46907698
  -OEChem-04252411152D

 43 46  0     0  0  0  0  0  0999 V2000
    5.9640    0.8210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -3.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5606    1.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5606    3.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   -0.3005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4859    1.4791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.1457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -2.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -2.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669   -1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -3.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859    0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686    1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550    2.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346    2.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8006    1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6666    2.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346    3.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6666    3.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8006    3.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4667    2.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4667    3.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -2.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -0.9719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472   -1.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170   -2.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    0.2135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830   -0.2550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810   -1.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976   -0.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -3.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261    2.8287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8006    1.1955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3977    3.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8006    4.4355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6757    1.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0775    2.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0775    3.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6757    3.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46907698

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8SIAAAAAAAACRwAAAHgQQAAAADQTh2gY9l5NIFAisAjF3dAAC+KlxKDhJ2A0uyIiNJjLkuRuGOCKs0BPK6CeU0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiazolyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiazol-2-yl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O3S/c18-16(21)11-3-5-20(6-4-11)17-19-10-15(24-17)12-1-2-13-14(9-12)23-8-7-22-13/h1-2,9-11H,3-8H2,(H2,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
DSVAEAUNOGNSKT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
345.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
345.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C(=O)N)C2=NC=C(S2)C3=CC4=C(C=C3)OCCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C(=O)N)C2=NC=C(S2)C3=CC4=C(C=C3)OCCO4

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  14  8
1  15  8
15  16  8
17  18  8
17  20  8
18  19  8
19  21  8
20  22  8
21  22  8
6  14  8
6  16  8

$$$$