
 CHEMBL2111822

 42 43  0  0  0  0  0  0  0  0999 V2000
    3.4391   -0.3786   -4.9514 C   0  0  0  0  0
    2.5030    1.0012   -4.3466 S   0  0  0  0  0
    2.6581    2.1004   -5.2818 O   0  0  0  0  0
    1.1852    0.5234   -3.9759 O   0  0  0  0  0
    3.3545    1.4452   -2.8520 C   0  0  0  0  0
    2.9440    0.8954   -1.6356 C   0  0  0  0  0
    3.6100    1.2538   -0.4651 C   0  0  0  0  0
    4.6688    2.1639   -0.5117 C   0  0  0  0  0
    5.0683    2.7348   -1.7290 C   0  0  0  0  0
    4.4036    2.3677   -2.9062 C   0  0  0  0  0
    6.2198    3.7112   -1.7766 C   0  0  0  0  0
    7.5601    2.9750   -1.9123 C   0  0  0  0  0
    8.7941    3.9071   -2.0023 C   0  0  0  0  0
    8.7191    4.7929   -3.2355 C   0  0  0  0  0
    9.8701    5.0864   -4.1769 C   0  0  0  0  0
    8.7477    4.1817   -4.6300 C   0  0  0  0  0
    7.8099    4.6098   -5.6876 C   0  0  0  0  0
    7.6222    3.9794   -6.7146 O   0  0  0  0  0
    7.1585    5.7609   -5.4334 O   0  0  0  0  0
    8.8809    4.7457   -0.6953 C   0  0  0  0  0
    8.5950    5.9239   -0.5506 O   0  0  0  0  0
    9.2935    4.0189    0.3710 O   0  0  0  0  0
    9.9959    3.0340   -2.0820 N   0  0  0  0  0
    3.4163   -1.1775   -4.2078 H   0  0  0  0  0
    4.4642   -0.0581   -5.1461 H   0  0  0  0  0
    2.9750   -0.7222   -5.8785 H   0  0  0  0  0
    2.1101    0.1985   -1.5889 H   0  0  0  0  0
    3.3004    0.8303    0.4875 H   0  0  0  0  0
    5.1765    2.4325    0.4127 H   0  0  0  0  0
    4.7002    2.8051   -3.8582 H   0  0  0  0  0
    6.2019    4.3242   -0.8676 H   0  0  0  0  0
    6.0651    4.4018   -2.6135 H   0  0  0  0  0
    7.5205    2.3291   -2.8009 H   0  0  0  0  0
    7.6713    2.2968   -1.0540 H   0  0  0  0  0
    8.0323    5.6212   -3.0712 H   0  0  0  0  0
   10.8396    4.6281   -4.0281 H   0  0  0  0  0
    9.9277    6.0841   -4.6006 H   0  0  0  0  0
    8.9945    3.1253   -4.6979 H   0  0  0  0  0
    6.5953    5.8908   -6.2245 H   0  0  0  0  0
    9.2739    4.6623    1.1115 H   0  0  0  0  0
   10.0308    2.4876   -1.2167 H   0  0  0  0  0
   10.8245    3.6275   -2.0357 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 23  1  0  0  0
 13 20  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 39  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2111822

>  <PubChem CID>
44348846

>  <Formula>
C15H19NO6S

>  <Molecular Weight>
341.378000

>  <IUPAC Name>
(1S)-2-[(1R)-1-amino-1-carboxy-3-(3-methylsulfonylphenyl)propyl]cyclopropane-1-carboxylic acid

>  <XlogP>
-2.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)C1=CC=CC(=C1)CCC(C2CC2C(=O)O)(C(=O)O)N

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC=CC(=C1)CC[C@@](C2C[C@@H]2C(=O)O)(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C15H19NO6S/c1-23(21,22)10-4-2-3-9(7-10)5-6-15(16,14(19)20)12-8-11(12)13(17)18/h2-4,7,11-12H,5-6,8,16H2,1H3,(H,17,18)(H,19,20)/t11-,12?,15+/m0/s1

>  <InChI Key>
AAZZHVGTJVXBFR-CPNOVKFWSA-N

