46948700
  -OEChem-04192422182D

 49 52  0     1  0  0  0  0  0999 V2000
    4.4495    2.7266    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2771    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9544   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9544   -2.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120   -0.3606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440   -1.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8120   -1.2266    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9460   -1.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6780   -0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708    0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4101   -0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2761   -1.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    1.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1421   -0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2761   -2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0081   -1.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0081   -2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1421   -2.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5380   -1.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4090   -2.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560   -2.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360   -0.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -1.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751   -2.4027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6220   -2.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8489   -1.7827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440   -1.8466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3716    1.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017    1.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8086   -0.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0115   -0.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -0.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1421   -0.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7392   -2.5366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1421   -3.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    1.9403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -0.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9988   -2.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9988   -1.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 28  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
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 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 48  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46948700

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAGAAAAAAAAAAAAAABYASAAAAAwYAAAAAAAAEgBQAAAHgIQAAAADI7BmCcyDoPABACIAiFSEACCCAAgJQAIiIGOjogdZjKFtzu0MCpkxhGOqAe82JKOJAABAACBQABIAAIAAQKAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-azetidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)-1-oxoethyl]-2-methyl-2-azetidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethanoyl]-2-methyl-azetidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-piperonyl-azetidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20Cl2N2O4/c1-21(20(27)24-11-13-2-5-17-18(8-13)29-12-28-17)6-7-25(21)19(26)9-14-3-4-15(22)10-16(14)23/h2-5,8,10H,6-7,9,11-12H2,1H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
WNWCIPRFGAZPKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
434.0800125

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20Cl2N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
435.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCN1C(=O)CC2=C(C=C(C=C2)Cl)Cl)C(=O)NCC3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCN1C(=O)CC2=C(C=C(C=C2)Cl)Cl)C(=O)NCC3=CC4=C(C=C3)OCO4

> <PUBCHEM_CACTVS_TPSA>
67.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.0800125

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
17  19  8
17  20  8
18  21  8
18  22  8
19  26  8
20  27  8
21  23  8
22  25  8
23  24  8
24  25  8
26  28  8
27  28  8
9  12  3

$$$$