173576
  -OEChem-05052409062D

 45 46  0     0  0  0  0  0  0999 V2000
    2.6200    2.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    0.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7540   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7540   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3520   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2181   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3520    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2181    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5419   -0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434   -1.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0966   -1.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6981   -0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434   -2.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5419   -2.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6981   -2.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0966   -2.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2215   -3.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0185   -3.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374   -0.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -0.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026    1.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    1.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3520   -1.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491    1.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7550   -0.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3520    1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7550    1.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    2.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    2.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 45  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
173576

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
291

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgAQCAAADIjBmAQwCILAAgCIAiDSCACCAAAgAAAIiIEIBIgIIDKAkRGEYAhkkACIiAeYkcIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(1-phenylcyclohexyl)amino]pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(1-phenylcyclohexyl)amino]pentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(1-phenylcyclohexyl)amino]pentanoic acid

> <PUBCHEM_IUPAC_NAME>
5-[(1-phenylcyclohexyl)amino]pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(1-phenylcyclohexyl)amino]pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(1-phenylcyclohexyl)amino]valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H25NO2/c19-16(20)11-5-8-14-18-17(12-6-2-7-13-17)15-9-3-1-4-10-15/h1,3-4,9-10,18H,2,5-8,11-14H2,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
RZGZMLICFFEUIQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
275.188529040

> <PUBCHEM_MOLECULAR_FORMULA>
C17H25NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
275.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)(C2=CC=CC=C2)NCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)(C2=CC=CC=C2)NCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.188529040

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
13  16  8
14  17  8
16  18  8
17  18  8

$$$$