6438375
  -OEChem-04232410312D

 44 44  0     1  0  0  0  0  0999 V2000
    8.8341   -1.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766    1.9250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5708    1.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124    0.6378    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9150   -0.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5283   -1.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150    0.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3693   -0.0313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4182    0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8556    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7816   -0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751   -0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5772   -1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240   -0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    0.2777    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6197    1.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9590   -0.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7093    0.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9297    0.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    0.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3163    1.7218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4407    1.7677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3208   -0.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1964   -0.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2423    0.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9041    1.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0284    1.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9826    0.9661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3840   -0.9389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1637   -0.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150   -1.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6572   -1.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9890   -0.9036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -0.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -0.9389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506    1.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318   -0.6378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 21  1  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 36  1  0  0  0  0
  6 15  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 16  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6438375

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
377

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQAAAACCjBlwQvmBfJkACoARf3fAAAgC2xEqABUYG4cAiCaBJA2SGUAAAMkALAQCC8EQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-[2-[4-amino-4-oxo-3-(trimethylammonio)butyl]-1H-imidazol-5-yl]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-[2-[4-amino-4-oxo-3-(trimethylammonio)butyl]-1H-imidazol-5-yl]propanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3-[2-[4-amino-4-oxo-3-(trimethylazaniumyl)butyl]-1<I>H</I>-imidazol-5-yl]propanoate

> <PUBCHEM_IUPAC_NAME>
2-amino-3-[2-[4-amino-4-oxo-3-(trimethylazaniumyl)butyl]-1H-imidazol-5-yl]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-[2-[4-azanyl-4-oxidanylidene-3-(trimethylazaniumyl)butyl]-1H-imidazol-5-yl]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-[2-[4-amino-4-keto-3-(trimethylammonio)butyl]-1H-imidazol-5-yl]propionate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
FOOBQHKMWYGHCE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.9

> <PUBCHEM_EXACT_MASS>
297.18008961

> <PUBCHEM_MOLECULAR_FORMULA>
C13H23N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
297.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)C(CCC1=NC=C(N1)CC(C(=O)[O-])N)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)C(CCC1=NC=C(N1)CC(C(=O)[O-])N)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.18008961

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  19  8
5  16  8
5  17  8
7  16  8
7  19  8
20  8  3
9  10  3

$$$$