6322
  -OEChem-02210610222D

 26 25  0     1  0  0  0  0  0999 V2000
    4.2690    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6322

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQCwY8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADBKAgACAEEgAACQAKQAAAoAAAALAAAAAGAgQAAAAIAAACAABIEAEAAAAAAEAARmAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-5-guanidino-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-guanidino-pentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-5-guanidino-pentanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1/f/h11H,8-9H2

> <PUBCHEM_CACTVS_XLOGP>
-3.878

> <PUBCHEM_OPENEYE_MF>
C6H14N4O2

> <PUBCHEM_OPENEYE_MW>
174.201

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

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

> <PUBCHEM_CACTVS_TPSA>
127.72

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
149262

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000074793

> <PUBCHEM_SUBSTANCE_SYNONYM>
(L)-Arginine
(S)-2-Amino-5-((aminoiminomethyl)amino)pentanoic acid
1-Amino-4-guanidovaleric acid
142-49-4
4-04-00-02648 (Beilstein Handbook Reference)
7004-12-8
74-79-3
AI3-24165
ARGININE, L-
Arginina [INN-Spanish]
Arginine
Arginine (VAN)
Arginine [USAN:INN]
Argininum [INN-Latin]
BRN 1725413
CCRIS 3609
EINECS 200-811-1
HSDB 1429
L-(+)-Arginine
L-Arginine
L-Norvaline, 5-((aminoiminomethyl)amino)-
L-Ornithine, N5-(aminoiminomethyl)-
L-alpha-Amino-delta-guanidinovaleric acid
NSC 206269
Pentanoic acid, 2-amino-5-((aminoiminomethyl)amino)-, (S)-

> <PUBCHEM_GENERIC_REGISTRY_NAME>
142-49-4
7004-12-8
74-79-3

> <PUBCHEM_XREF_EXT_ID>
000074793

> <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=000074793

> <PUBCHEM_CID_ASSOCIATIONS>
6322  1

> <PUBCHEM_BONDANNOTATIONS>
2  1  6

$$$$