69071897
  -OEChem-05102422472D

 61 62  0     1  0  0  0  0  0999 V2000
    3.8660   -5.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.8660    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.2500    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
    2.5000   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401    4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  3 24  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  6 43  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  7 54  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 19 23  2  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  2  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69071897

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADarBkCQzwIPAAACIACVSUACCAAAhBwAIiIGIZoiIYDLBk7GUIAholgLIyAcQAAAIAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-[4-(4-chlorophenyl)-3,3-dimethyl-1-piperazinyl]-3-methyl-1-oxobutan-2-yl]-3-propan-2-ylurea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-propan-2-ylurea

> <PUBCHEM_IUPAC_NAME>
1-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-propan-2-ylurea

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H33ClN4O2/c1-14(2)18(24-20(28)23-15(3)4)19(27)25-11-12-26(21(5,6)13-25)17-9-7-16(22)8-10-17/h7-10,14-15,18H,11-13H2,1-6H3,(H2,23,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
MWWBKKJZLYKMTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
408.2292040

> <PUBCHEM_MOLECULAR_FORMULA>
C21H33ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
409.0

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

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

> <PUBCHEM_CACTVS_TPSA>
64.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.2292040

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
15  17  3
16  18  8
16  19  8
18  22  8
19  23  8
22  25  8
23  25  8

$$$$