
 CHEMBL40123

 45 46  0  0  0  0  0  0  0  0999 V2000
   -0.8015   -1.8778    3.2267 C   0  0  0  0  0
   -0.8290   -1.7864    1.8377 C   0  0  0  0  0
    0.3068   -1.3675    1.1422 C   0  0  0  0  0
    1.4868   -1.0295    1.8266 C   0  0  0  0  0
    1.5006   -1.1383    3.2259 C   0  0  0  0  0
    0.3627   -1.5558    3.9202 C   0  0  0  0  0
    2.7153   -0.5800    1.0380 C   0  0  0  0  0
    3.2784    0.7650    1.5693 C   0  0  0  0  0
    4.2978    1.4264    0.6155 C   0  0  0  0  0
    3.5954    2.2096   -0.5142 C   0  0  0  0  0
    4.5539    2.8113   -1.5534 C   0  0  0  0  0
    5.2201    1.7070   -2.3856 C   0  0  0  0  0
    6.2310    1.0918   -2.0898 O   0  0  0  0  0
    4.5452    1.4018   -3.5174 O   0  0  0  0  0
    3.7824    3.7199   -2.4385 N   0  0  0  0  0
    5.1731    2.3484    1.4346 C   0  0  0  0  0
    4.9442    3.5110    1.7240 O   0  0  0  0  0
    6.2916    1.7432    1.8737 O   0  0  0  0  0
    3.7442   -1.7019    0.9164 C   0  0  0  0  0
    3.6672   -2.5881   -0.1725 C   0  0  0  0  0
    4.5854   -3.6303   -0.3166 C   0  0  0  0  0
    5.5919   -3.8082    0.6282 C   0  0  0  0  0
    5.6753   -2.9494    1.7206 C   0  0  0  0  0
    4.7560   -1.9076    1.8674 C   0  0  0  0  0
   -1.6850   -2.2048    3.7683 H   0  0  0  0  0
   -1.7342   -2.0438    1.2942 H   0  0  0  0  0
    0.2632   -1.3088    0.0570 H   0  0  0  0  0
    2.3990   -0.9055    3.7914 H   0  0  0  0  0
    0.3876   -1.6339    5.0039 H   0  0  0  0  0
    2.3694   -0.3644    0.0176 H   0  0  0  0  0
    3.7290    0.6279    2.5599 H   0  0  0  0  0
    2.4465    1.4650    1.7332 H   0  0  0  0  0
    4.9482    0.6657    0.1712 H   0  0  0  0  0
    3.0003    3.0180   -0.0668 H   0  0  0  0  0
    2.8850    1.5480   -1.0254 H   0  0  0  0  0
    5.3436    3.4061   -1.0840 H   0  0  0  0  0
    5.0732    0.6762   -3.9132 H   0  0  0  0  0
    3.1842    3.1361   -3.0300 H   0  0  0  0  0
    4.4311    4.1612   -3.0912 H   0  0  0  0  0
    6.7702    2.4415    2.3678 H   0  0  0  0  0
    2.8830   -2.4747   -0.9176 H   0  0  0  0  0
    4.5121   -4.3054   -1.1649 H   0  0  0  0  0
    6.3072   -4.6185    0.5175 H   0  0  0  0  0
    6.4563   -3.0902    2.4634 H   0  0  0  0  0
    4.8471   -1.2648    2.7384 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  7 19  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 16  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL40123

>  <PubChem CID>
10359073

>  <Formula>
C19H21NO4

>  <Molecular Weight>
327.380000

>  <IUPAC Name>
(2S,4S)-2-amino-4-(2,2-diphenylethyl)pentanedioic acid

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)C(CC(CC(C(=O)O)N)C(=O)O)C2=CC=CC=C2

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C[C@@H](C[C@@H](C(=O)O)N)C(=O)O)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C19H21NO4/c20-17(19(23)24)12-15(18(21)22)11-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-17H,11-12,20H2,(H,21,22)(H,23,24)/t15-,17-/m0/s1

>  <InChI Key>
LSXSDBGWRLZZIR-RDJZCZTQSA-N

