69952560
  -OEChem-05092406242D

 57 58  0     1  0  0  0  0  0999 V2000
    4.5981   -3.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -0.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    4.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    5.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    5.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    5.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    4.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    3.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    2.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 38  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69952560

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADW7BkCQyyIPABACIACVSWACCAAAhBwAIiIGIZokIYDLBk7HcIAhglgDIyAcQAAAIAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl N-[1-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-propyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-[4-(2-chlorophenyl)-1-piperazinyl]-3-methyl-1-oxobutan-2-yl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl <I>N</I>-[1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

> <PUBCHEM_IUPAC_NAME>
tert-butyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-methyl-propyl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30ClN3O3/c1-14(2)17(22-19(26)27-20(3,4)5)18(25)24-12-10-23(11-13-24)16-9-7-6-8-15(16)21/h6-9,14,17H,10-13H2,1-5H3,(H,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
RXVZNDOUXDUDQN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
395.1975695

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
395.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)N1CCN(CC1)C2=CC=CC=C2Cl)NC(=O)OC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C(=O)N1CCN(CC1)C2=CC=CC=C2Cl)NC(=O)OC(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
61.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.1975695

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
12  13  3
15  18  8
15  19  8
18  22  8
19  23  8
22  27  8
23  27  8

$$$$