6274
  -OEChem-02210611212D

 20 20  0     1  0  0  0  0  0999 V2000
    3.3090    0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.0874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2633   -0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043    1.0656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -1.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -1.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577   -0.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226    0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    1.4805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    1.2572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.4805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6274

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwY8AAAAAAAAAAAAAAAAAAYAEAAAAAAAAAAAABAAAAHgAAgAAIEADBKAgAmC0ElgCSyRb3FAGogAAAbKASsS24gVEBaIIIcAHZQBIMAECUQEACkAIRvCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1/f/h9-10H

> <PUBCHEM_CACTVS_XLOGP>
-3.461

> <PUBCHEM_OPENEYE_MF>
C6H9N3O2

> <PUBCHEM_OPENEYE_MW>
155.155

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(NC=N1)CC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(NC=N1)C[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
92

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
149204

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000071001

> <PUBCHEM_SUBSTANCE_SYNONYM>
(L)-Histidine
(S)-2-Amino-3-(4-imidazolyl)propionsaeure
(S)-4-(2-Amino-2-carboxyethyl)imidazole
(S)-alpha-Amino-1H-imidazole-4-propanoic acid
150-35-6
155304-24-8
1H-Imidazole-4-alanine, (S)-
1H-Imidazole-4-propanoic acid, alpha-amino-, (S)-
35479-49-3
35558-59-9
4-(2-Amino-2-carboxyethyl)imidazole
45955-20-2
54166-13-1
7006-35-1
71-00-1
AI3-26558
Anti-rheuma
EINECS 200-745-3
FEMA No. 3694
Glyoxaline-5-alanine
HIS
HISTIDINE, L-
HSDB 1810
Histidina [INN-Spanish]
Histidine
Histidine (VAN)
Histidine [USAN:INN]
Histidinum [INN-Latin]
Istidina
L-Alanine, 3-(1H-imidazol-4-yl)-
L-Histidine
L-beta-(4-Imidazolyl)-alpha-alanin
L-beta-(4-Imidazolyl)alanin
NSC 137773
S-Histidine
alpha-Amino-1H-imidazole-4-propionic acid, (S)-
alpha-Amino-4(or 5)-imidazolepropionic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
150-35-6
155304-24-8
35479-49-3
35558-59-9
45955-20-2
54166-13-1
7006-35-1
71-00-1

> <PUBCHEM_XREF_EXT_ID>
000071001

> <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=000071001

> <PUBCHEM_CID_ASSOCIATIONS>
6274  1

> <PUBCHEM_BONDANNOTATIONS>
1  4  8
1  9  8
2  8  8
2  9  8
4  8  8
5  7  6

$$$$