46907748
  -OEChem-05102422312D

 40 43  0     0  0  0  0  0  0999 V2000
    7.8516   -0.0536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -0.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3094    0.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3094   -1.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880    0.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825    1.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    1.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    0.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1825    0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7652    0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6606    1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312   -0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4972    0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3632   -0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312   -1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3632   -1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4972   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8931   -0.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    0.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    1.4395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -0.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576   -1.0290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    1.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    1.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -0.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3828   -0.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688    1.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1214    1.7625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4972    0.9731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942   -1.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4972   -2.2668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3539   -1.0616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3539   -0.2321    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 23  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 33  1  0  0  0  0
  7 34  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 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 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 35  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 36  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46907748

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
444

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAEgBwAAAHgQQAAAADQTB2gc9n5NIFAisAjF3dAAC+KlxKDhJ2A0uyIidJjLkuRukMCIs0BPO6CeU0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[5-(1,3-benzodioxol-5-yl)thiazol-2-yl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17N3O3S/c17-15(20)10-3-5-19(6-4-10)16-18-8-14(23-16)11-1-2-12-13(7-11)22-9-21-12/h1-2,7-8,10H,3-6,9H2,(H2,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
VTCJZEIDWGDZPP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
331.09906259

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
331.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C(=O)N)C2=NC=C(S2)C3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C(=O)N)C2=NC=C(S2)C3=CC4=C(C=C3)OCO4

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.09906259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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

$$$$