440041
  -OEChem-05302104232D

 34 34  0     1  0  0  0  0  0999 V2000
    5.4428    0.0619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4108   -0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4986   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709   -0.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738    2.9453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    3.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.9890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018   -1.2252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9108   -2.1763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9108   -2.1763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2198   -1.2252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6507   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    1.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    1.6581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1249    2.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5048   -0.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984   -2.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6293   -2.7287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6582   -1.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311   -0.9379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644   -1.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5752   -3.5517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1152   -2.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722    0.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    1.3707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701    1.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2998   -0.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    1.0516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    3.5517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
 10  3  1  6  0  0  0
  3 24  1  0  0  0  0
 11  4  1  6  0  0  0
  4 25  1  0  0  0  0
 12  5  1  1  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  6 34  1  0  0  0  0
  7 17  2  0  0  0  0
 16  8  1  6  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440041

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
266

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACDz1wAeACABABggIAACQCAAAAAAAABAAAIGAAAATEBIgAAACQAAFEAAnAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methylsulfanyl]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxy-2-oxolanyl]methylthio]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-4-[[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-4-[[(2S,3S,4R,5R)-3,4,5-tris(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methylthio]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IQFWYNFDWRYSRA-OEQWSMLSSA-N

> <PUBCHEM_XLOGP3_AA>
-4.4

> <PUBCHEM_EXACT_MASS>
267.07765844

> <PUBCHEM_MOLECULAR_FORMULA>
C9H17NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
267.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CSCC1C(C(C(O1)O)O)O)C(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CSC[C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.07765844

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
10  3  6
11  4  6
12  5  5
16  8  6
9  13  5

$$$$
