67555581
  -OEChem-05132412102D

 45 48  0     1  0  0  0  0  0999 V2000
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    2.0000    3.5134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    2.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.6827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    3.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -3.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1620   -2.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3867   -3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.7814    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1279   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    2.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    2.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   -4.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5813   -4.5064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0015   -2.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5631   -3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5472   -4.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9856   -3.4882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379    1.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530    0.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -0.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    1.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    2.7255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    3.1240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    3.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  2  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
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  7 22  1  0  0  0  0
  7 42  1  0  0  0  0
  8 21  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67555581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAABYAWAAAAAwQAAAAAAAAFgB8AAAHgIQAAAADQrBlyQx0LfJkACoAydydACCgC2hF6AJmaE4dtiIaLLBm5GUIAholgLIyacQAAAIAABAAAIAACAAAIAABAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(azetidine-1-carbonyl)-3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexa-2,4-diene-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-azetidinyl(oxo)methyl]-3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-cyclohexa-2,4-dienecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(azetidine-1-carbonyl)-3-chloro-<I>N</I>-[(6-chloro-1<I>H</I>-benzimidazol-2-yl)methyl]cyclohexa-2,4-diene-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-(azetidine-1-carbonyl)-3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexa-2,4-diene-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(azetidin-1-ylcarbonyl)-3-chloranyl-N-[(6-chloranyl-1H-benzimidazol-2-yl)methyl]cyclohexa-2,4-diene-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(azetidine-1-carbonyl)-3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexa-2,4-diene-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18Cl2N4O2/c20-12-3-5-15-16(9-12)24-17(23-15)10-22-18(26)11-2-4-13(14(21)8-11)19(27)25-6-1-7-25/h3-5,8-9,11H,1-2,6-7,10H2,(H,22,26)(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
HPGPHTGNFBCEHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
404.0806812

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18Cl2N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
405.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C1)C(=O)C2=CCC(C=C2Cl)C(=O)NCC3=NC4=C(N3)C=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C1)C(=O)C2=CCC(C=C2Cl)C(=O)NCC3=NC4=C(N3)C=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
78.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.0806812

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
13  19  3
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
7  21  8
7  22  8
8  21  8
8  23  8

$$$$