49851277
  -OEChem-05112405112D

 69 73  0     0  0  0  0  0  0999 V2000
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    8.0031    0.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -3.3799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -1.8799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352    4.1201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7351    6.1201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -6.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -6.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2711    0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371   -1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371   -0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6012    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8691    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8478   -6.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1361   -3.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -1.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711   -2.4999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    0.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740   -1.6899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8132    4.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2118    4.7278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2585    4.7278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6571    4.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9472    2.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3457    3.2278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2117    5.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8132    6.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6571    6.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2585    5.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6571    3.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2586    2.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7351    6.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812    1.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4797    1.7278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910    1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925    1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 23  1  0  0  0  0
  2 31  1  0  0  0  0
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  3 17  1  0  0  0  0
  3 47  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 48  1  0  0  0  0
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  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
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 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 19  2  0  0  0  0
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 19 21  1  0  0  0  0
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 25 55  1  0  0  0  0
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 26 29  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 30  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 68  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
49851277

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
557

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGDAAAAAAABAAAAHgAQAAAADYzhkAYxxoPABACIACRCUACCCAAhIgAIiIAObIiMZiLEsZuWOCjs1BPI6CewwMAOAEAAAAAAAAAAgASAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1-adamantyl)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]urea

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1-adamantyl)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]urea

> <PUBCHEM_IUPAC_NAME>
1-(1-adamantyl)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1-adamantyl)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]urea

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H38N4O2/c30-24(28-25-16-19-13-20(17-25)15-21(14-19)18-25)27-22-3-5-23(6-4-22)31-12-2-1-9-29-10-7-26-8-11-29/h3-6,19-21,26H,1-2,7-18H2,(H2,27,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
IYQNEESZSOXDHM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
426.29947647

> <PUBCHEM_MOLECULAR_FORMULA>
C25H38N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
426.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1)CCCCOC2=CC=C(C=C2)NC(=O)NC34CC5CC(C3)CC(C5)C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1)CCCCOC2=CC=C(C=C2)NC(=O)NC34CC5CC(C3)CC(C5)C4

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.29947647

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8

$$$$