66384
  -OEChem-04232405522D

 55 57  0     1  0  0  0  0  0999 V2000
    2.5000   -3.7978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.0953    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0468   -2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -3.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    2.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    2.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    3.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    3.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808    4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -2.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -3.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -4.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -1.6703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574   -2.7030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -4.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -4.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -4.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574   -3.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    2.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418    1.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017    2.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    3.7982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    3.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    3.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    3.7982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8187    4.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222    4.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2394    4.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    4.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928    0.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913    1.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -1.5821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -4.0047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.8669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  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 13  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
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66384

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
376

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAASAAAAAwAAAABYAAAAABgAAAHgQAAAAADQDl2AawCYMABAiMAiDSCAADAIAgCBBIiBkIAIgKIBIglQCHAAAkwAG4CAOYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(azepan-1-yl)ethyl 2-cyclohexyl-2-(3-thienyl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyclohexyl-2-(3-thiophenyl)acetic acid 2-(1-azepanyl)ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(azepan-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate

> <PUBCHEM_IUPAC_NAME>
2-(azepan-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(azepan-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-yl-ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclohexyl-2-(3-thienyl)acetic acid 2-(azepan-1-yl)ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
MMNICIJVQJJHHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
349.20755041

> <PUBCHEM_MOLECULAR_FORMULA>
C20H31NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
349.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCN(CC1)CCOC(=O)C(C2CCCCC2)C3=CSC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCN(CC1)CCOC(=O)C(C2CCCCC2)C3=CSC=C3

> <PUBCHEM_CACTVS_TPSA>
57.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.20755041

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  23  8
1  24  8
12  22  8
12  23  8
22  24  8
8  30  3

$$$$