44416478
  -OEChem-04252422362D

 53 57  0     0  0  0  0  0  0999 V2000
   14.2260   -2.2320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260    0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2260   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7260   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7260    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7260   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7260    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2260   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    1.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0360    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4160    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0360   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0360    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8460   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 12  2  0  0  0  0
  3 26  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 40  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 44  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
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 22 25  2  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 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 32  1  0  0  0  0
 30 51  1  0  0  0  0
 31 32  2  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44416478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
706

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAGAAAAWAAAAAwYMAAAAAAAFgB9AAAHgIQAAAADgqBnyAz0LbJkACoAydydACCgC2lF6AJmSEwdtiIaLLB39GUJQholALIzacYiACOCACAAAQBACAQAQAACAIAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[4-[6-[(1-methylcyclopropanecarbonyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[4-[6-[[(1-methylcyclopropyl)-oxomethyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[4-[6-[(1-methylcyclopropanecarbonyl)amino]-1<I>H</I>-benzimidazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[4-[6-[(1-methylcyclopropanecarbonyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[4-[6-[(1-methylcyclopropyl)carbonylamino]-1H-benzimidazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[4-[6-[(1-methylcyclopropanecarbonyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H21ClN4O2/c1-25(12-13-25)24(32)28-17-10-11-20-21(14-17)30-22(29-20)15-6-8-16(9-7-15)27-23(31)18-4-2-3-5-19(18)26/h2-11,14H,12-13H2,1H3,(H,27,31)(H,28,32)(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
LBRNGTYCTDCBDI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
444.1353036

> <PUBCHEM_MOLECULAR_FORMULA>
C25H21ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
444.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5Cl

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.1353036

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  14  8
13  15  8
14  16  8
15  18  8
16  17  8
17  18  8
20  21  8
20  22  8
21  24  8
22  25  8
23  24  8
23  25  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
5  16  8
5  19  8
6  17  8
6  19  8

$$$$