
 CHEMBL1956442

 41 44  0  0  0  0  0  0  0  0999 V2000
   -2.6647   -0.0221    0.0112 C   0  0  0  0  0
   -2.2512    1.0116   -1.0460 C   0  0  0  0  0
   -1.0167    0.5570   -1.8389 C   0  0  0  0  0
    0.0164   -0.0209   -0.9211 C   0  0  0  0  0
   -0.2105   -0.4391    0.3771 C   0  0  0  0  0
   -1.5482   -0.2598    1.0394 C   0  0  0  0  0
    0.9770   -0.9967    0.9697 C   0  0  0  0  0
    2.0250   -1.0038    0.0709 C   0  0  0  0  0
    1.6297   -0.2430   -1.4037 S   0  0  0  0  0
    3.3292   -1.4482    0.0900 N   0  0  0  0  0
    3.7605   -2.4845    0.8905 C   0  0  0  0  0
    3.0344   -3.2220    1.5542 O   0  0  0  0  0
    5.2729   -2.6605    0.9021 C   0  0  0  0  0
    5.8187   -2.2032    2.2142 C   0  0  0  0  0
    6.8205   -1.3036    2.5179 C   0  0  0  0  0
    6.9285   -1.2268    3.9345 C   0  0  0  0  0
    7.7419   -0.4903    4.8169 C   0  0  0  0  0
    7.5819   -0.6583    6.1976 C   0  0  0  0  0
    6.6302   -1.5429    6.7007 C   0  0  0  0  0
    5.8087   -2.2812    5.8440 C   0  0  0  0  0
    5.9824   -2.1008    4.4671 C   0  0  0  0  0
    5.3192   -2.6757    3.4085 N   0  0  0  0  0
    1.0501   -1.4025    2.3465 C   0  0  0  0  0
    1.0500   -1.6633    3.4776 N   0  0  0  0  0
   -2.9108   -0.9680   -0.4882 H   0  0  0  0  0
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   -1.4878    0.6026    1.7151 H   0  0  0  0  0
    3.9198   -1.1350   -0.6698 H   0  0  0  0  0
    5.7338   -2.1035    0.0793 H   0  0  0  0  0
    5.4964   -3.7210    0.7402 H   0  0  0  0  0
    7.4134   -0.7486    1.8028 H   0  0  0  0  0
    8.4832    0.2035    4.4331 H   0  0  0  0  0
    8.2058   -0.0904    6.8828 H   0  0  0  0  0
    6.5195   -1.6596    7.7762 H   0  0  0  0  0
    5.0624   -2.9646    6.2362 H   0  0  0  0  0
    4.5424   -3.3217    3.4983 H   0  0  0  0  0
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  1  6  1  0  0  0
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  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
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  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1956442

>  <PubChem CID>
57393990

>  <Formula>
C19H17N3OS

>  <Molecular Weight>
335.425000

>  <IUPAC Name>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-indol-2-yl)acetamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)CC3=CC4=CC=CC=C4N3)C#N

>  <Isomeric SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)CC3=CC4=CC=CC=C4N3)C#N

>  <InChI Std. ID>
InChI=1S/C19H17N3OS/c20-11-15-14-6-2-4-8-17(14)24-19(15)22-18(23)10-13-9-12-5-1-3-7-16(12)21-13/h1,3,5,7,9,21H,2,4,6,8,10H2,(H,22,23)

>  <InChI Key>
HDMLPWVVYBXYFV-UHFFFAOYSA-N

