70945882
  -OEChem-05102419152D

 27 27  0     1  0  0  0  0  0999 V2000
    4.3660    0.4515    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -1.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    0.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -1.2806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    0.4515    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8660   -0.4145    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8660    1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660   -0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265    0.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    0.2349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.9252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486    1.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    1.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -0.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    1.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    1.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291    1.6275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -1.8175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460   -1.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9860   -1.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70945882

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADSjFwASCCABAAggIAACQCAAAAAAAABAAAIGAAAACABAgAAAAQAAEEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-(cyclopropylmethylsulfanyl)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-(cyclopropylmethylthio)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3-(cyclopropylmethylsulfanyl)butanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-3-(cyclopropylmethylsulfanyl)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-(cyclopropylmethylsulfanyl)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-(cyclopropylmethylthio)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H15NO2S/c1-5(7(9)8(10)11)12-4-6-2-3-6/h5-7H,2-4,9H2,1H3,(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
WTWPCSNCFFDTFQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
189.08234989

> <PUBCHEM_MOLECULAR_FORMULA>
C8H15NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
189.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C(=O)O)N)SCC1CC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(C(=O)O)N)SCC1CC1

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.08234989

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10  4  3
9  11  3

$$$$