46897933
  -OEChem-05102412302D

 58 61  0     1  0  0  0  0  0999 V2000
    9.0849    4.2202    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0773    7.4853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    4.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4844    4.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    4.3975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523    5.3975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    1.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    1.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    3.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    5.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    5.8975    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8863    6.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183    5.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523    4.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4844    5.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184    3.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953    7.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863    8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863    8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829    1.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    0.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    1.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010    2.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    2.9973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    2.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    2.9973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    2.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    0.2077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    0.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    0.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    0.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    4.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    5.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    5.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    5.2775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169    6.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198    6.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417    4.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403    3.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950    5.2899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6964    5.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198    3.4226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169    3.4226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2850    7.2937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7507    8.9379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218    8.9379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0849    4.2202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 58  1  0  0  0  0
  2 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 17  2  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 43  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  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 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 25  2  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46897933

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAASAAAAA8YMGCAAAAAAABgAAAHgQQAAAADyjl0AawAYPABAiMACFSEACDAIAgCBBIiJkIBIgKYDKgkRGXAAhglgC4iAcYiMCPAAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30N2O2S.ClH/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);1H

> <PUBCHEM_IUPAC_INCHIKEY>
COSZXDCWDWZHQT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
410.1794771

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31ClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
411.0

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

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

> <PUBCHEM_CACTVS_TPSA>
69.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.1794771

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  18  3
2  20  8
2  27  8
20  25  8
25  26  8
26  27  8

$$$$