10127622
  -OEChem-04252411382D

 42 44  0     0  0  0  0  0  0999 V2000
    4.2690    5.1550    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133   -0.6497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133    0.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1240   -1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5346   -1.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3166   -2.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7133   -1.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -3.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -3.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -3.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  2  0  0  0  0
  6 27  1  0  0  0  0
  6 42  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  2  0  0  0  0
 10 19  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 28  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 26 27  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10127622

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sQAEEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwJUCAABrAqhni430LfcEgCoAyVzdACCgC01F6Qp2CE4dviJePrB39HUJYhokALJy/cciQCeCACgQARCADAQAUCACIQAYAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(4-bromo-2-chloro-anilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-benzimidazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-5-benzimidazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(4-bromo-2-chloroanilino)-7-fluoro-<I>N</I>-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(4-bromanyl-2-chloranyl-phenyl)amino]-7-fluoranyl-N-(2-hydroxyethyloxy)-3-methyl-benzimidazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(4-bromo-2-chloro-anilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-benzimidazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
CYOHGALHFOKKQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
456.00001

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15BrClFN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
457.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCO

> <PUBCHEM_CACTVS_TPSA>
88.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.00001

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
11  12  8
11  15  8
12  16  8
13  14  8
13  16  8
14  15  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
7  11  8
7  17  8
9  12  8
9  17  8

$$$$