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>
152592

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000306605

> <PUBCHEM_SUBSTANCE_SYNONYM>
(4-Aminobutyl)guanidine
1,4-Butanediamine, N-(aminoiminomethyl)-
1-(4-Aminobutyl)guanidine
1-Amino-4-guanidobutane
306-60-5
AGMATINE
Argmatine
EINECS 206-187-7
Guanidine, (4-aminobutyl)- (8CI)(9CI)
N-4-Aminobutylguanidine
NSC 56332

> <PUBCHEM_GENERIC_REGISTRY_NAME>
306-60-5

> <PUBCHEM_XREF_EXT_ID>
000306605

> <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=000306605

> <PUBCHEM_CID_ASSOCIATIONS>
199  1

$$$$