67554596
  -OEChem-05082411382D

 50 52  0     1  0  0  0  0  0999 V2000
   11.6279    0.1690    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.9010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    3.5718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.9623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.0350    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6279    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -4.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5079    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530    0.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -0.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    1.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379   -2.7582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.3641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    2.9791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    3.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910   -3.8511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8179   -4.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648   -4.4711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -3.9151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479   -3.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -2.6751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5079   -2.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -3.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    4.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 47  1  0  0  0  0
  8 21  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67554596

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
679

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAFgB8AAAHgIQAAAADSrBlyQz0LfJkACoAydydACCgC2hF6AJmaE4dtiIaLLBm5GUIAholgLIyacQAAAIAABAAAIAACAAAIAABAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-chloro-N4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N1-isopropyl-N1-methyl-cyclohexa-1,5-diene-1,4-dicarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
6-chloro-N4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N1-methyl-N1-propan-2-ylcyclohexa-1,5-diene-1,4-dicarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-chloro-4-<I>N</I>-[(6-chloro-1<I>H</I>-benzimidazol-2-yl)methyl]-1-<I>N</I>-methyl-1-<I>N</I>-propan-2-ylcyclohexa-1,5-diene-1,4-dicarboxamide

> <PUBCHEM_IUPAC_NAME>
6-chloro-4-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-N-methyl-1-N-propan-2-ylcyclohexa-1,5-diene-1,4-dicarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-chloranyl-N4-[(6-chloranyl-1H-benzimidazol-2-yl)methyl]-N1-methyl-N1-propan-2-yl-cyclohexa-1,5-diene-1,4-dicarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-chloro-N'-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-isopropyl-N-methyl-cyclohexa-1,5-diene-1,4-dicarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22Cl2N4O2/c1-11(2)26(3)20(28)14-6-4-12(8-15(14)22)19(27)23-10-18-24-16-7-5-13(21)9-17(16)25-18/h5-9,11-12H,4,10H2,1-3H3,(H,23,27)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
CRVQTZGDRYAQNV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
420.1119813

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22Cl2N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
421.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N(C)C(=O)C1=CCC(C=C1Cl)C(=O)NCC2=NC3=C(N2)C=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N(C)C(=O)C1=CCC(C=C1Cl)C(=O)NCC2=NC3=C(N2)C=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
78.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.1119813

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
7  21  8
7  23  8
8  21  8
8  24  8
9  15  3

$$$$