67554668
  -OEChem-05132419002D

 66 70  0     1  0  0  0  0  0999 V2000
   11.6279    0.9603    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5584    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -3.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.6924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    4.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.5038    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    9.1279   -1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -3.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5346   -4.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -4.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7915   -4.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.8264    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6279    0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    1.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    3.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    3.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2356   -1.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -1.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -3.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105   -3.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -2.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168   -3.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991   -4.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0716   -3.9733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029   -2.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029   -2.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358   -4.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6733   -5.0189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271   -5.4541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8179   -0.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5079    1.8264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    2.3633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    2.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    1.9384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 60  1  0  0  0  0
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  8 30  1  0  0  0  0
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 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
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 12 14  1  0  0  0  0
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 28 61  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 64  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
67554668

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
859

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAWLAAAA8QIAAAAAAAFgB8AAAHgIQAAAADQrBlyQx0LfJkACoAydydACCgC2hF6AJmaE4dtiIaLLB25GUIAholgLIyacQAAAMAABAAAIAACAAAIAABAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H31Cl2N5O2/c27-19-6-8-22-23(13-19)31-24(30-22)14-29-25(34)18-5-7-20(21(28)12-18)26(35)33-11-3-4-17(16-33)15-32-9-1-2-10-32/h6-8,12-13,17-18H,1-5,9-11,14-16H2,(H,29,34)(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
ZMZMDHRGGBOETB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
515.1854806

> <PUBCHEM_MOLECULAR_FORMULA>
C26H31Cl2N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
516.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)CC2CCCN(C2)C(=O)C3=CCC(C=C3Cl)C(=O)NCC4=NC5=C(N4)C=C(C=C5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)CC2CCCN(C2)C(=O)C3=CCC(C=C3Cl)C(=O)NCC4=NC5=C(N4)C=C(C=C5)Cl

> <PUBCHEM_CACTVS_TPSA>
81.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
515.1854806

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
10  11  3
24  27  3
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8
8  29  8
8  30  8
9  29  8
9  31  8

$$$$