67553083
  -OEChem-04242421072D

 46 49  0     1  0  0  0  0  0999 V2000
   11.6279    0.0943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6924    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    2.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    3.4971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.7717    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1279   -0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1334   -2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5346   -3.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9255   -3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7915   -4.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    2.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    2.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7479   -0.7717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -0.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -1.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1334   -1.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5168   -2.5435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8991   -3.9189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0716   -3.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079    0.0943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    1.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3591   -3.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8563   -4.7030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    2.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    3.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    4.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4 20  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 42  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 43  1  0  0  0  0
  8 22  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  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 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67553083

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
728

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAWIAAAAwQAAAAAAAAFgB8AAAHgIQAAAADQrBlyQx0LfJkACoAydydACCgC2hF6AJmaE4dtiIaLLBm5GUIAholgLIyacQAAAIAABAAAIAACAAAIAABAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2,5-dihydropyrrole-1-carbonyl)cyclohexa-1,5-diene-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[2,5-dihydropyrrol-1-yl(oxo)methyl]-1-cyclohexa-1,5-dienecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-chloro-<I>N</I>-[(6-chloro-1<I>H</I>-benzimidazol-2-yl)methyl]-4-(2,5-dihydropyrrole-1-carbonyl)cyclohexa-1,5-diene-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2,5-dihydropyrrole-1-carbonyl)cyclohexa-1,5-diene-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranyl-N-[(6-chloranyl-1H-benzimidazol-2-yl)methyl]-4-(2,5-dihydropyrrol-1-ylcarbonyl)cyclohexa-1,5-diene-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(3-pyrroline-1-carbonyl)cyclohexa-1,5-diene-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18Cl2N4O2/c21-13-4-6-16-17(10-13)25-18(24-16)11-23-19(27)12-3-5-14(15(22)9-12)20(28)26-7-1-2-8-26/h1-4,6,9-10,14H,5,7-8,11H2,(H,23,27)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
KAMPYIDJFACHGW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
416.0806812

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18Cl2N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
417.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=C(C=C(C1C(=O)N2CC=CC2)Cl)C(=O)NCC3=NC4=C(N3)C=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=C(C=C(C1C(=O)N2CC=CC2)Cl)C(=O)NCC3=NC4=C(N3)C=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
78.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.0806812

> <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  22  8
7  23  8
8  22  8
8  24  8
9  11  3

$$$$