44416455
  -OEChem-05092400402D

 50 54  0     1  0  0  0  0  0999 V2000
   14.3600   -2.7320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8600   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764    0.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764   -0.9387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8600   -0.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.8660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5000    1.7320    0.0000 C   0  0  1  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
    3.8660    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8600   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3600    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3600   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3600   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3600   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8600   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8600   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8600   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8600   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3600   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    0.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    1.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    1.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0500    1.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0500   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6700    1.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6700   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1700    0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5500    0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700   -2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9800   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
 10  2  1  1  0  0  0
  3 12  2  0  0  0  0
  4 26  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 37  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 41  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  6  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 40  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
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  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 47  1  0  0  0  0
 30 32  1  0  0  0  0
 30 48  1  0  0  0  0
 31 32  2  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44416455

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
704

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAGAAAAWAAAAAwYMAAAAAAAFgB9AAAHwIQAAAADQqBnyAx0LbJkACoAydydACCgC2lF6AJmSEwdtiIaLLB39GUJQholALIzacYiACOCACAAAQBACAQAQAACAIAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H18ClFN4O2/c25-18-4-2-1-3-16(18)23(31)27-14-7-5-13(6-8-14)22-29-20-10-9-15(11-21(20)30-22)28-24(32)17-12-19(17)26/h1-11,17,19H,12H2,(H,27,31)(H,28,32)(H,29,30)/t17-,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HRROEMZOJHVNNJ-IEBWSBKVSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
448.1102317

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18ClFN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
448.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C1F)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>
C1[C@H]([C@@H]1F)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>
448.1102317

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  16  8
14  15  8
15  17  8
16  18  8
17  18  8
10  2  5
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
6  15  8
6  19  8
7  17  8
7  19  8
9  12  6

$$$$