199
  -OEChem-05302104112D

 23 22  0     0  0  0  0  0  0999 V2000
    4.2690    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
199

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
85

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQBAAJAAAAgAAAAJAAAAAEAAAAAAIAAAAAAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
QYPPJABKJHAVHS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
130.121846464

> <PUBCHEM_MOLECULAR_FORMULA>
C5H14N4

> <PUBCHEM_MOLECULAR_WEIGHT>
130.19

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

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

> <PUBCHEM_CACTVS_TPSA>
90.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.121846464

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
