14119
 OpenBabel05082101102D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.5443   -2.3047    0.0000 S   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
    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
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.6953    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
    6.1279   -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
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -0.1059    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
    6.7479   -1.5000    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 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14119

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
222

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAAHgQQAAAADASE2ASyD8LABAiMAiBCGAADCIAgKBBIiJgOCIkMJiKkMRqIMiAkwhEoqAeAwKAOAAAABAAMAAAAAAAIABgAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
benzothiophen-4-yl N-methylcarbamate

>  <PUBCHEM_IUPAC_CAS_NAME>
N-methylcarbamic acid 1-benzothiophen-4-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-benzothiophen-4-yl <I>N</I>-methylcarbamate

>  <PUBCHEM_IUPAC_NAME>
1-benzothiophen-4-yl N-methylcarbamate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-benzothiophen-4-yl N-methylcarbamate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-methylcarbamic acid benzothiophen-4-yl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9NO2S/c1-11-10(12)13-8-3-2-4-9-7(8)5-6-14-9/h2-6H,1H3,(H,11,12)

>  <PUBCHEM_IUPAC_INCHIKEY>
BOTUVXISJHKZKJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
207.0354

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H9NO2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
207.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)OC1=C2C=CSC2=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)OC1=C2C=CSC2=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
66.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
207.0354

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1  12  8
1  6  8
10  11  8
5  6  8
5  7  8
5  8  8
6  9  8
7  10  8
8  12  8
9  11  8

$$$$
