9369
  -OEChem-02210610402D

 30 30  0     1  0  0  0  0  0999 V2000
    3.3090    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.3429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0064    0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    0.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.2908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.6519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475    1.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985    0.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533    0.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    0.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -0.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4461   -0.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917    0.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2121    0.7590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -1.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577   -1.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411   -0.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124    0.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7806   -0.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   -1.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186    1.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
9369

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQCwc8AAAAAAAAAAAAAAAAAAYAEAAAAAAAAAAAABAAAAHgAAgAAIEADBKAgAmC0ElgCSyRb3FQGogAAAfKASsS24gVEBaIIIcCHZQBoMAECUQNAClgIRvCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3-amino-1-oxo-propyl)amino]-3-(3H-imidazol-4-yl)propanoic acid

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/f/h12-13,15H

> <PUBCHEM_CACTVS_XLOGP>
-1.328

> <PUBCHEM_OPENEYE_MF>
C9H14N4O3

> <PUBCHEM_OPENEYE_MW>
226.233

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN

> <PUBCHEM_CACTVS_TPSA>
121.1

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_SUBSTANCE_ID>
152576

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000305840

> <PUBCHEM_SUBSTANCE_SYNONYM>
305-84-0
4-25-00-04381 (Beilstein Handbook Reference)
7683-28-5
BRN 0087671
Carnosine
EINECS 206-169-9
Ignotine
Karnozin
Karnozzn
L-Carnosine
L-HISTIDINE, N-beta-ALANYL-
L-Histidine, beta-alanyl-
N-2-M
NSC 524045
beta-Alanyl-L-histidine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
305-84-0
7683-28-5

> <PUBCHEM_XREF_EXT_ID>
000305840

> <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=000305840

> <PUBCHEM_CID_ASSOCIATIONS>
9369  1

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  6  8
2  11  8
2  12  8
6  11  8
7  13  3

$$$$