199
  -OEChem-02210610182D

 23 22  0     0  0  0  0  0  0999 V2000
    2.5369   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
199

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQCAY8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAAEADBAAgAAAEEAAAAQAIAAAAgAAAAJAAAAAEAgAAAAAAAAACAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-aminobutyl)guanidine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-aminobutyl)guanidine

> <PUBCHEM_IUPAC_NAME>
2-(4-aminobutyl)guanidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-aminobutyl)guanidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-aminobutyl)guanidine

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/f/h7-8H2

> <PUBCHEM_CACTVS_XLOGP>
-1.086

> <PUBCHEM_OPENEYE_MF>
C5H14N4

> <PUBCHEM_OPENEYE_MW>
130.192

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCN=C(N)N)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCN=C(N)N)CN

> <PUBCHEM_CACTVS_TPSA>
90.42

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3479

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00179

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.3.1.64
Is a reactant or product of enzyme EC 2.7.3.10
Is a reactant or product of enzyme EC 3.5.1.40
Is a reactant or product of enzyme EC 3.5.3.11
Is a reactant or product of enzyme EC 3.5.3.12
Is a reactant or product of enzyme EC 3.5.3.20
Is a reactant or product of enzyme EC 4.1.1.19

> <PUBCHEM_SUBSTANCE_SYNONYM>
(4-Aminobutyl) guanidine
306-60-5
Agmatine
C00179

> <PUBCHEM_GENERIC_REGISTRY_NAME>
306-60-5

> <PUBCHEM_XREF_EXT_ID>
C00179

> <PUBCHEM_GENBANK_PROTEIN_ID>
21730196
21730197
21730198
21730199
21730200
21730201
21730202
21730203
21730204
29726500
29726501
29726502
29726503
29726504
29726505
29726506
29726507
29726508
29726509
29726510
29726511
29726530
29726531
29726532
29726533
29726534
29726535
29726536
29726537
29726538
29726539
29726540
29726541
29726542
29726543
29726544
29726545
29726546
29726547
52696125
52696126
55670708
55670709
55670710
55670711
55670712
55670713
55670714
55670715
55670716
55670717
55670718
55670719
55670720
55670721
55670722
55670723
55670724
55670725

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00179

> <PUBCHEM_CID_ASSOCIATIONS>
199  1

$$$$