16760020
  -OEChem-05142400502D

 23 23  0     1  0  0  0  0  0999 V2000
    2.3100   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760    1.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760    1.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    0.4610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8100   -0.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8100    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760    0.4610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3100   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6760    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960    1.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220    1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    1.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560   -0.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -1.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960   -0.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1391    1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2130    1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960    1.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  9  5  1  1  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  6  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16760020

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADYiBgAACCABAAgAIAACQCAAAAAAAAAAAAAGAAAACABIAgAAAQAAEEAAAAAG8fxEegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R)-2-[(1S)-1-amino-1-carboxy-ethyl]cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R)-2-[(1S)-1-amino-1-carboxyethyl]-1-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>)-2-[(1<I>S</I>)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,2R)-2-[(1S)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R)-2-[(2S)-2-azanyl-1-oxidanyl-1-oxidanylidene-propan-2-yl]cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R)-2-[(1S)-1-amino-1-carboxy-ethyl]cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H11NO4/c1-7(8,6(11)12)4-2-3(4)5(9)10/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)/t3-,4+,7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KFACHLANPCGTFI-XIVJJUGBSA-N

> <PUBCHEM_XLOGP3_AA>
-3.3

> <PUBCHEM_EXACT_MASS>
173.06880783

> <PUBCHEM_MOLECULAR_FORMULA>
C7H11NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
173.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CC1C(=O)O)(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]([C@@H]1C[C@@H]1C(=O)O)(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
173.06880783

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  5  5
6  13  6
7  10  5

$$$$