3518
  -OEChem-04272401232D

 36 36  0     0  0  0  0  0  0999 V2000
    3.8210    1.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   -1.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -3.1403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -2.0859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    1.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281    1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2037    0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -2.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841    0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    0.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    1.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    1.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270    2.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    3.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    3.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    2.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580    3.9422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    4.2311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    4.2311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841    3.9422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226   -0.1630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    0.6273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -0.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   -0.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -3.6322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663   -3.2213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -1.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  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
M  END
> <PUBCHEM_COMPOUND_CID>
3518

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
167

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAHAAQAAAACADBAAQBAANAAAAgAAAAJAAAAAEAAAAAAAAIAAAAQAIAgAAUAAAAAACAAAEQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(azocan-1-yl)ethyl]guanidine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(1-azocanyl)ethyl]guanidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(azocan-1-yl)ethyl]guanidine

> <PUBCHEM_IUPAC_NAME>
2-[2-(azocan-1-yl)ethyl]guanidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(azocan-1-yl)ethyl]guanidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(azocan-1-yl)ethyl]guanidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
ACGDKVXYNVEAGU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
198.18444672

> <PUBCHEM_MOLECULAR_FORMULA>
C10H22N4

> <PUBCHEM_MOLECULAR_WEIGHT>
198.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCN(CCC1)CCN=C(N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCN(CCC1)CCN=C(N)N

> <PUBCHEM_CACTVS_TPSA>
67.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.18444672

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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

$$$$