16196985
  -OEChem-04192416052D

 58 61  0     1  0  0  0  0  0999 V2000
   13.7619    1.3035    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -4.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.0355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    4.7063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.3035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2619    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2619    2.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    2.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    2.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719    1.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -0.1731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445    0.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -0.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    2.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -1.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519    2.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -0.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -1.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -2.5591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -3.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -2.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    2.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -0.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    2.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    4.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    4.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -3.4941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -4.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    5.2956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.7116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -5.2956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
 11  3  1  1  0  0  0
  3 15  1  0  0  0  0
  4 19  2  0  0  0  0
  5 26  1  0  0  0  0
  5 58  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  6 48  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
  7 53  1  0  0  0  0
  8 25  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  1  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  1  0  0  0  0
 16 40  1  0  0  0  0
 17 22  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 26  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  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 54  1  0  0  0  0
 30 32  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  2  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16196985

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAEAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFgB9AAAHgBQCAABrQzxnwcx2LbJlgCoAydydAKCiC2hMqQJmaB4dPiaeKLAmZW3YAhslgLcy7fQwOAOggAAAAAAACAEAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,4<I>S</I>)-<I>N</I>-(1<I>H</I>-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2<I>H</I>-pyran-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-2-(4-oxidanylbutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26BrN3O4/c25-18-9-7-16(8-10-18)17-13-21(32-23(14-17)31-12-4-3-11-29)24(30)26-15-22-27-19-5-1-2-6-20(19)28-22/h1-2,5-10,13,17,23,29H,3-4,11-12,14-15H2,(H,26,30)(H,27,28)/t17-,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NISDPNOGGXRBPY-HXOBKFHXSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
499.11067

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26BrN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
500.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C=C(OC1OCCCCO)C(=O)NCC2=NC3=CC=CC=C3N2)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H](C=C(O[C@@H]1OCCCCO)C(=O)NCC2=NC3=CC=CC=C3N2)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
96.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
499.11067

> <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  16  8
13  17  8
16  21  8
17  22  8
21  24  8
22  24  8
27  28  8
27  29  8
28  30  8
29  31  8
11  3  5
30  32  8
31  32  8
7  25  8
7  27  8
8  25  8
8  28  8
9  13  5

$$$$