70679742
  -OEChem-04262403002D

 61 63  0     1  0  0  0  0  0999 V2000
    8.7862   -0.4217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389    0.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810   -3.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    2.7588    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4990   -1.5807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    3.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    4.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    4.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    3.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    4.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388    4.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388    3.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4479    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8080   -0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1681   -2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -3.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1463   -2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282   -4.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8154   -2.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064   -3.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -4.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826    4.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    5.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    2.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826    2.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400    4.9432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508    4.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    3.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    5.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    4.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    2.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    2.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6554    4.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678    4.6743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678    2.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6554    3.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    2.0988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971    1.3192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    3.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    2.9572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    4.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    5.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9953    0.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296    1.5532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8925   -1.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3379   -1.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366   -4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4219   -2.7301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9212   -4.2708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823   -4.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804   -5.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616   -4.6254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 54  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  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
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 55  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  2  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70679742

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
465

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABAAAAHgQQAAAADYzhkAYyxoPABACEACRCQACCCAAhIgkIiAAPbIkOJiLEsZuNMChk0BHY6AeQwMAOAAAAAAAAEACQAAAAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O-[2-(8-propyl-1-azaspiro[4.5]decan-1-yl)ethyl] N-(2-methoxyphenyl)carbamothioate

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-methoxyphenyl)carbamothioic acid O-[2-(8-propyl-1-azaspiro[4.5]decan-1-yl)ethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>O</I>-[2-(8-propyl-1-azaspiro[4.5]decan-1-yl)ethyl] <I>N</I>-(2-methoxyphenyl)carbamothioate

> <PUBCHEM_IUPAC_NAME>
O-[2-(8-propyl-1-azaspiro[4.5]decan-1-yl)ethyl] N-(2-methoxyphenyl)carbamothioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O-[2-(8-propyl-1-azaspiro[4.5]decan-1-yl)ethyl] N-(2-methoxyphenyl)carbamothioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-methoxyphenyl)thiocarbamic acid O-[2-(8-propyl-1-azaspiro[4.5]decan-1-yl)ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H34N2O2S/c1-3-7-18-10-13-22(14-11-18)12-6-15-24(22)16-17-26-21(27)23-19-8-4-5-9-20(19)25-2/h4-5,8-9,18H,3,6-7,10-17H2,1-2H3,(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
AVHSSPUSRVHUCJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
390.23409951

> <PUBCHEM_MOLECULAR_FORMULA>
C22H34N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
390.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1CCC2(CCCN2CCOC(=S)NC3=CC=CC=C3OC)CC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1CCC2(CCCN2CCOC(=S)NC3=CC=CC=C3OC)CC1

> <PUBCHEM_CACTVS_TPSA>
65.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.23409951

> <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>
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$