
 CHEMBL2112583

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.6767   -0.7848   -2.7545 C   0  0  0  0  0
    3.5946    0.2729   -2.1859 C   0  0  0  0  0
    2.2905   -0.0752   -1.4764 C   0  0  0  0  0
    2.2417   -0.7777   -0.1306 C   0  0  0  0  0
    1.8640    0.2126    0.9992 C   0  0  0  0  0
    2.8455    1.3785    1.1814 C   0  0  0  0  0
    2.4229    2.2852    2.3239 C   0  0  0  0  0
    2.9355    1.9933    3.6012 C   0  0  0  0  0
    2.5938    2.7694    4.7023 C   0  0  0  0  0
    1.7315    3.8498    4.5456 C   0  0  0  0  0
    1.1931    4.1658    3.2898 C   0  0  0  0  0
    0.3227    5.2610    3.1598 C   0  0  0  0  0
   -0.2317    5.5953    1.9262 C   0  0  0  0  0
    0.0761    4.8351    0.8067 C   0  0  0  0  0
    0.9420    3.7433    0.9192 C   0  0  0  0  0
    1.5271    3.3803    2.1554 C   0  0  0  0  0
    1.1725   -1.9079   -0.1429 C   0  0  0  0  0
    1.3776   -3.0907    0.0949 O   0  0  0  0  0
   -0.0684   -1.4889   -0.4613 O   0  0  0  0  0
    3.5578   -1.3891    0.1833 N   0  0  0  0  0
    3.7455    1.5746   -2.8597 C   0  0  0  0  0
    2.8309    2.3456   -3.0958 O   0  0  0  0  0
    5.0133    1.8383   -3.2266 O   0  0  0  0  0
    2.1100   -0.5450   -3.6491 H   0  0  0  0  0
    3.0061   -1.8157   -2.7124 H   0  0  0  0  0
    4.5233   -0.0941   -1.7610 H   0  0  0  0  0
    1.4592    0.6218   -1.5749 H   0  0  0  0  0
    1.7726   -0.3372    1.9473 H   0  0  0  0  0
    0.8623    0.6209    0.8063 H   0  0  0  0  0
    2.9490    1.9626    0.2615 H   0  0  0  0  0
    3.8538    0.9987    1.3890 H   0  0  0  0  0
    3.6118    1.1521    3.7400 H   0  0  0  0  0
    3.0002    2.5347    5.6821 H   0  0  0  0  0
    1.4792    4.4473    5.4189 H   0  0  0  0  0
    0.0691    5.8675    4.0267 H   0  0  0  0  0
   -0.9014    6.4468    1.8426 H   0  0  0  0  0
   -0.3531    5.0883   -0.1594 H   0  0  0  0  0
    1.1528    3.1785    0.0147 H   0  0  0  0  0
   -0.6121   -2.3039   -0.4311 H   0  0  0  0  0
    3.4795   -1.8594    1.0879 H   0  0  0  0  0
    3.7073   -2.1596   -0.4720 H   0  0  0  0  0
    4.9551    2.7150   -3.6566 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4 20  1  0  0  0
  4 17  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  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
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2112583

>  <PubChem CID>
10852666

>  <Formula>
C18H19NO4

>  <Molecular Weight>
313.353000

>  <IUPAC Name>
(1S,2S)-2-(1-amino-1-carboxy-3-naphthalen-1-ylpropyl)cyclopropane-1-carboxylic acid

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C(C1C(CCC2=CC=CC3=CC=CC=C32)(C(=O)O)N)C(=O)O

>  <Isomeric SMILES>
C1[C@@H]([C@H]1C(CCC2=CC=CC3=CC=CC=C32)(C(=O)O)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C18H19NO4/c19-18(17(22)23,15-10-14(15)16(20)21)9-8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,14-15H,8-10,19H2,(H,20,21)(H,22,23)/t14-,15-,18?/m0/s1

>  <InChI Key>
LTNANPWTFHLSJB-INHRHCAVSA-N

