72076
  -OEChem-04252417162D

 51 53  0     0  0  0  0  0  0999 V2000
    6.2923    2.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512    1.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9865    2.9508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491    1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2433    2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9375    2.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6807    3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6317    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0965    1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8396    2.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735    2.9295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171    3.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    2.1017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    1.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129    4.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832    4.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    3.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    2.9295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581    1.3741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    1.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8576    3.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6847    1.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0925    3.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2254    0.7482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4293    1.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 40  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  2  0  0  0  0
 20 44  1  0  0  0  0
 21 25  2  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 27  2  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72076

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
441

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAAABQAAAHgAQAAAADgihkAIwyILABACIACRCWACCAAAhAgAIiAAAZIkIICLAkZGMIAhllABIyAeQQAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-(phenylcarbamoyloxymethyl)cyclopentyl]methyl N-phenylcarbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-phenylcarbamic acid [1-[[anilino(oxo)methoxy]methyl]cyclopentyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-(phenylcarbamoyloxymethyl)cyclopentyl]methyl <I>N</I>-phenylcarbamate

> <PUBCHEM_IUPAC_NAME>
[1-(phenylcarbamoyloxymethyl)cyclopentyl]methyl N-phenylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-(phenylcarbamoyloxymethyl)cyclopentyl]methyl N-phenylcarbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-phenylcarbamic acid [1-(phenylcarbamoyloxymethyl)cyclopentyl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O4/c24-19(22-17-9-3-1-4-10-17)26-15-21(13-7-8-14-21)16-27-20(25)23-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,22,24)(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
IRZVVDMCEZNNCW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
368.17360725

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
368.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)(COC(=O)NC2=CC=CC=C2)COC(=O)NC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)(COC(=O)NC2=CC=CC=C2)COC(=O)NC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.17360725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
16  18  8
16  20  8
17  19  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  26  8
25  27  8

$$$$