
 CHEMBL333771

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.4989   -3.2707   -0.8921 C   0  0  0  0  0
    1.2005   -2.1016   -1.5444 C   0  0  0  0  0
    0.4759   -1.9179   -0.2155 C   0  0  0  0  0
    1.1883   -1.6685    1.1033 C   0  0  0  0  0
    1.0466   -0.1928    1.5521 C   0  0  0  0  0
    1.6129    0.8406    0.5670 C   0  0  0  0  0
    1.4894    2.2569    1.0879 C   0  0  0  0  0
    2.6345    3.0407    1.2914 C   0  0  0  0  0
    2.5168    4.3497    1.7624 C   0  0  0  0  0
    1.2647    4.8940    2.0384 C   0  0  0  0  0
    0.1197    4.1262    1.8333 C   0  0  0  0  0
    0.2312    2.8189    1.3542 C   0  0  0  0  0
    3.9307    5.3022    2.0015 Cl  0  0  0  0  0
    0.5710   -2.5551    2.2244 C   0  0  0  0  0
    1.1753   -3.3631    2.9158 O   0  0  0  0  0
   -0.7557   -2.3794    2.3942 O   0  0  0  0  0
    2.6297   -2.0000    0.9856 N   0  0  0  0  0
    0.6514   -1.5200   -2.7852 C   0  0  0  0  0
   -0.4754   -1.0633   -2.9028 O   0  0  0  0  0
    1.5128   -1.5766   -3.8183 O   0  0  0  0  0
   -0.4287   -3.6236   -1.3319 H   0  0  0  0  0
    1.1141   -4.0631   -0.4841 H   0  0  0  0  0
    2.2868   -2.1352   -1.5320 H   0  0  0  0  0
   -0.4871   -1.4098   -0.2353 H   0  0  0  0  0
    1.5299   -0.0607    2.5312 H   0  0  0  0  0
   -0.0161    0.0252    1.7238 H   0  0  0  0  0
    1.0885    0.7880   -0.3943 H   0  0  0  0  0
    2.6667    0.6203    0.3596 H   0  0  0  0  0
    3.6205    2.6340    1.0798 H   0  0  0  0  0
    1.1741    5.9121    2.4065 H   0  0  0  0  0
   -0.8611    4.5462    2.0419 H   0  0  0  0  0
   -0.6761    2.2416    1.1875 H   0  0  0  0  0
   -0.9919   -3.0073    3.1091 H   0  0  0  0  0
    2.7085   -3.0124    0.8664 H   0  0  0  0  0
    3.0677   -1.8347    1.8950 H   0  0  0  0  0
    1.0109   -1.1851   -4.5619 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4 17  1  0  0  0
  4 14  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 32  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 33  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL333771

>  <PubChem CID>
44348993

>  <Formula>
C14H16ClNO4

>  <Molecular Weight>
297.735000

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

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C(C1C(CCC2=CC(=CC=C2)Cl)(C(=O)O)N)C(=O)O

>  <Isomeric SMILES>
C1[C@@H](C1[C@](CCC2=CC(=CC=C2)Cl)(C(=O)O)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C14H16ClNO4/c15-9-3-1-2-8(6-9)4-5-14(16,13(19)20)11-7-10(11)12(17)18/h1-3,6,10-11H,4-5,7,16H2,(H,17,18)(H,19,20)/t10-,11?,14+/m0/s1

>  <InChI Key>
GUTXZRKRYGCMAD-PFSRQVJMSA-N

