
 CHEMBL1711049

 42 45  0  0  0  0  0  0  0  0999 V2000
    2.7481   -2.7483    0.0092 C   0  0  0  0  0
    2.1158   -1.4000    0.2463 C   0  0  0  0  0
    2.7705   -0.1319   -0.2768 C   0  0  0  0  0
    1.5026   -0.6717   -0.9282 C   0  0  0  0  0
    1.8788   -0.9393   -2.3441 C   0  0  0  0  0
    1.1055   -1.4740   -3.1210 O   0  0  0  0  0
    3.1523   -0.4659   -2.5478 N   0  0  0  0  0
    3.7742   -0.0940   -1.3766 C   0  0  0  0  0
    4.9493    0.1569   -1.1581 O   0  0  0  0  0
    3.7992   -0.4718   -3.8031 C   0  0  0  0  0
    4.4115    0.6822   -4.3173 C   0  0  0  0  0
    5.0287    0.6609   -5.5736 C   0  0  0  0  0
    5.0572   -0.5061   -6.3387 C   0  0  0  0  0
    4.4385   -1.6545   -5.8345 C   0  0  0  0  0
    3.8003   -1.6345   -4.5862 C   0  0  0  0  0
    5.6652   -0.5870   -7.6067 N   0  0  0  0  0
    6.3693    0.4073   -8.2651 C   0  0  0  0  0
    6.5824    1.5460   -7.8643 O   0  0  0  0  0
    6.9212   -0.0158   -9.5916 C   0  0  0  0  0
    7.8058    0.8239  -10.2607 C   0  0  0  0  0
    8.3121    0.4056  -11.4855 C   0  0  0  0  0
    7.9106   -0.8220  -12.0015 C   0  0  0  0  0
    7.0219   -1.5936  -11.2647 C   0  0  0  0  0
    6.5201   -1.2311  -10.0621 N   0  0  0  0  0
    4.2872    2.2229   -3.5307 Cl  0  0  0  0  0
    1.3817   -1.3061    1.5620 C   0  0  0  0  0
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    0.5831   -0.1170   -0.7859 H   0  0  0  0  0
    5.4565    1.5867   -5.9439 H   0  0  0  0  0
    4.4430   -2.5822   -6.4027 H   0  0  0  0  0
    3.3307   -2.5473   -4.2238 H   0  0  0  0  0
    5.6114   -1.4675   -8.1148 H   0  0  0  0  0
    8.0986    1.7780   -9.8330 H   0  0  0  0  0
    9.0115    1.0336  -12.0309 H   0  0  0  0  0
    8.2837   -1.1696  -12.9593 H   0  0  0  0  0
    6.6819   -2.5549  -11.6412 H   0  0  0  0  0
    0.9950   -0.2973    1.7444 H   0  0  0  0  0
    2.0482   -1.5623    2.3919 H   0  0  0  0  0
    0.5327   -1.9976    1.5733 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
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 15 34  1  0  0  0
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 17 18  2  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
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 26 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1711049

>  <PubChem CID>
46869949

>  <Formula>
C19H16ClN3O3

>  <Molecular Weight>
369.805000

>  <IUPAC Name>
N-[3-chloro-4-[(1S,5R)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]pyridine-2-carboxamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(C2C1C(=O)N(C2=O)C3=C(C=C(C=C3)NC(=O)C4=CC=CC=N4)Cl)C

>  <Isomeric SMILES>
CC1([C@@H]2[C@H]1C(=O)N(C2=O)C3=C(C=C(C=C3)NC(=O)C4=CC=CC=N4)Cl)C

>  <InChI Std. ID>
InChI=1S/C19H16ClN3O3/c1-19(2)14-15(19)18(26)23(17(14)25)13-7-6-10(9-11(13)20)22-16(24)12-5-3-4-8-21-12/h3-9,14-15H,1-2H3,(H,22,24)/t14-,15+

>  <InChI Key>
CEQFGBDWPIJQAJ-GASCZTMLSA-N

