70786990
  -OEChem-04182408262D

 45 46  0     1  0  0  0  0  0999 V2000
    2.0000   -2.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 21  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 39  1  0  0  0  0
  8 21  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70786990

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADSrBkCQzwIPAAACIACVSUACCAAAhBwAIiIGIZoiIYDLBk7HUIAhglgLIyAcQAAAIAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-[4-(2-chlorophenyl)-3-oxo-piperazine-1-carbonyl]-2-methyl-propyl]urea

> <PUBCHEM_IUPAC_CAS_NAME>
[1-[4-(2-chlorophenyl)-3-oxo-1-piperazinyl]-3-methyl-1-oxobutan-2-yl]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea

> <PUBCHEM_IUPAC_NAME>
[1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-[4-(2-chlorophenyl)-3-oxidanylidene-piperazin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-[4-(2-chlorophenyl)-3-keto-piperazine-1-carbonyl]-2-methyl-propyl]urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21ClN4O3/c1-10(2)14(19-16(18)24)15(23)20-7-8-21(13(22)9-20)12-6-4-3-5-11(12)17/h3-6,10,14H,7-9H2,1-2H3,(H3,18,19,24)

> <PUBCHEM_IUPAC_INCHIKEY>
BKJWZIAMLCDNOB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
352.1302182

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
352.81

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)N1CCN(C(=O)C1)C2=CC=CC=C2Cl)NC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C(=O)N1CCN(C(=O)C1)C2=CC=CC=C2Cl)NC(=O)N

> <PUBCHEM_CACTVS_TPSA>
95.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.1302182

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
18  19  8
18  20  8
19  22  8
20  23  8
22  24  8
23  24  8
9  11  3

$$$$