5862
  -OEChem-02210610482D

 14 13  0     1  0  0  0  0  0999 V2000
    2.5369    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5862

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwQoAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEATFKAgACIAEwAQCQACQAAAIAAAACAAAAACAgQAAAAIAAAAAAAAAAEAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-mercapto-propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-3-sulfanyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-3-mercapto-propanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H

> <PUBCHEM_CACTVS_XLOGP>
-2.988

> <PUBCHEM_OPENEYE_MF>
C3H7NO2S

> <PUBCHEM_OPENEYE_MW>
121.159

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)S

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

> <PUBCHEM_CACTVS_TPSA>
63.32

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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_SUBSTANCE_ID>
148667

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000052904

> <PUBCHEM_SUBSTANCE_SYNONYM>
(R)-2-Amino-3-mercaptopropanoic acid
(R)-2-Amino-3-mercaptopropionic acid
(R)-Cysteine
2-Amino-3-mercaptopropanoic acid, (R)-
2-Amino-3-mercaptopropionic acid
4371-52-2
52-90-4
7048-04-6
AI3-26559
CCRIS 912
Cisteina [INN-Spanish]
Cisteina [Spanish]
Cisteinum [Latin]
Cystein
Cysteine
Cysteine, L-
Cysteinum [INN-Latin]
EINECS 200-158-2
FEMA No. 3263
HSDB 2109
Half cystine
Half-cystine
L-(+)-Cysteine
L-2-Amino-3-mercaptopropanoic acid
L-Alanine, 3-mercapto-
L-CYSTEINE
NSC-8746
Propanoic acid, 2-amino-3-mercapto-, (R)-
Thioserine
alpha-Amino-beta-mercaptopropanoic acid, L-
alpha-Amino-beta-mercaptopropionic acid, L-
alpha-Amino-beta-thiolpropionic acid
alpha-Amino-beta-thiolpropionic acid, L-
beta-Mercaptoalanine
beta-Mercaptoalanine, L-

> <PUBCHEM_GENERIC_REGISTRY_NAME>
4371-52-2
52-90-4
7048-04-6

> <PUBCHEM_XREF_EXT_ID>
000052904

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000052904

> <PUBCHEM_CID_ASSOCIATIONS>
5862  1

> <PUBCHEM_BONDANNOTATIONS>
2  1  6

$$$$