4850
  -OEChem-05062412332D

 40 43  0     0  0  0  0  0  0999 V2000
   10.7404    1.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849    0.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849    1.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  2  0  0  0  0
  6 13  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4850

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
356

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAASAAAAA8WIAAAAAAAEgBwAAAHgAAAAAADATBmgc9npcIFACgAjBnZACCiCkxIqAJ2CA+7JidbqLE+Vu0NCpswBPOqCew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-piperonylpiperazino)pyrimidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
OQDPVLVUJFGPGQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
298.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
298.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.14297583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
12  14  8
12  15  8
14  16  8
15  18  8
16  17  8
17  18  8
20  22  8
21  22  8
5  13  8
5  20  8
6  13  8
6  21  8

$$$$