17014752
  -OEChem-04252403332D

 56 60  0     1  0  0  0  0  0999 V2000
    4.5960    2.9985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -0.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -0.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -0.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    0.9107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -3.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -2.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -3.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    1.4107    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4050    2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711   -0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -3.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -2.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -4.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198   -2.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -1.4895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -1.4895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -2.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -1.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -2.6070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -3.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -3.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -4.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -4.2791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -3.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -4.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -0.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    1.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5356    1.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386    1.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    0.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590   -0.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6137    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2152    1.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386   -1.0642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5356   -1.0642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8037    2.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695    4.4511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406    4.4511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 26  1  0  0  0  0
  2 16  2  0  0  0  0
  3 22  1  0  0  0  0
  3 23  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 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 18  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
 19 24  2  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17014752

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAA8YMGCAAAAAAABgAAAHgQQAAAADyjl0AawAYPABAiMACFSEACDAIAgCBBIiJkIBIgKYDKgkRGXAAhglgC4iAcYiMCPAAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-morpholino-2-(2-thienyl)ethyl]adamantane-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(4-morpholinyl)-2-thiophen-2-ylethyl]-1-adamantanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-morpholin-4-yl-2-thiophen-2-ylethyl)adamantane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)adamantane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-morpholin-4-yl-2-thiophen-2-yl-ethyl)adamantane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-morpholino-2-(2-thienyl)ethyl]adamantane-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30N2O2S/c24-20(21-11-15-8-16(12-21)10-17(9-15)13-21)22-14-18(19-2-1-7-26-19)23-3-5-25-6-4-23/h1-2,7,15-18H,3-6,8-14H2,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
NYCPTIIIIXDXPX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
374.20279938

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
374.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C(CNC(=O)C23CC4CC(C2)CC(C4)C3)C5=CC=CS5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C(CNC(=O)C23CC4CC(C2)CC(C4)C3)C5=CC=CS5

> <PUBCHEM_CACTVS_TPSA>
69.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.20279938

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  19  8
1  26  8
18  17  3
19  24  8
24  25  8
25  26  8

$$$$