44416392
  -OEChem-05092400352D

 51 55  0     0  0  0  0  0  0999 V2000
   15.0920   -2.2320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    1.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920    0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0920   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5920   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5920    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0920   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    1.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9020    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2820    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9020   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9020    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7120   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3 27  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 38  1  0  0  0  0
  5 13  3  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 42  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 48  1  0  0  0  0
 31 33  1  0  0  0  0
 31 49  1  0  0  0  0
 32 33  2  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44416392

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
800

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAGAAAAWAAAAAwYMAAAAAAAFgB9AAAHgIQAAAADgqBnyAx0LbJkAC4BydydACCgC2lF6AJmSEwdtiI6LLB39GUJQholALIza8YiACOCACAAAQBACAQAQAACAIAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H18ClN5O2/c26-19-4-2-1-3-18(19)23(32)28-16-7-5-15(6-8-16)22-30-20-10-9-17(13-21(20)31-22)29-24(33)25(14-27)11-12-25/h1-10,13H,11-12H2,(H,28,32)(H,29,33)(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
HMLGLKCTOQYTPQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
455.1149025

> <PUBCHEM_MOLECULAR_FORMULA>
C25H18ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
455.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1(C#N)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>
C1CC1(C#N)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5Cl

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.1149025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
14  15  8
14  16  8
15  17  8
16  19  8
17  18  8
18  19  8
21  22  8
21  23  8
22  25  8
23  26  8
24  25  8
24  26  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
6  17  8
6  20  8
7  18  8
7  20  8

$$$$