12000797
  -OEChem-05102416452D

 52 55  0     0  0  0  0  0  0999 V2000
    5.4050   -0.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8691    2.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.5699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    0.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    2.4301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -3.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    0.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    2.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031    2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031    3.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -3.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -2.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -4.0586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198   -2.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -1.4701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -1.4701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -2.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -1.8920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -2.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -3.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -3.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -4.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -4.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -3.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -4.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -0.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    1.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    0.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    0.4552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696    0.4552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945    2.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492    0.8475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477    1.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696    3.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    3.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6231    3.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031    4.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831    3.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  2  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 39  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 40  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  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
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  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 25  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 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12000797

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGCAAAAAAAAAAAAHgAQAAAADajBgAQDAAPAAAAIAAEQEAAAAAAAAAAAAIAIAACAAAIAwAAEAAAIFgKAAAEQgMAOAAAAAAAAAAAAAASAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1-acetyl-4-piperidyl)-3-(1-adamantyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1-acetyl-4-piperidinyl)-3-(1-adamantyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)urea

> <PUBCHEM_IUPAC_NAME>
1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1-adamantyl)-3-(1-ethanoylpiperidin-4-yl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1-acetyl-4-piperidyl)-3-(1-adamantyl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
HUDQLWBKJOMXSZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
319.22597718

> <PUBCHEM_MOLECULAR_FORMULA>
C18H29N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
319.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CCC(CC1)NC(=O)NC23CC4CC(C2)CC(C4)C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCC(CC1)NC(=O)NC23CC4CC(C2)CC(C4)C3

> <PUBCHEM_CACTVS_TPSA>
61.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.22597718

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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

$$$$