51361205
  -OEChem-05221308162D

 40 43  0     1  0  0  0  0  0999 V2000
    6.7619    1.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.4737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8455   -0.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.6690    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7619   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7917   -0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7917   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8455   -1.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5238   -0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5238   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    1.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -0.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -0.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.3399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6529    0.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6529   -2.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577    0.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577   -2.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0607   -0.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0607   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 36  1  0  0  0  0
  2 16  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51361205

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/gAAHgAQCAAADBzhnwYx0PbJkgCoAydydASCgC2nEqAJmaG4dNiKePLA3bGUIQholgLYyacYiYCeAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(1H-benzimidazol-2-yl)-2-hydroxy-ethyl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1H-benzimidazol-2-yl)-2-hydroxyethyl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(1H-benzimidazol-2-yl)-2-hydroxyethyl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(1H-benzimidazol-2-yl)-2-oxidanyl-ethyl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(1H-benzimidazol-2-yl)-2-hydroxy-ethyl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N4O2/c23-16(17-21-13-7-3-4-8-14(13)22-17)10-19-18(24)15-9-11-5-1-2-6-12(11)20-15/h1-9,16,20,23H,10H2,(H,19,24)(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
GAYNDWRDCXLYRE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
320.127326

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
320.34524

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=C(N2)C(=O)NCC(C3=NC4=CC=CC=C4N3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=C(N2)C(=O)NCC(C3=NC4=CC=CC=C4N3)O

> <PUBCHEM_CACTVS_TPSA>
93.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.127326

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  3
10  12  8
10  17  8
11  15  8
12  18  8
13  14  8
13  19  8
14  15  8
14  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  22  8
23  24  8
3  10  8
3  9  8
5  11  8
5  13  8
6  12  8
6  9  8

$$$$