1045
  -OEChem-02210611482D

 18 17  0     0  0  0  0  0  0999 V2000
    2.5369   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1045

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAY8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAAEADBAAgAAAAEAAAAQAAAAAAAAAAAAAAAAAAAgAAAAAAAAACAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
butane-1,4-diamine

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H12N2/c5-3-1-2-4-6/h1-6H2

> <PUBCHEM_CACTVS_XLOGP>
-0.584

> <PUBCHEM_OPENEYE_MF>
C4H12N2

> <PUBCHEM_OPENEYE_MW>
88.1516

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCN)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCN)CN

> <PUBCHEM_CACTVS_TPSA>
52.04

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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_SUBSTANCE_ID>
151181

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000110601

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,4-BUTANEDIAMINE
1,4-Butylenediamine
1,4-Diaminobutane
1,4-Tetramethylenediamine
110-60-1
4-04-00-01283 (Beilstein Handbook Reference)
AI3-25444
BRN 0605282
Butylenediamine
CCRIS 6751
EINECS 203-782-3
NSC 60545
Putrescin
Putrescine
Tetramethyldiamine
Tetramethylenediamine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
110-60-1

> <PUBCHEM_XREF_EXT_ID>
000110601

> <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=000110601

> <PUBCHEM_CID_ASSOCIATIONS>
1045  1

$$$$