49851385
  -OEChem-05032417392D

 71 75  0     0  0  0  0  0  0999 V2000
    5.4050   -2.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031    0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1992    4.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -2.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -1.3199    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
   11.4672    4.6801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -3.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -5.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -5.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -5.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -4.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -4.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -5.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -6.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -2.3199    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
    5.4050    0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    0.6801    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    3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352    4.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4672    3.6801    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    3.1801    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
    8.0031    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3332    5.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3332    6.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -5.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -4.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -6.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198   -4.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -3.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -3.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -4.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -4.1420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -4.8376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -6.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -6.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -6.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -6.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -5.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -6.3401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -2.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -1.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    0.4901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711   -1.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    1.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740   -1.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2027    2.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9997    2.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5231    5.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1246    4.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6793    3.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0778    3.7878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9997    5.6551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2026    5.6551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6571    3.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2586    3.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812    1.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4797    2.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910    2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925    1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9532    6.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3332    6.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7132    6.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 26  1  0  0  0  0
  2 31  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 29  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  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  2  0  0  0  0
 21 52  1  0  0  0  0
 22 26  2  0  0  0  0
 22 53  1  0  0  0  0
 23 26  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 28  1  0  0  0  0
 25 57  1  0  0  0  0
 25 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
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  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>
49851385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
656

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGDAAAAAAABAAAAHgAQAAAADYzhkAYzxoPABACIACVSUACCCAAhIgAIiAAObIiMZiLEsZuWOCju1hPI6CewwMAOAEAAAAAAAAAAgASAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[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)7-2-12-33-24-5-3-23(4-6-24)27-25(32)28-26-16-20-13-21(17-26)15-22(14-20)18-26/h3-6,20-22H,2,7-18H2,1H3,(H2,27,28,32)

> <PUBCHEM_IUPAC_INCHIKEY>
WTFBSDULDVLQPB-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=C(C=C2)NC(=O)NC34CC5CC(C3)CC(C5)C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCN(CC1)CCCOC2=CC=C(C=C2)NC(=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  26  8
23  26  8

$$$$