67553373
  -OEChem-04252410212D

 58 61  0     1  0  0  0  0  0999 V2000
    2.0000    3.5234    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    2.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    3.3281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.6728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.7187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    2.5234    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6279    3.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.7913    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1279    0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    3.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    4.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1334   -2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5346   -3.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9255   -3.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7915   -4.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479    2.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079    3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379    1.3283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105    1.0034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202    1.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079   -0.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2479    3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    4.0094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    4.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    4.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910    3.9454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.6947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479   -0.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    0.5453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1334   -2.1573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5168   -2.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8991   -4.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0716   -3.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3591   -4.0076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8563   -4.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.7134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 37  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 46  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  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
 21 23  2  0  0  0  0
 21 28  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 29  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  2  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 30  2  0  0  0  0
 28 56  1  0  0  0  0
 29 31  2  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67553373

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
797

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWIAAAAwQAAAAAAAAFgB8AAAHgIQAAAADSrBlyQz0LfJkACoAydydACCgC2hF6AJmaE4dtiIaLLBm5GUIAholgLIyScYAAAMAABAAAIAACAAAIAABAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27ClN4O2/c1-14(2)21(22-26-19-9-7-17(25)13-20(19)27-22)28-23(30)16-6-8-18(15(3)12-16)24(31)29-10-4-5-11-29/h4-9,13-14,16,21H,10-12H2,1-3H3,(H,26,27)(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
CPPNFNFCYGRZSZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
438.1822538

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
438.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(C1)C(=O)NC(C2=NC3=C(N2)C=C(C=C3)Cl)C(C)C)C(=O)N4CC=CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(C1)C(=O)NC(C2=NC3=C(N2)C=C(C=C3)Cl)C(C)C)C(=O)N4CC=CC4

> <PUBCHEM_CACTVS_TPSA>
78.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.1822538

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  13  3
21  23  8
21  28  8
23  29  8
28  30  8
29  31  8
30  31  8
5  12  8
5  21  8
7  12  8
7  23  8
8  9  3

$$$$