45100462
  -OEChem-04162414282D

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    5.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385    2.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385    0.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9221    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3830    1.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3830    1.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 52  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
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 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
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 16 18  1  0  0  0  0
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 17 47  1  0  0  0  0
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 19 23  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
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 23 53  1  0  0  0  0
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 25 54  1  0  0  0  0
 26 28  2  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
45100462

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
685

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAASAAAAA8YIEAAAAAAEgBAAAAHgAQAAAADCzBmAcxDoPABACIAiFSUACCCAAgIgAIiAAOjMidZiKEsRu0MCpsxzOOqEew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-cyclohexyl-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3-cyclohexyl-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-cyclohexyl-1<I>H</I>-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-cyclohexyl-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-cyclohexyl-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-cyclohexyl-6-(4-piperonylpiperazino)uracil

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N4O4/c27-21-13-20(23-22(28)26(21)17-4-2-1-3-5-17)25-10-8-24(9-11-25)14-16-6-7-18-19(12-16)30-15-29-18/h6-7,12-13,17H,1-5,8-11,14-15H2,(H,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
LAIQMQCGEUEXCK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
412.21105539

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
412.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)N2C(=O)C=C(NC2=O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)N2C(=O)C=C(NC2=O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

> <PUBCHEM_CACTVS_TPSA>
74.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.21105539

> <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>
19  23  8
21  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
5  20  8
5  21  8
8  19  8
8  20  8

$$$$