1383884
  -OEChem-05072423292D

 47 49  0     0  0  0  0  0  0999 V2000
    3.7320    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    4.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    5.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    5.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    4.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    5.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    5.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 25  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 37  1  0  0  0  0
  5 25  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1383884

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABQAAAHgAQAAAADCzBmAQwDoLABACIAiFSGACCCAAkIAAIiIEODMkMJjKEtRuMMyBk1hEIqYeYyPCOgAADAAAAAAAAAAYAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-(3-carbamoylphenyl)phenyl] N-cyclohexylcarbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexylcarbamic acid [3-(3-carbamoylphenyl)phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-(3-carbamoylphenyl)phenyl] <I>N</I>-cyclohexylcarbamate

> <PUBCHEM_IUPAC_NAME>
[3-(3-carbamoylphenyl)phenyl] N-cyclohexylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-(3-aminocarbonylphenyl)phenyl] N-cyclohexylcarbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclohexylcarbamic acid [3-(3-carbamoylphenyl)phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
ROFVXGGUISEHAM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
338.16304257

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC(=O)OC2=CC=CC(=C2)C3=CC(=CC=C3)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC(=O)OC2=CC=CC(=C2)C3=CC(=CC=C3)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
81.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.16304257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
13  15  8
13  17  8
14  15  8
14  18  8
16  20  8
16  21  8
17  19  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$