3241096
  -OEChem-04192422162D

 32 34  0     0  0  0  0  0  0999 V2000
    7.9986    0.9323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6649    2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6593    2.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8655    1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -0.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    2.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    1.4838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    3.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0749    2.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4314    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3241096

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB4AAAHgQUAAAADAzF3gSwhZLQAAitA6VyUgCDAIAmKBBomLmsTNoIZjqglZOUEYhmhhioyUe/yKCOAAAAAAAAAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-thenyl)-4,5,6,7-tetrahydroindoxazene-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O2S/c16-13(14-8-9-4-3-7-18-9)12-10-5-1-2-6-11(10)17-15-12/h3-4,7H,1-2,5-6,8H2,(H,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
COZSSXVMJMSTQW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
262.07759887

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
262.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)C(=NO2)C(=O)NCC3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)C(=NO2)C(=O)NCC3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.07759887

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  15  8
1  18  8
10  11  8
10  12  8
15  16  8
16  17  8
17  18  8
2  11  8
2  4  8
4  12  8

$$$$