16046196
  -OEChem-05142416162D

 50 54  0     0  0  0  0  0  0999 V2000
   14.3600   -2.2320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8600   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764    1.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764   -0.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8600    0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8600    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3600   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3600    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3600   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3600   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8600   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8600    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8600   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8600    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3600   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    1.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    2.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    2.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    1.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0500   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0500    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6700   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6700    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1700    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5500    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9800   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3 25  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 37  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 41  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  7 46  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 32  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
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  2  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16046196

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAGAAAAWAAAAAwYMAAAAAAAFgB9AAAHgIQAAAADQqBnyAx0LbJkACoAydydACCgC2lF6AJmSEwdtiIaLLB39GUJQholALIzacYiACOCACAAAQBACAQAQAACAIAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19ClN4O2/c25-19-4-2-1-3-18(19)24(31)26-16-9-7-14(8-10-16)22-28-20-12-11-17(13-21(20)29-22)27-23(30)15-5-6-15/h1-4,7-13,15H,5-6H2,(H,26,31)(H,27,30)(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
URTBMZWXWYUQAM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
430.1196536

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1C(=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>
430.1196536

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12  13  8
12  15  8
13  14  8
14  16  8
15  17  8
16  17  8
19  20  8
19  21  8
20  23  8
21  24  8
22  23  8
22  24  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
5  14  8
5  18  8
6  16  8
6  18  8

$$$$