
 CHEMBL124501

 39 40  0  0  0  0  0  0  0  0999 V2000
    3.5294   -1.1724    2.6967 C   0  0  0  0  0
    3.4977   -0.4317    1.3926 C   0  0  0  0  0
    4.3364    0.6690    1.1656 C   0  0  0  0  0
    4.3099    1.3566   -0.0578 C   0  0  0  0  0
    3.4267    0.9247   -1.0564 C   0  0  0  0  0
    2.5781   -0.1591   -0.8326 C   0  0  0  0  0
    2.6123   -0.8338    0.3864 C   0  0  0  0  0
    5.2372    2.5276   -0.3006 C   0  0  0  0  0
    4.4720    3.8447   -0.5135 C   0  0  0  0  0
    5.3563    5.1036   -0.7052 C   0  0  0  0  0
    6.2815    5.3309    0.4787 C   0  0  0  0  0
    6.5638    6.6830    1.1019 C   0  0  0  0  0
    5.7354    5.6676    1.8588 C   0  0  0  0  0
    6.2825    4.9721    3.0374 C   0  0  0  0  0
    7.4695    4.8696    3.3000 O   0  0  0  0  0
    5.3332    4.4074    3.8040 O   0  0  0  0  0
    6.1864    4.9653   -2.0179 C   0  0  0  0  0
    7.1431    4.2296   -2.2047 O   0  0  0  0  0
    5.7642    5.7750   -3.0184 O   0  0  0  0  0
    4.4203    6.2585   -0.8312 N   0  0  0  0  0
    4.3381   -0.8154    3.3426 H   0  0  0  0  0
    3.6940   -2.2407    2.5202 H   0  0  0  0  0
    2.5829   -1.0379    3.2297 H   0  0  0  0  0
    5.0218    0.9894    1.9481 H   0  0  0  0  0
    3.3947    1.4286   -2.0191 H   0  0  0  0  0
    1.8920   -0.4814   -1.6115 H   0  0  0  0  0
    1.9478   -1.6798    0.5469 H   0  0  0  0  0
    5.8552    2.2871   -1.1723 H   0  0  0  0  0
    5.9215    2.6260    0.5496 H   0  0  0  0  0
    3.8037    3.9946    0.3464 H   0  0  0  0  0
    3.8190    3.7338   -1.3908 H   0  0  0  0  0
    7.1278    4.6464    0.4452 H   0  0  0  0  0
    6.0531    7.5715    0.7514 H   0  0  0  0  0
    7.5755    6.8774    1.4441 H   0  0  0  0  0
    4.6719    5.8815    1.9256 H   0  0  0  0  0
    5.8413    3.9818    4.5249 H   0  0  0  0  0
    6.4016    5.5963   -3.7423 H   0  0  0  0  0
    3.7963    6.0657   -1.6179 H   0  0  0  0  0
    4.9680    7.0548   -1.1621 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 20  1  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  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 14  1  0  0  0
 13 35  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 36  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 37  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL124501

>  <PubChem CID>
10492773

>  <Formula>
C15H19NO4

>  <Molecular Weight>
277.320000

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

>  <XlogP>
-0.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC=C1)CCC(C2CC2C(=O)O)(C(=O)O)N

>  <Isomeric SMILES>
CC1=CC(=CC=C1)CC[C@@]([C@H]2C[C@@H]2C(=O)O)(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C15H19NO4/c1-9-3-2-4-10(7-9)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>
KBDQFKQTJBFOTK-SLEUVZQESA-N

