62905598
  -OEChem-04232410192D

 34 36  0     0  0  0  0  0  0999 V2000
    2.0000    1.4397    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0604    1.3933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1734    0.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1734   -1.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970    1.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631   -0.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   -0.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2272   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3611    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2272   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3611   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7570   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0276    0.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2306    0.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3611    1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9582   -1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631   -0.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3611   -2.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325   -0.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4295   -0.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2179   -1.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2179   -0.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301    2.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    0.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    0.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62905598

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
374

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABEAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAEgBwAAAHgYQAAAADA/F3kewj5LIFAisAyVyVACC+KBhKjgIiJU+rogdJiqk8RvkMCpk1hGuqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(chloromethyl)thiazol-2-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(chloromethyl)-2-thiazolyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(chloromethyl)thiazol-2-yl]-N-piperonyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13ClN2O3S/c15-5-10-7-21-14(17-10)4-13(18)16-6-9-1-2-11-12(3-9)20-8-19-11/h1-3,7H,4-6,8H2,(H,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
ATUDADRUIXDZCE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
324.0335411

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13ClN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
324.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C=C(C=C2)CNC(=O)CC3=NC(=CS3)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1OC2=C(O1)C=C(C=C2)CNC(=O)CC3=NC(=CS3)CCl

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.0335411

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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
10  12  8
12  14  8
13  14  8
19  20  8
2  18  8
2  20  8
7  18  8
7  19  8
8  11  8
8  13  8

$$$$