197024
  -OEChem-04262406502D

 44 42  0     0  0  0  0  0  0999 V2000
    6.5991    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    6.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    6.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    4.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    4.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    4.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    4.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    6.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    6.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    4.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    4.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 43  1  0  0  0  0
  2 18  1  0  0  0  0
  2 44  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 11  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 12  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  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 12  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 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
197024

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
145

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADBgAQACABAAgAIAACQCAAAAAAAAAAAAIEAAAAAABIAgAAAQAAEEAAAAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
adipic acid;hexane-1,6-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
hexane-1,6-diamine;hexanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
hexane-1,6-diamine;hexanedioic acid

> <PUBCHEM_IUPAC_NAME>
hexane-1,6-diamine;hexanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexane-1,6-diamine;hexanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
adipic acid;6-aminohexylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H16N2.C6H10O4/c7-5-3-1-2-4-6-8;7-5(8)3-1-2-4-6(9)10/h1-8H2;1-4H2,(H,7,8)(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
UFFRSDWQMJYQNE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
262.18925731

> <PUBCHEM_MOLECULAR_FORMULA>
C12H26N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
262.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCCN)CCN.C(CCC(=O)O)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCCN)CCN.C(CCC(=O)O)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.18925731

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$