
 CHEMBL1169414

 45 47  0  0  0  0  0  0  0  0999 V2000
   -0.4450    0.3009    1.0698 C   0  0  0  0  0
   -1.1526    1.6406    0.8719 C   0  0  0  0  0
   -0.0965    2.6017    0.4703 N   0  0  0  0  0
    1.2086    2.0399    0.9029 C   0  0  0  0  0
    0.9481    0.6774    1.5622 C   0  0  0  0  0
    0.9670    0.7903    3.1050 C   0  0  0  0  0
    0.7821    1.7855    3.7861 O   0  0  0  0  0
    1.1590   -0.4089    3.7095 O   0  0  0  0  0
    1.9519   -0.3402    1.1538 N   0  0  0  0  0
   -0.0988    2.9734   -0.9683 C   0  0  0  0  0
   -1.4739    3.3860   -1.5086 C   0  0  0  0  0
   -2.2789    4.3354   -0.8563 C   0  0  0  0  0
   -3.5390    4.6713   -1.3550 C   0  0  0  0  0
   -4.0159    4.0638   -2.5138 C   0  0  0  0  0
   -3.2303    3.1263   -3.1801 C   0  0  0  0  0
   -1.9671    2.7936   -2.6853 C   0  0  0  0  0
    0.9519    4.0507   -1.2749 C   0  0  0  0  0
    1.8900    3.8513   -2.3019 C   0  0  0  0  0
    2.8730    4.8098   -2.5649 C   0  0  0  0  0
    2.9238    5.9842   -1.8174 C   0  0  0  0  0
    1.9973    6.2019   -0.8019 C   0  0  0  0  0
    1.0228    5.2402   -0.5284 C   0  0  0  0  0
   -1.8535    2.0922    2.1605 C   0  0  0  0  0
   -2.4472    1.3510    2.9334 O   0  0  0  0  0
   -1.8127    3.4155    2.4047 O   0  0  0  0  0
   -0.9683   -0.3675    1.7619 H   0  0  0  0  0
   -0.3901   -0.2077    0.0976 H   0  0  0  0  0
   -1.9526    1.5236    0.1347 H   0  0  0  0  0
    1.8842    1.9007    0.0491 H   0  0  0  0  0
    1.7060    2.7454    1.5782 H   0  0  0  0  0
    1.1456   -0.1863    4.6641 H   0  0  0  0  0
    1.7814   -0.6374    0.1965 H   0  0  0  0  0
    1.8118   -1.1649    1.7448 H   0  0  0  0  0
    0.1886    2.0653   -1.5183 H   0  0  0  0  0
   -1.9327    4.8082    0.0596 H   0  0  0  0  0
   -4.1480    5.4052   -0.8337 H   0  0  0  0  0
   -4.9988    4.3235   -2.8980 H   0  0  0  0  0
   -3.6018    2.6536   -4.0846 H   0  0  0  0  0
   -1.3717    2.0594   -3.2236 H   0  0  0  0  0
    1.8724    2.9404   -2.8950 H   0  0  0  0  0
    3.6028    4.6369   -3.3523 H   0  0  0  0  0
    3.6884    6.7283   -2.0226 H   0  0  0  0  0
    2.0351    7.1153   -0.2139 H   0  0  0  0  0
    0.3254    5.4145    0.2872 H   0  0  0  0  0
   -2.2175    3.5113    3.2914 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 38  1  0  0  0
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 17 22  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 41  1  0  0  0
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 23 25  1  0  0  0
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 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1169414

>  <PubChem CID>
49799828

>  <Formula>
C19H20N2O4

>  <Molecular Weight>
340.379000

>  <IUPAC Name>
(2R,4R)-4-amino-1-benzhydrylpyrrolidine-2,4-dicarboxylic acid

>  <XlogP>
-2.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(N(CC1(C(=O)O)N)C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O

>  <Isomeric SMILES>
C1[C@@H](N(C[C@]1(C(=O)O)N)C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C19H20N2O4/c20-19(18(24)25)11-15(17(22)23)21(12-19)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12,20H2,(H,22,23)(H,24,25)/t15-,19-/m1/s1

>  <InChI Key>
CNQSSZKESUOZMZ-DNVCBOLYSA-N

