
 CHEMBL3298703

 46 49  0  0  0  0  0  0  0  0999 V2000
    2.2973   -8.3673   -3.5700 C   0  0  0  0  0
    1.0557   -7.7328   -4.1673 C   0  0  0  0  0
    0.1802   -7.1239   -3.0723 C   0  0  0  0  0
    0.9409   -6.3494   -2.0101 C   0  0  0  0  0
    2.2933   -6.4165   -1.9236 C   0  0  0  0  0
    3.1156   -7.3211   -2.8180 C   0  0  0  0  0
    3.1395   -5.6622   -0.9577 C   0  0  0  0  0
    4.3492   -5.7653   -0.8492 O   0  0  0  0  0
    2.4714   -4.7878   -0.1799 O   0  0  0  0  0
    0.2070   -5.5721   -1.1262 N   0  0  0  0  0
   -1.1643   -5.4625   -1.0063 C   0  0  0  0  0
   -2.0053   -6.0256   -1.6919 O   0  0  0  0  0
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   -2.7866   -3.6497   -0.0666 C   0  0  0  0  0
   -2.8853   -4.8482    0.8440 C   0  0  0  0  0
   -2.9956   -4.6846    2.3503 C   0  0  0  0  0
   -3.8675   -5.5183    3.0777 C   0  0  0  0  0
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   -4.2950   -5.2146    7.2627 C   0  0  0  0  0
   -3.4164   -4.3725    6.5796 C   0  0  0  0  0
   -3.2708   -4.4671    5.1856 C   0  0  0  0  0
   -2.4004   -3.6279    4.4798 C   0  0  0  0  0
   -2.2716   -3.7357    3.0898 C   0  0  0  0  0
    2.9094   -8.8189   -4.3587 H   0  0  0  0  0
    2.0078   -9.1759   -2.8868 H   0  0  0  0  0
    0.4806   -8.4781   -4.7282 H   0  0  0  0  0
    1.3488   -6.9532   -4.8822 H   0  0  0  0  0
   -0.3820   -7.9285   -2.5816 H   0  0  0  0  0
   -0.5401   -6.4680   -3.5752 H   0  0  0  0  0
    3.6530   -6.6947   -3.5415 H   0  0  0  0  0
    3.8725   -7.8545   -2.2297 H   0  0  0  0  0
    3.1974   -4.3832    0.3443 H   0  0  0  0  0
    0.7654   -5.0437   -0.4577 H   0  0  0  0  0
   -0.7731   -4.1446    0.6900 H   0  0  0  0  0
   -3.3316   -3.6907   -1.0046 H   0  0  0  0  0
   -2.7474   -2.6581    0.3670 H   0  0  0  0  0
   -3.4719   -5.6740    0.4367 H   0  0  0  0  0
   -4.4481   -6.2626    2.5335 H   0  0  0  0  0
   -5.4883   -7.0115    4.6455 H   0  0  0  0  0
   -5.7235   -6.8159    7.0908 H   0  0  0  0  0
   -4.4003   -5.1304    8.3411 H   0  0  0  0  0
   -2.8456   -3.6385    7.1437 H   0  0  0  0  0
   -1.8149   -2.8768    5.0049 H   0  0  0  0  0
   -1.5910   -3.0539    2.5864 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 34  1  0  0  0
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 10 35  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 25  1  0  0  0
 16 17  2  0  0  0
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 17 40  1  0  0  0
 18 23  1  0  0  0
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 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
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 21 22  1  0  0  0
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 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3298703

>  <PubChem CID>
90645413

>  <Formula>
C21H21NO3

>  <Molecular Weight>
335.403000

>  <IUPAC Name>
2-[[(1R,2R)-2-naphthalen-2-ylcyclopropanecarbonyl]amino]cyclohexene-1-carboxylic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC(=C(C1)C(=O)O)NC(=O)C2CC2C3=CC4=CC=CC=C4C=C3

>  <Isomeric SMILES>
C1CCC(=C(C1)C(=O)O)NC(=O)[C@@H]2C[C@H]2C3=CC4=CC=CC=C4C=C3

>  <InChI Std. ID>
InChI=1S/C21H21NO3/c23-20(22-19-8-4-3-7-16(19)21(24)25)18-12-17(18)15-10-9-13-5-1-2-6-14(13)11-15/h1-2,5-6,9-11,17-18H,3-4,7-8,12H2,(H,22,23)(H,24,25)/t17-,18+/m0/s1

>  <InChI Key>
MCKFNFNXVNTBNR-ZWKOTPCHSA-N

