67554784
  -OEChem-05062404522D

 53 56  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
   11.6279   -1.5630    0.0000 O   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
   10.1279   -2.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -3.2951    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
    8.6279   -3.2951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1279   -4.1611    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
   10.1279   -4.1611    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
   10.6279   -1.5630    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    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
    9.1279   -0.6970    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
   10.1279    1.0350    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
    7.1279    2.7671    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
    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
    8.3179   -3.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -4.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -4.7717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -1.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -2.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -4.7717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105   -4.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029   -3.6936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029   -2.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -3.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -2.7582    0.0000 H   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
    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
    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 20  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4 22  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 47  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 50  1  0  0  0  0
  9 24  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 21 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67554784

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
743

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAFgB8AAAHgIQAAAADSrBlyQx0LfJkACoAydydACCgC2hF6AJmaE4dtiIaLLBm5GUIAholgLIyacQAAAIAABAAAIAACAAAIAABAAAQAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23Cl2N5O2/c22-13-4-6-17-18(9-13)27-19(26-17)10-25-20(29)12-3-5-15(16(23)8-12)21(30)28-7-1-2-14(24)11-28/h4-6,8-9,12,14H,1-3,7,10-11,24H2,(H,25,29)(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
FBGQTNUIPSSJNM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
447.1228804

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23Cl2N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
448.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1)C(=O)C2=CCC(C=C2Cl)C(=O)NCC3=NC4=C(N3)C=C(C=C4)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CN(C1)C(=O)C2=CCC(C=C2Cl)C(=O)NCC3=NC4=C(N3)C=C(C=C4)Cl)N

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.1228804

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  22  3
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
10  6  3
8  24  8
8  25  8
9  24  8
9  26  8

$$$$