  8

$$$$
