108000
  -OEChem-10101305022D

 38 41  0     1  0  0  0  0  0999 V2000
    4.3211    1.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574    2.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.1992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322    1.3845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.5670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6353   -0.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138    0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7292    2.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -3.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -0.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089   -0.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665   -0.7526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    2.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    1.6049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344   -0.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2276   -0.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5072    3.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.3945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1906    2.7873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   -3.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -3.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -2.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  1  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108000

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/AAAHgAQAAAADQzBngQ/0PfNkACoA7R3ZACCgC21EqAJ2aE4dNiIaPrAnZGUIYhokALIyeccicCegAAAAAACAAAQAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(1-methyl-3-indolyl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NTHPAPBPFQJABD-LLVKDONJSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
279.137162

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
279.33638

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C2=CC=CC=C21)C(=O)[C@@H]3CCC4=C(C3)NC=N4

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.137162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  15  8
13  14  8
13  17  8
14  18  8
17  20  8
18  21  8
2  16  8
2  9  8
20  21  8
3  14  8
3  15  8
4  10  8
4  16  8
5  11  5
9  10  8

$$$$