49851182
  -OEChem-04262423102D

 66 70  0     0  0  0  0  0  0999 V2000
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    8.0031    1.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5390   -0.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352    4.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4672    5.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2711   -1.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    0.9901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    1.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2027    3.2052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9997    3.2052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 30  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
49851182

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGDAAAAAAABAAAAHgAQAAAADYzhkAYxxoPABACIACRCUACCCAAhIgAIiIAObIiMZiLEsZuWOCju1BPI6CewwMAOAEAAAAAAAAAAgASAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H36N4O2/c29-23(27-24-15-18-12-19(16-24)14-20(13-18)17-24)26-21-2-4-22(5-3-21)30-11-1-8-28-9-6-25-7-10-28/h2-5,18-20,25H,1,6-17H2,(H2,26,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
CANBDBWGVROSBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
412.28382640

> <PUBCHEM_MOLECULAR_FORMULA>
C24H36N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
412.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1)CCCOC2=CC=C(C=C2)NC(=O)NC34CC5CC(C3)CC(C5)C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1)CCCOC2=CC=C(C=C2)NC(=O)NC34CC5CC(C3)CC(C5)C4

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.28382640

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  25  8
22  25  8

$$$$