24857887
  -OEChem-05062420252D

 55 56  0     1  0  0  0  0  0999 V2000
    4.9424   -4.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.9078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.8584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    4.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.8089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -3.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351    3.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    3.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628    2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    3.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -3.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823   -3.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714    2.6810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -2.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359   -1.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -2.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -2.8947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3630    2.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8418    3.3492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1073    3.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6571    4.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9225    4.6003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437    3.8658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562    1.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5907    1.4299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0695    2.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    1.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886   -3.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -4.0565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738   -4.4532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749   -3.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716   -3.0499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3897   -2.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284   -4.9652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    4.9652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276    4.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 51  1  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
 10  6  1  6  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 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 25  2  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24857887

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgAQCAAADmzBkAQzwIPAAgCIACVSUACCAAAhAgAIiIGIdIiIYDLAkbGUYAhqlyLIyCcQAAAJAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S)-1-carbamoyl-2,2-dimethyl-propyl]-3-(3-hydroxy-3-methyl-butyl)-2-oxo-benzimidazole-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxo-1-benzimidazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S)-1-azanyl-3,3-dimethyl-1-oxidanylidene-butan-2-yl]-3-(3-methyl-3-oxidanyl-butyl)-2-oxidanylidene-benzimidazole-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-1-carbamoyl-2,2-dimethyl-propyl]-3-(3-hydroxy-3-methyl-butyl)-2-keto-benzimidazole-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28N4O4/c1-18(2,3)14(15(20)24)21-16(25)23-13-9-7-6-8-12(13)22(17(23)26)11-10-19(4,5)27/h6-9,14,27H,10-11H2,1-5H3,(H2,20,24)(H,21,25)/t14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GGNIFXBIJCNXCT-CQSZACIVSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
376.21105539

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(C(=O)N)NC(=O)N1C2=CC=CC=C2N(C1=O)CCC(C)(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)[C@@H](C(=O)N)NC(=O)N1C2=CC=CC=C2N(C1=O)CCC(C)(C)O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.21105539

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
17  24  8
18  25  8
24  26  8
25  27  8
26  27  8
5  17  8
5  19  8
10  6  6
7  18  8
7  19  8

$$$$