
 CHEMBL218690

 61 67  0  0  0  0  0  0  0  0999 V2000
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    3.3863   -4.0139    0.3111 N   0  0  0  0  0
    3.0544   -2.7259    0.1132 C   0  0  0  0  0
    3.8111   -1.8488   -0.2629 O   0  0  0  0  0
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    0.0663   -6.1781    2.7208 C   0  0  0  0  0
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   -0.4817    0.2046    4.5184 H   0  0  0  0  0
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   -0.6484   -1.5723   -5.5726 H   0  0  0  0  0
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    4.2907   -4.3994    0.0986 H   0  0  0  0  0
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   -4.8192   -5.5329   -3.4737 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
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  2  3  1  0  0  0
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  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
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  7  8  2  0  0  0
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  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL218690

>  <PubChem CID>
10301495

>  <Formula>
C30H23N5O2S

>  <Molecular Weight>
517.607000

>  <IUPAC Name>
3-[1-(3-aminopropyl)indazol-3-yl]-4-[1-(1-benzothiophen-3-yl)indol-3-yl]pyrrole-2,5-dione

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=CN2C3=CSC4=CC=CC=C43)C5=C(C(=O)NC5=O)C6=NN(C7=CC=CC=C76)CCCN

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=CN2C3=CSC4=CC=CC=C43)C5=C(C(=O)NC5=O)C6=NN(C7=CC=CC=C76)CCCN

>  <InChI Std. ID>
InChI=1S/C30H23N5O2S/c31-14-7-15-35-23-12-5-2-10-20(23)28(33-35)27-26(29(36)32-30(27)37)21-16-34(22-11-4-1-8-18(21)22)24-17-38-25-13-6-3-9-19(24)25/h1-6,8-13,16-17H,7,14-15,31H2,(H,32,36,37)

>  <InChI Key>
ANUONHHEYSLORP-UHFFFAOYSA-N

