
 CHEMBL100162

 57 60  0  0  0  0  0  0  0  0999 V2000
    7.3754    4.5917   -6.7968 C   0  0  0  0  0
    7.8766    4.1763   -5.4933 N   0  0  0  0  0
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    3.9552    1.4533   -0.6886 S   0  0  0  0  0
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    0.7923    1.8771   -4.2038 C   0  0  0  0  0
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    9.3650    8.8200   -1.3489 C   0  0  0  0  0
    8.5208    7.7266   -1.0746 C   0  0  0  0  0
    8.9433    6.2806   -0.2512 S   0  0  0  0  0
    8.2089    4.6681   -7.5016 H   0  0  0  0  0
    6.9001    5.5766   -6.7415 H   0  0  0  0  0
    6.6572    3.8704   -7.2004 H   0  0  0  0  0
    8.3597    3.2826   -5.5852 H   0  0  0  0  0
    6.0637    3.3061   -4.8644 H   0  0  0  0  0
    6.2629    5.0167   -4.4386 H   0  0  0  0  0
    8.0574    4.4133   -2.8155 H   0  0  0  0  0
    7.8843    2.7130   -3.2208 H   0  0  0  0  0
    5.5644    2.6825   -2.5138 H   0  0  0  0  0
    5.5305    4.3863   -2.1779 H   0  0  0  0  0
    8.8628    2.1177    0.0278 H   0  0  0  0  0
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    7.3257   -1.8164    0.6989 H   0  0  0  0  0
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    4.3671    0.5267   -2.8892 H   0  0  0  0  0
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    5.6476    8.8645   -2.4940 H   0  0  0  0  0
    7.1320   10.7772   -3.0055 H   0  0  0  0  0
    9.4927   10.7613   -2.2683 H   0  0  0  0  0
   10.4021    8.8132   -1.0260 H   0  0  0  0  0
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  6  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL100162

>  <PubChem CID>
44329420

>  <Formula>
C26H26N2OS2

>  <Molecular Weight>
446.627000

>  <IUPAC Name>
N-(2-benzylsulfanylphenyl)-N-[3-(methylamino)propyl]-1-benzothiophene-2-carboxamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CNCCCN(C1=CC=CC=C1SCC2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4S3

>  <Isomeric SMILES>
CNCCCN(C1=CC=CC=C1SCC2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4S3

>  <InChI Std. ID>
InChI=1S/C26H26N2OS2/c1-27-16-9-17-28(26(29)25-18-21-12-5-7-14-23(21)31-25)22-13-6-8-15-24(22)30-19-20-10-3-2-4-11-20/h2-8,10-15,18,27H,9,16-17,19H2,1H3

>  <InChI Key>
ADUPCOZSFKRFSY-UHFFFAOYSA-N

