44202201
  -OEChem-04262417042D

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    6.4103   -2.9419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -3.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3423    1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316    0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1019    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1951   -2.9472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9570   -3.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8039   -3.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4672    1.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
44202201

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgQAAAAADAzB3gY/19cMFAjkEzRnZAiDiK0xOrBJ2Bg+fIiMbiLkuZuUMChswBNo6CeQwPAOiIABAAAEAAARAAIAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[5-methoxy-3-[2-(3-methylimidazol-4-yl)ethynyl]benzothiophen-2-yl]-N,N-dimethyl-aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[5-methoxy-3-[2-(3-methyl-4-imidazolyl)ethynyl]-1-benzothiophen-2-yl]-N,N-dimethylaniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[5-methoxy-3-[2-(3-methylimidazol-4-yl)ethynyl]-1-benzothiophen-2-yl]-<I>N</I>,<I>N</I>-dimethylaniline

> <PUBCHEM_IUPAC_NAME>
4-[5-methoxy-3-[2-(3-methylimidazol-4-yl)ethynyl]-1-benzothiophen-2-yl]-N,N-dimethylaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[5-methoxy-3-[2-(3-methylimidazol-4-yl)ethynyl]-1-benzothiophen-2-yl]-N,N-dimethyl-aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[5-methoxy-3-[2-(3-methylimidazol-4-yl)ethynyl]benzothiophen-2-yl]phenyl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3OS/c1-25(2)17-7-5-16(6-8-17)23-20(11-9-18-14-24-15-26(18)3)21-13-19(27-4)10-12-22(21)28-23/h5-8,10,12-15H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
FIQIREHJRCCPEX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
387.14053348

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
387.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=NC=C1C#CC2=C(SC3=C2C=C(C=C3)OC)C4=CC=C(C=C4)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=NC=C1C#CC2=C(SC3=C2C=C(C=C3)OC)C4=CC=C(C=C4)N(C)C

> <PUBCHEM_CACTVS_TPSA>
58.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.14053348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1  6  8
1  9  8
10  13  8
10  14  8
11  18  8
12  16  8
12  17  8
13  16  8
14  17  8
15  19  8
18  19  8
23  25  8
4  23  8
4  27  8
5  25  8
5  27  8
6  8  8
7  11  8
7  8  8
7  9  8
9  15  8

$$$$