49790772
  -OEChem-05052400422D

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    3.7320   -6.3372    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.2711    0.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4265    2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018    4.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5478    5.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2890    6.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781   -0.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1951   -2.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    1.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958    3.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0012    3.8065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1626    6.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1467    4.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7274    6.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
49790772

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAABYAAAAAAAwYMAAAAAAAAABUAAAHgIQAAAADIrBmCQywIPAAACIAiVSUACCAAAhBwAIikGIZogIYDLBl7GUIAhglgDIyAcciMCOwABAAAIAAASAAIAABAAACAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3,4-dichlorophenyl)-2-methyl-1-[1-oxo-2-(4-phenylphenyl)ethyl]-2-azetidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3,4-dichlorophenyl)-2-methyl-1-[2-(4-phenylphenyl)acetyl]azetidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(3,4-dichlorophenyl)-2-methyl-1-[2-(4-phenylphenyl)acetyl]azetidine-2-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3,4-dichlorophenyl)-2-methyl-1-[2-(4-phenylphenyl)acetyl]azetidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22Cl2N2O2/c1-25(24(31)28-20-11-12-21(26)22(27)16-20)13-14-29(25)23(30)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-12,16H,13-15H2,1H3,(H,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
MHJPYGMIISTJHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
452.1058333

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22Cl2N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
453.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCN1C(=O)CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC4=CC(=C(C=C4)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCN1C(=O)CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC4=CC(=C(C=C4)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.1058333

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
14  16  8
14  17  8
15  18  8
15  19  8
16  20  8
17  21  8
18  23  8
19  24  8
20  22  8
21  22  8
23  26  8
24  26  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
30  31  8
7  10  3

$$$$