
 CHEMBL3943580

 62 68  0  0  0  0  0  0  0  0999 V2000
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    0.2059   -0.0222    0.9642 C   0  0  0  0  0
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   -5.1892    2.9557    8.5616 C   0  0  0  0  0
   -4.4205    2.1955    9.1271 O   0  0  0  0  0
   -7.5120    5.6537    8.5696 N   0  0  0  0  0
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   -7.9665    5.8111    6.1838 C   0  0  0  0  0
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    0.6820   -1.4660    0.9689 C   0  0  0  0  0
    0.7175   -2.1868    2.1722 C   0  0  0  0  0
    1.1570   -3.5124    2.1969 C   0  0  0  0  0
    1.5686   -4.1347    1.0209 C   0  0  0  0  0
    1.5412   -3.4323   -0.1808 C   0  0  0  0  0
    1.1013   -2.1075   -0.2075 C   0  0  0  0  0
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    1.9167    0.5913   -0.2444 H   0  0  0  0  0
    2.0638    0.9516    1.4758 H   0  0  0  0  0
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   -1.7959    2.2218    2.1478 H   0  0  0  0  0
   -2.9489    3.0739    3.6476 H   0  0  0  0  0
   -5.7735    0.8264    7.1752 H   0  0  0  0  0
   -7.2077    1.6971    6.5640 H   0  0  0  0  0
   -3.3101    2.8236    6.7441 H   0  0  0  0  0
   -4.0189    4.2789    5.9900 H   0  0  0  0  0
   -5.9699    4.1206   10.1625 H   0  0  0  0  0
   -8.8134    7.0337    7.7538 H   0  0  0  0  0
   -8.5055    6.3105    5.3849 H   0  0  0  0  0
   -6.9531    4.4113    4.8875 H   0  0  0  0  0
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    1.1750   -4.0610    3.1352 H   0  0  0  0  0
    1.9077   -5.1670    1.0403 H   0  0  0  0  0
    1.8601   -3.9164   -1.1003 H   0  0  0  0  0
    1.0902   -1.5831   -1.1603 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
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  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
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  4 31  1  0  0  0
  4  5  2  0  0  0
  5 28  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 27  1  0  0  0
 10 11  2  0  0  0
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 32 33  2  0  0  0
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 33 34  1  0  0  0
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 34 59  1  0  0  0
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 36 61  1  0  0  0
 37 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3943580

>  <PubChem CID>
72194611

>  <Formula>
C30H25N5O2

>  <Molecular Weight>
487.563000

>  <IUPAC Name>
(3S)-2-oxo-N-(6-phenyl-5,6,7,8-tetrahydroquinolin-8-yl)spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C(CC2=C(C1NC(=O)C3=CC4=C(CC5(C4)C6=C(NC5=O)N=CC=C6)N=C3)N=CC=C2)C7=CC=CC=C7

>  <Isomeric SMILES>
C1C(CC2=C(C1NC(=O)C3=CC4=C(C[C@@]5(C4)C6=C(NC5=O)N=CC=C6)N=C3)N=CC=C2)C7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C30H25N5O2/c36-28(34-24-14-20(18-6-2-1-3-7-18)12-19-8-4-10-31-26(19)24)22-13-21-15-30(16-25(21)33-17-22)23-9-5-11-32-27(23)35-29(30)37/h1-11,13,17,20,24H,12,14-16H2,(H,34,36)(H,32,35,37)/t20?,24?,30-/m0/s1

>  <InChI Key>
AWNPJVVXALCZPP-JNEGJYOXSA-N

