20317
  -OEChem-02210610232D

 45 43  0     1  0  0  0  0  0999 V2000
    2.2690    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   11.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   12.2400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5675   10.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   12.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   12.7400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    9.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   13.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   12.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    2.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    2.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   10.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   11.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   11.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   11.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   10.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   12.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   13.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   12.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
20317

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQC4c+AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADBKAgACAEEgAACQAKQAAAoAAAALAAAAAGAgQAAAAIAAACAABIEAEAAAAAAEAA3vAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-5-guanidino-pentanoic acid; 2-aminopentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-5-guanidino-pentanoic acid; 2-aminopentanedioic acid

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-amino-5-(diaminomethylideneamino)pentanoic acid; 2-aminopentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoglutaric acid; 2-amino-5-guanidino-pentanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H14N4O2.C5H9NO4/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/f/h11H,8-9H2;7,9H

> <PUBCHEM_CACTVS_XLOGP>
-7.264

> <PUBCHEM_OPENEYE_MF>
C11H23N5O6

> <PUBCHEM_OPENEYE_MW>
321.33

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(C(=O)O)N)CN=C(N)N.C(CC(=O)O)C(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
228.34

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
163138

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
004320303

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-ARGININE GLUTAMATE
3054-36-2
4320-30-3
91250-27-0
94601-78-2
Argimate
Arginine glutamate
Arginine glutamate [USAN:BAN:JAN]
Arginine, glutamate, L-
Arginylglutamate
EINECS 224-350-0
Ginamate
Glutamic acid, L-, compd. with L-arginine (1:1) (8CI)
Glutargin
Glutepar
L-Arginine L-glutamate
L-Arginine L-glutamate (1:1)
L-Glutamic acid, compd. with L-arginine (1:1)
L-Glutamic acid, cpd with L-arginine (1:1)
Modumate
NCI-C02120
NSC 122009

> <PUBCHEM_GENERIC_REGISTRY_NAME>
3054-36-2
4320-30-3
91250-27-0
94601-78-2

> <PUBCHEM_XREF_EXT_ID>
004320303

> <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=004320303

> <PUBCHEM_CID_ASSOCIATIONS>
20317  1
611  2
232  2

> <PUBCHEM_BONDANNOTATIONS>
14  17  3
4  7  3

$$$$