13017
  -OEChem-08130916302D

 22 22  0     0  0  0  0  0  0999 V2000
    3.7321    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
13017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
86.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHgAQAAAACCjBAAYAAALAAAAIAAAAkAAAAAAAAAAAAIAIAAAAAAIAgAAEAAAAFgAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclohexylformamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexylformamide

> <PUBCHEM_IUPAC_NAME>
N-cyclohexylformamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclohexylmethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclohexylformamide

> <PUBCHEM_NIST_INCHI>
InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)

> <PUBCHEM_NIST_INCHIKEY>
SWGXDLRCJNEEGZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
127.099714

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13NO

> <PUBCHEM_MOLECULAR_WEIGHT>
127.18422

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC=O

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
127.099714

> <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>
26707997

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
5797.14

> <PUBCHEM_MMDB_MOLECULE_NAME>
CXF

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 1LDY
Horse Liver Alcohol Dehydrogenase Complexed To Nadh And Cyclohexyl Formamide (Cxf)
Dehydrogenase
Horse Liver Alcohol Dehydrogenase Complexed To Nadh And Cyclohexyl Formamide (Cxf) Dehydrogenase, Alcohol, Nicotinamide Coenzyme, Formamides Mol_id: 1; Molecule: Alcohol Dehydrogenase; Chain: A, B, C, D; Synonym: Adh; Ec: 1.1.1.1

> <PUBCHEM_SUBSTANCE_SYNONYM>
CXF

> <PUBCHEM_XREF_EXT_ID>
5797.14

> <PUBCHEM_NCBI_MMDB_ID>
5797

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/MMDB/mmdb.shtml

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=5797

> <PUBCHEM_CID_ASSOCIATIONS>
13017  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$