
 CHEMBL3964180

 57 59  0  0  0  0  0  0  0  0999 V2000
    2.2228   -3.3600   -1.1099 Li  0  0  0  0  0
    0.2764    2.0914    0.5881 C   0  0  0  0  0
   -1.1320    1.7966    1.1001 C   0  0  0  0  0
   -1.7788    0.5981    0.3866 C   0  0  0  0  0
   -0.9495   -0.6292    0.3790 N   0  0  0  0  0
    0.3578   -0.2623   -0.2789 C   0  0  0  0  0
    1.1213    0.8229    0.5006 C   0  0  0  0  0
    1.2795   -1.4846   -0.6602 C   0  0  0  0  0
    1.6774   -1.7324   -1.8812 N   0  0  0  0  0
    1.4763   -0.8833   -3.0326 C   0  0  0  0  0
    1.8004    0.5935   -3.0220 C   0  0  0  0  0
    2.8201   -0.3532   -3.5533 C   0  0  0  0  0
    0.6211   -1.5032   -4.1427 C   0  0  0  0  0
    0.9623   -2.7508   -4.7037 C   0  0  0  0  0
    0.2541   -3.2993   -5.7789 C   0  0  0  0  0
   -0.8190   -2.6003   -6.3345 C   0  0  0  0  0
   -1.1882   -1.3673   -5.7902 C   0  0  0  0  0
   -0.4852   -0.8375   -4.6995 C   0  0  0  0  0
   -1.5702   -3.1158   -7.5033 C   0  0  0  0  0
   -2.4024   -2.5034   -8.1448 O   0  0  0  0  0
   -1.2513   -4.3873   -7.8083 O   0  0  0  0  0
    1.6837   -2.2665    0.2320 O   0  0  0  0  0
   -0.7981   -1.1872    1.7438 C   0  0  0  0  0
   -2.0949   -1.6398    2.4047 C   0  0  0  0  0
   -2.6185   -2.9121    2.1380 C   0  0  0  0  0
   -3.7750   -3.3570    2.7851 C   0  0  0  0  0
   -4.4427   -2.5314    3.7012 C   0  0  0  0  0
   -3.9301   -1.2512    3.9547 C   0  0  0  0  0
   -2.7638   -0.8153    3.3216 C   0  0  0  0  0
   -5.6939   -2.9914    4.4056 C   0  0  0  0  0
   -5.6064   -2.8704    5.7605 F   0  0  0  0  0
   -6.7928   -2.2736    4.0401 F   0  0  0  0  0
   -6.0076   -4.2968    4.1713 F   0  0  0  0  0
    0.2076    2.5453   -0.4084 H   0  0  0  0  0
    0.7664    2.8249    1.2377 H   0  0  0  0  0
   -1.7604    2.6839    0.9613 H   0  0  0  0  0
   -1.0886    1.6185    2.1799 H   0  0  0  0  0
   -2.7696    0.4036    0.8104 H   0  0  0  0  0
   -1.9855    0.8812   -0.6547 H   0  0  0  0  0
    0.0568    0.1678   -1.2400 H   0  0  0  0  0
    1.3865    0.4791    1.5070 H   0  0  0  0  0
    2.0784    1.0516    0.0212 H   0  0  0  0  0
    2.0590    1.0999   -2.1049 H   0  0  0  0  0
    1.3022    1.2457   -3.7299 H   0  0  0  0  0
    3.0065   -0.3380   -4.6205 H   0  0  0  0  0
    3.7068   -0.5186   -2.9527 H   0  0  0  0  0
    1.8178   -3.2927   -4.3082 H   0  0  0  0  0
    0.5629   -4.2587   -6.1863 H   0  0  0  0  0
   -2.0195   -0.8073   -6.2154 H   0  0  0  0  0
   -0.7925    0.1261   -4.2974 H   0  0  0  0  0
   -1.8290   -4.5953   -8.5730 H   0  0  0  0  0
   -0.2943   -0.4951    2.4279 H   0  0  0  0  0
   -0.1767   -2.0840    1.7342 H   0  0  0  0  0
   -2.1092   -3.5662    1.4327 H   0  0  0  0  0
   -4.1486   -4.3573    2.5722 H   0  0  0  0  0
   -4.4348   -0.5886    4.6565 H   0  0  0  0  0
   -2.3773    0.1743    3.5509 H   0  0  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 22  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 49  1  0  0  0
 18 50  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
M  CHG  2   1   1  22  -1
M  END

>  <Chemical Name>
CHEMBL3964180

>  <PubChem CID>
134149873

>  <Formula>
C24H24F3LiN2O3

>  <Molecular Weight>
452.402000

>  <IUPAC Name>
lithium;(2S)-N-[1-(4-carboxyphenyl)cyclopropyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboximidate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
[Li+].C1CCN(C(C1)C(=NC2(CC2)C3=CC=C(C=C3)C(=O)O)[O-])CC4=CC=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
[Li+].C1CCN([C@@H](C1)C(=NC2(CC2)C3=CC=C(C=C3)C(=O)O)[O-])CC4=CC=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H25F3N2O3.Li/c25-24(26,27)19-8-4-16(5-9-19)15-29-14-2-1-3-20(29)21(30)28-23(12-13-23)18-10-6-17(7-11-18)22(31)32;/h4-11,20H,1-3,12-15H2,(H,28,30)(H,31,32);/q;+1/p-1/t20-;/m0./s1

>  <InChI Key>
BSHBHFXBNAZGIY-BDQAORGHSA-M

