49851383
  -OEChem-05072402582D

 71 75  0     0  0  0  0  0  0999 V2000
    5.4050   -0.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    0.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3332    2.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    1.4301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352    0.4301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4672    1.4301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -2.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -1.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -1.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -1.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -3.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    3.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6012   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8692   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4672    0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6012    1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031    0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3332    1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1993    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -2.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -3.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -2.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198   -1.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -0.9701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -1.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -2.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -0.9701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -1.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -3.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -3.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -3.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -3.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -2.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -3.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361    0.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    1.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    3.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740    1.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    4.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2027   -0.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9997   -0.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5231    2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1246    1.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4706   -0.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2677   -0.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6793   -0.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0778    0.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9997    2.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2027    2.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4016    0.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046    0.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386   -0.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5356   -0.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740    3.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8893    0.8932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7362    1.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5093    1.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 20  1  0  0  0  0
  2 29  1  0  0  0  0
  3 32  2  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 49  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 50  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 32  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 34  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 35  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 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 31  1  0  0  0  0
 22 52  1  0  0  0  0
 23 31  2  0  0  0  0
 23 53  1  0  0  0  0
 24 27  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 30  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 68  1  0  0  0  0
 32 33  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49851383

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGDAAAAAAABAAAAHgAQAAAADYzhkAYzxoPABACIACVSUACCCAAhIgAIiAAPbIiOZiLEsZuXOCju1hPY6CeQwMAOAAAAAAAAEAAAAASAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-3-(1-adamantyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[3-(4-acetyl-1-piperazinyl)propoxy]phenyl]-3-(1-adamantyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-3-(1-adamantyl)urea

> <PUBCHEM_IUPAC_NAME>
1-[2-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-3-(1-adamantyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1-adamantyl)-3-[2-[3-(4-ethanoylpiperazin-1-yl)propoxy]phenyl]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-[3-(4-acetylpiperazino)propoxy]phenyl]-3-(1-adamantyl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H38N4O3/c1-19(31)30-10-8-29(9-11-30)7-4-12-33-24-6-3-2-5-23(24)27-25(32)28-26-16-20-13-21(17-26)15-22(14-20)18-26/h2-3,5-6,20-22H,4,7-18H2,1H3,(H2,27,28,32)

> <PUBCHEM_IUPAC_INCHIKEY>
NBVXMBZMOONKHL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
454.29439109

> <PUBCHEM_MOLECULAR_FORMULA>
C26H38N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
454.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CCN(CC1)CCCOC2=CC=CC=C2NC(=O)NC34CC5CC(C3)CC(C5)C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCN(CC1)CCCOC2=CC=CC=C2NC(=O)NC34CC5CC(C3)CC(C5)C4

> <PUBCHEM_CACTVS_TPSA>
73.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.29439109

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  31  8
23  31  8

$$$$