10186269
  -OEChem-05082405042D

 53 56  0     0  0  0  0  0  0999 V2000
    9.9282    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5561   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0561   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4725    0.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4725   -1.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0561   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5561   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0561   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6651    0.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2573   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3661    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5192   -2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3661   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5930   -1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 30  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  5 34  1  0  0  0  0
  6 32  2  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 35  2  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 38  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  2  0  0  0  0
 11 19  1  0  0  0  0
 11 35  1  0  0  0  0
 11 46  1  0  0  0  0
 12 22  1  0  0  0  0
 12 32  1  0  0  0  0
 12 47  1  0  0  0  0
 13 23  1  0  0  0  0
 13 32  1  0  0  0  0
 13 48  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  2  0  0  0  0
 24 27  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  2  0  0  0  0
 25 42  1  0  0  0  0
 26 29  2  0  0  0  0
 26 31  1  0  0  0  0
 26 34  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
 31 49  1  0  0  0  0
 33 50  1  0  0  0  0
 36 51  1  0  0  0  0
 36 52  1  0  0  0  0
 36 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10186269

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
771

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7scBAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHwQQAAAADAiBXhoz2bbJlAioAyRifACCgC2hGrAJmTgwdJmIaKLgmZGUIAxolQJoyCcQgAAOAAQAQCAAACAACACAQAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[6-[[4-[[[2-fluoro-5-(trifluoromethyl)anilino]-oxomethyl]amino]phenyl]thio]-1H-benzimidazol-2-yl]carbamic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl <I>N</I>-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1<I>H</I>-benzimidazol-2-yl]carbamate

> <PUBCHEM_IUPAC_NAME>
methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl N-[6-[4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[6-[[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thio]-1H-benzimidazol-2-yl]carbamic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H17F4N5O3S/c1-35-22(34)32-20-29-17-9-7-15(11-19(17)30-20)36-14-5-3-13(4-6-14)28-21(33)31-18-10-12(23(25,26)27)2-8-16(18)24/h2-11H,1H3,(H2,28,31,33)(H2,29,30,32,34)

> <PUBCHEM_IUPAC_INCHIKEY>
KBJVFZCXZGSCFO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
519.09882324

> <PUBCHEM_MOLECULAR_FORMULA>
C23H17F4N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
519.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=C(C=C3)NC(=O)NC4=C(C=CC(=C4)C(F)(F)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=C(C=C3)NC(=O)NC4=C(C=CC(=C4)C(F)(F)F)F

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
519.09882324

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
10  15  8
10  19  8
14  15  8
14  16  8
15  18  8
16  17  8
17  20  8
18  20  8
21  24  8
21  25  8
22  27  8
22  28  8
23  29  8
23  30  8
24  27  8
25  28  8
26  29  8
26  31  8
30  33  8
31  33  8
9  14  8
9  19  8

$$$$