60157962
  -OEChem-04252403102D

 49 52  0     1  0  0  0  0  0999 V2000
    6.9728   -0.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    0.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238    0.2727    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.4728   -1.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739    0.5792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8528   -0.2865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3327    1.5451    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5961    2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4728    0.0704    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7316    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -1.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4728   -1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9728   -2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9728   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728   -2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4728   -1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354    0.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575   -0.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    2.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139    3.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    2.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3256    0.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9266    1.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    1.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    1.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -1.9208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119   -1.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    0.4287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -0.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -2.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306   -2.2901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -1.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -1.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1628   -2.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6628   -3.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6628   -0.2587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -3.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -0.2587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4728   -2.2817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0928   -1.6617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4728   -1.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  6  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 33  1  0  0  0  0
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 14 39  1  0  0  0  0
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 15 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
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 20 22  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60157962

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
433

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAYAAAAA8WIAABYAAAACxAAAAHgAQAAAADTzhmAYyyIPABACIAiRCWACCAAAhAgAIiAAIZIkIICLAkZGMIAhmlADIyAew0OIOCAAAAAAAAAAQAAAAAAAAAYAABAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(p-tolyl)carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-methylphenyl)carbamic acid [(2R)-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-7-azatricyclo[7.2.1.0<SUP>2,7</SUP>]dodecan-11-yl] <I>N</I>-(4-methylphenyl)carbamate

> <PUBCHEM_IUPAC_NAME>
[(2R)-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(4-methylphenyl)carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-(4-methylphenyl)carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(p-tolyl)carbamic acid [(2R)-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26N2O2/c1-13-5-7-15(8-6-13)20-19(22)23-18-11-14-10-16(18)17-4-2-3-9-21(17)12-14/h5-8,14,16-18H,2-4,9-12H2,1H3,(H,20,22)/t14?,16?,17-,18?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XTPYGLSOEUERDD-WMWXFNABSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
314.199428076

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NC(=O)OC2CC3CC2C4CCCCN4C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NC(=O)OC2CC3CC2[C@H]4CCCCN4C3

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.199428076

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
9  1  3
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
5  8  3
6  25  6
7  8  3

$$$$