
 CHEMBL1077288

 57 57  0  0  0  0  0  0  0  0999 V2000
   12.4247    0.7598    7.4640 C   0  0  0  0  0
   11.5531    1.8119    6.7970 C   0  0  0  0  0
   11.4335    1.5687    5.2929 C   0  0  0  0  0
   10.5729    2.6413    4.6236 C   0  0  0  0  0
   10.4353    2.3869    3.1221 C   0  0  0  0  0
    9.6042    3.4772    2.4484 C   0  0  0  0  0
    9.4409    3.2133    0.9523 C   0  0  0  0  0
    8.6106    4.2173    0.3602 O   0  0  0  0  0
    9.2505    5.3660   -0.0143 C   0  0  0  0  0
    8.6240    6.5618    0.3333 C   0  0  0  0  0
    9.1766    7.7855   -0.0509 C   0  0  0  0  0
   10.3578    7.8234   -0.8014 C   0  0  0  0  0
   10.9678    6.6163   -1.1688 C   0  0  0  0  0
   10.4116    5.3923   -0.7839 C   0  0  0  0  0
   10.9305    9.1426   -1.2654 C   0  0  0  0  0
   10.3613    9.5382   -2.6358 C   0  0  0  0  0
   10.8849   10.8788   -3.2201 C   0  0  0  0  0
   10.5666   12.0484   -2.2762 C   0  0  0  0  0
   12.4016   10.7912   -3.5274 C   0  0  0  0  0
   13.0165   12.0351   -4.1707 C   0  0  0  0  0
   14.4720   11.8010   -4.4544 C   0  0  0  0  0
   15.3958   11.9936   -3.6847 O   0  0  0  0  0
   14.6875   11.2903   -5.6808 O   0  0  0  0  0
   10.1316   11.0971   -4.4655 N   0  0  0  0  0
   12.4903    0.9488    8.5400 H   0  0  0  0  0
   13.4396    0.7746    7.0541 H   0  0  0  0  0
   12.0099   -0.2428    7.3195 H   0  0  0  0  0
   11.9820    2.8037    6.9818 H   0  0  0  0  0
   10.5577    1.7981    7.2560 H   0  0  0  0  0
   10.9946    0.5795    5.1146 H   0  0  0  0  0
   12.4326    1.5651    4.8401 H   0  0  0  0  0
   11.0219    3.6280    4.7904 H   0  0  0  0  0
    9.5781    2.6564    5.0852 H   0  0  0  0  0
    9.9649    1.4099    2.9574 H   0  0  0  0  0
   11.4302    2.3487    2.6619 H   0  0  0  0  0
   10.0762    4.4551    2.6030 H   0  0  0  0  0
    8.6130    3.5436    2.9141 H   0  0  0  0  0
    8.9199    2.2592    0.8101 H   0  0  0  0  0
   10.4115    3.1088    0.4571 H   0  0  0  0  0
    7.6996    6.5408    0.9039 H   0  0  0  0  0
    8.6699    8.7069    0.2262 H   0  0  0  0  0
   11.8693    6.6208   -1.7774 H   0  0  0  0  0
   10.8812    4.4763   -1.1263 H   0  0  0  0  0
   12.0221    9.0578   -1.3015 H   0  0  0  0  0
   10.7062    9.9087   -0.5147 H   0  0  0  0  0
    9.2656    9.5867   -2.5526 H   0  0  0  0  0
   10.5675    8.7291   -3.3516 H   0  0  0  0  0
    9.5175   12.0292   -1.9586 H   0  0  0  0  0
   10.7408   13.0192   -2.7539 H   0  0  0  0  0
   11.1903   12.0157   -1.3763 H   0  0  0  0  0
   12.5908    9.9253   -4.1773 H   0  0  0  0  0
   12.9530   10.5890   -2.6005 H   0  0  0  0  0
   12.9462   12.9070   -3.5118 H   0  0  0  0  0
   12.5204   12.3056   -5.1085 H   0  0  0  0  0
   15.6596   11.1734   -5.7246 H   0  0  0  0  0
   10.3661   10.3808   -5.1523 H   0  0  0  0  0
   10.3621   11.9949   -4.8859 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  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  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 24  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 55  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1077288

>  <PubChem CID>
46881876

>  <Formula>
C20H33NO3

>  <Molecular Weight>
335.488000

>  <IUPAC Name>
(4S)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCOC1=CC=C(C=C1)CCC(C)(CCC(=O)O)N

>  <Isomeric SMILES>
CCCCCCCOC1=CC=C(C=C1)CC[C@@](C)(CCC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C20H33NO3/c1-3-4-5-6-7-16-24-18-10-8-17(9-11-18)12-14-20(2,21)15-13-19(22)23/h8-11H,3-7,12-16,21H2,1-2H3,(H,22,23)/t20-/m0/s1

>  <InChI Key>
DGAGMTJLEUOLJC-FQEVSTJZSA-N

