49851483
  -OEChem-05102421162D

 74 78  0     0  0  0  0  0  0999 V2000
    5.4050   -3.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -0.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8691    7.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -3.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -2.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352    3.6801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7351    5.6801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -4.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -6.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -6.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -6.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -5.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -5.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -5.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -6.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -7.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711   -2.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711   -0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6012    4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8691    4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6012    5.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8691    5.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352    2.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8691    2.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8691    1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031    0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7351    6.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6012    7.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6383   -5.1420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -5.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -7.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -7.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -7.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5188   -6.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -7.3401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -3.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -2.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681   -0.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711   -2.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    0.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740   -2.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8132    3.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2118    4.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2585    4.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6571    3.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2117    5.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8132    5.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6571    5.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2585    5.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9472    2.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3457    2.7878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6571    2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2586    2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812    0.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4797    1.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910    1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925    0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112    6.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    7.4901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2912    7.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 24  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  2  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 50  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 51  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 29  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 33  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 37  1  0  0  0  0
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 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  2  0  0  0  0
 21 53  1  0  0  0  0
 22 24  2  0  0  0  0
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 23 24  1  0  0  0  0
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 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
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 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
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 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 31  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 32  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 34  1  0  0  0  0
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 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49851483

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGDAAAAAAABAAAAHgAQAAAADYzhkAYzxoPABACIACVSUACCCAAhIgAIiAAObIiMZiLEsZuWOCjs1hPI6CewwMAOAEAAAAAAAAAAgASAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-3-(1-adamantyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[4-(4-acetyl-1-piperazinyl)butoxy]phenyl]-3-(1-adamantyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-3-(1-adamantyl)urea

> <PUBCHEM_IUPAC_NAME>
1-[4-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-3-(1-adamantyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1-adamantyl)-3-[4-[4-(4-ethanoylpiperazin-1-yl)butoxy]phenyl]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[4-(4-acetylpiperazino)butoxy]phenyl]-3-(1-adamantyl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H40N4O3/c1-20(32)31-11-9-30(10-12-31)8-2-3-13-34-25-6-4-24(5-7-25)28-26(33)29-27-17-21-14-22(18-27)16-23(15-21)19-27/h4-7,21-23H,2-3,8-19H2,1H3,(H2,28,29,33)

> <PUBCHEM_IUPAC_INCHIKEY>
VDQRJGIQZYNMBA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
468.31004115

> <PUBCHEM_MOLECULAR_FORMULA>
C27H40N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
468.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CCN(CC1)CCCCOC2=CC=C(C=C2)NC(=O)NC34CC5CC(C3)CC(C5)C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCN(CC1)CCCCOC2=CC=C(C=C2)NC(=O)NC34CC5CC(C3)CC(C5)C4

> <PUBCHEM_CACTVS_TPSA>
73.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.31004115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$