67916393
  -OEChem-05082408052D

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    2.0000   -2.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.0243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.7419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
67916393

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHwAQAAAADAzBnhY+xvPMFACgAzRnRACCiCAxIiAI2KA+7JgNJuLE8ZuEMCpmwBnK6Aew0PMOoEABAgASQABAgAIEACSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1-benzyl-5,6-dimethoxy-indol-3-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[5,6-dimethoxy-1-(phenylmethyl)-3-indolyl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1-benzyl-5,6-dimethoxyindol-3-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine

> <PUBCHEM_IUPAC_NAME>
N-[(1-benzyl-5,6-dimethoxyindol-3-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[5,6-dimethoxy-1-(phenylmethyl)indol-3-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1-benzyl-5,6-dimethoxy-indol-3-yl)methyl-[2-(trifluoromethyl)benzyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H25F3N2O2/c1-32-24-12-21-20(15-30-14-19-10-6-7-11-22(19)26(27,28)29)17-31(23(21)13-25(24)33-2)16-18-8-4-3-5-9-18/h3-13,17,30H,14-16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ANBQUNQMZRQNTD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
454.18681253

> <PUBCHEM_MOLECULAR_FORMULA>
C26H25F3N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
454.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=CN2CC3=CC=CC=C3)CNCC4=CC=CC=C4C(F)(F)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=CN2CC3=CC=CC=C3)CNCC4=CC=CC=C4C(F)(F)F)OC

> <PUBCHEM_CACTVS_TPSA>
35.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.18681253

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10  15  8
14  16  8
15  17  8
16  17  8
18  21  8
18  22  8
20  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  30  8
25  29  8
26  29  8
27  31  8
30  31  8
6  10  8
6  11  8
8  11  8
8  9  8
9  10  8
9  14  8

$$$$