646510
  -OEChem-05072405002D

 61 66  0     0  0  0  0  0  0999 V2000
    2.8070   -0.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -0.1374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    0.8626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2401    2.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0449    0.9575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -2.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -2.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -2.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -3.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -3.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    0.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711   -0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120    2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7120    1.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958    3.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7120    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120    1.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020    3.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120    2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -3.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -2.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -4.1262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198   -2.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -1.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -1.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -2.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -1.9595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -2.6551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -3.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -3.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -4.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -4.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -4.1577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065   -1.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -1.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    1.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -0.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8816   -0.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036    1.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    1.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9206    3.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    2.4928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020    3.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0220    1.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087    3.8698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    4.6043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954    4.1255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0220    3.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8320    2.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  2  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  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
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 28  1  0  0  0  0
 25 55  1  0  0  0  0
 26 29  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 29  2  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
646510

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YMGDAAAAAFgB8AAAHgAAAAAADwjBlgQz0LcMEACoASVydACCgC0hEqAJ2CE4dJiIaLLAmZGUIAhohgLIyCcYiMCPAAAAAAAAACAAAAQAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-adamantyl-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-adamantyl-[4-(1-ethyl-2-benzimidazolyl)-1-piperazinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-adamantyl-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_NAME>
1-adamantyl-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-adamantyl-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-adamantyl-[4-(1-ethylbenzimidazol-2-yl)piperazino]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32N4O/c1-2-28-21-6-4-3-5-20(21)25-23(28)27-9-7-26(8-10-27)22(29)24-14-17-11-18(15-24)13-19(12-17)16-24/h3-6,17-19H,2,7-16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DMTWNXIOTXHBRW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
392.25761166

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=CC=CC=C2N=C1N3CCN(CC3)C(=O)C45CC6CC(C4)CC(C6)C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=CC=CC=C2N=C1N3CCN(CC3)C(=O)C45CC6CC(C4)CC(C6)C5

> <PUBCHEM_CACTVS_TPSA>
41.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.25761166

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
22  23  8
22  25  8
23  26  8
25  28  8
26  29  8
28  29  8
4  21  8
4  22  8
5  21  8
5  23  8

$$$$