67555842
  -OEChem-05102420502D

 50 53  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
   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
    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
    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   -1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.9603    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1279   -0.7717    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   -0.7717    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
   10.6279    0.0943    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
    9.1279    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
    8.3358   -3.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6733   -4.1528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4271   -4.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2522   -4.5013    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
    8.5079    0.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530    0.4928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -0.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.3086    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
    7.3179    1.2894    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
    9.7479    2.6924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    3.2293    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 18  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 42  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  6 47  1  0  0  0  0
  7 21  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  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
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 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>
67555842

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
686

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAGAAAAAAAAAAAAAAAAAWLAAAAwQAAAAAAAAFgB8AAAHgIQAAAADQrBlyQx0LfJkACoAydydACCgC2hF6AJmaE4dtiIaKLBm5GUIAholgLIyacQAAAIAABAAAIAACAAAIAABAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[6-chloro-4-[1-[(6-chloro-1H-benzimidazol-2-yl)methylamino]vinyl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-yl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[6-chloro-4-[1-[(6-chloro-1H-benzimidazol-2-yl)methylamino]ethenyl]-1-cyclohexa-1,5-dienyl]-(1-pyrrolidinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[6-chloro-4-[1-[(6-chloro-1<I>H</I>-benzimidazol-2-yl)methylamino]ethenyl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone

> <PUBCHEM_IUPAC_NAME>
[6-chloro-4-[1-[(6-chloro-1H-benzimidazol-2-yl)methylamino]ethenyl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-chloranyl-4-[1-[(6-chloranyl-1H-benzimidazol-2-yl)methylamino]ethenyl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-yl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6-chloro-4-[1-[(6-chloro-1H-benzimidazol-2-yl)methylamino]vinyl]cyclohexa-1,5-dien-1-yl]-pyrrolidino-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22Cl2N4O/c1-13(24-12-20-25-18-7-5-15(22)11-19(18)26-20)14-4-6-16(17(23)10-14)21(28)27-8-2-3-9-27/h5-7,10-11,14,24H,1-4,8-9,12H2,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
QCJPSEROZZLRPX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
416.1170667

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22Cl2N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
417.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=C(C1CC=C(C(=C1)Cl)C(=O)N2CCCC2)NCC3=NC4=C(N3)C=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=C(C1CC=C(C(=C1)Cl)C(=O)N2CCCC2)NCC3=NC4=C(N3)C=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
61

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.1170667

> <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>
13  19  3
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
6  21  8
6  23  8
7  21  8
7  24  8

$$$$