5311194
  -OEChem-10111523342D

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    4.6783   -1.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4670    5.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    5.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    5.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
5311194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAYAFgBAAAAHgAACAAADSjhkAYzwIMAAgCIACRCUACCAAAhAgAIiAAIdIiIcCLA0ZGUYAhuhgLIyCeQkMIOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3R,4R)-1-(cyclooctylmethyl)-3-(hydroxymethyl)-4-piperidyl]-3-ethyl-benzimidazol-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3R,4R)-1-(cyclooctylmethyl)-3-(hydroxymethyl)-4-piperidinyl]-3-ethyl-2-benzimidazolone

> <PUBCHEM_IUPAC_NAME>
1-[(3R,4R)-1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3R,4R)-1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethyl-benzimidazol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3R,4R)-1-(cyclooctylmethyl)-3-methylol-4-piperidyl]-3-ethyl-benzimidazol-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H37N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21,28H,2-7,10-11,14-18H2,1H3/t20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MBGVUMXBUGIIBQ-LEWJYISDSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
399.288577

> <PUBCHEM_MOLECULAR_FORMULA>
C24H37N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
399.56948

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=CC=CC=C2N(C1=O)C3CCN(CC3CO)CC4CCCCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=CC=CC=C2N(C1=O)[C@@H]3CCN(C[C@H]3CO)CC4CCCCCCC4

> <PUBCHEM_CACTVS_TPSA>
47

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.288577

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
18  23  8
18  24  8
23  26  8
24  27  8
26  28  8
27  28  8
4  18  8
4  21  8
6  4  6
5  21  8
5  23  8
7  15  5

$$$$