
 CHEMBL2112634

 39 40  0  0  0  0  0  0  0  0999 V2000
    1.5098   -3.3106    1.7629 C   0  0  0  0  0
    1.5947   -3.3963    0.2554 C   0  0  0  0  0
    0.9897   -2.1698    0.9218 C   0  0  0  0  0
    1.6569   -0.8026    0.8921 C   0  0  0  0  0
    1.3491   -0.0619    2.2141 C   0  0  0  0  0
    1.8575    1.3829    2.2817 C   0  0  0  0  0
    1.6565    1.9705    3.6584 C   0  0  0  0  0
    2.6179    1.7739    4.6595 C   0  0  0  0  0
    2.4307    2.3033    5.9372 C   0  0  0  0  0
    1.2802    3.0370    6.2289 C   0  0  0  0  0
    0.3091    3.2363    5.2410 C   0  0  0  0  0
    0.4950    2.6946    3.9618 C   0  0  0  0  0
   -0.9275    4.0111    5.5015 C   0  0  0  0  0
   -1.8833    4.1042    4.7567 O   0  0  0  0  0
   -0.8924    4.6662    6.6767 O   0  0  0  0  0
    3.1964   -0.8577    0.6829 C   0  0  0  0  0
    4.0319   -1.2415    1.4867 O   0  0  0  0  0
    3.5914   -0.4357   -0.5419 O   0  0  0  0  0
    1.0038   -0.1151   -0.2520 N   0  0  0  0  0
    0.7256   -4.2763   -0.5524 C   0  0  0  0  0
    0.8678   -4.4352   -1.7529 O   0  0  0  0  0
   -0.2502   -4.8952    0.1380 O   0  0  0  0  0
    0.7807   -3.9238    2.2830 H   0  0  0  0  0
    2.4338   -3.1862    2.3167 H   0  0  0  0  0
    2.5960   -3.3240   -0.1556 H   0  0  0  0  0
   -0.0953   -2.0727    0.9015 H   0  0  0  0  0
    1.7844   -0.6338    3.0459 H   0  0  0  0  0
    0.2648   -0.0659    2.3966 H   0  0  0  0  0
    1.3404    2.0090    1.5446 H   0  0  0  0  0
    2.9235    1.4388    2.0313 H   0  0  0  0  0
    3.5201    1.2019    4.4489 H   0  0  0  0  0
    3.1822    2.1437    6.7063 H   0  0  0  0  0
    1.1478    3.4445    7.2280 H   0  0  0  0  0
   -0.2677    2.8435    3.1985 H   0  0  0  0  0
   -1.7429    5.1542    6.6957 H   0  0  0  0  0
    4.5649   -0.5547   -0.5327 H   0  0  0  0  0
    1.2498   -0.6333   -1.1002 H   0  0  0  0  0
    1.4642    0.7857   -0.3915 H   0  0  0  0  0
   -0.7273   -5.4120   -0.5434 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4 19  1  0  0  0
  4 16  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 34  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 35  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2112634

>  <PubChem CID>
10828532

>  <Formula>
C15H17NO6

>  <Molecular Weight>
307.302000

>  <IUPAC Name>
3-[3-amino-3-carboxy-3-[(1S,2S)-2-carboxycyclopropyl]propyl]benzoic acid

>  <XlogP>
-1.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

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

>  <Isomeric SMILES>
C1[C@@H]([C@H]1C(CCC2=CC=CC(=C2)C(=O)O)(C(=O)O)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C15H17NO6/c16-15(14(21)22,11-7-10(11)13(19)20)5-4-8-2-1-3-9(6-8)12(17)18/h1-3,6,10-11H,4-5,7,16H2,(H,17,18)(H,19,20)(H,21,22)/t10-,11-,15?/m0/s1

>  <InChI Key>
BXXBSWCSRUMEJU-AKABHXMESA-N

