69064662
  -OEChem-05082414122D

 63 65  0     1  0  0  0  0  0999 V2000
    3.8660   -5.7694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.7694    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.8660    0.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    4.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    4.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.7306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0981    5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -0.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505    3.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -1.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -0.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    0.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171    4.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9735    5.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    5.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    4.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7045    5.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0333    6.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629    6.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    5.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.6724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    1.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    2.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    0.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    0.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -2.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -2.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -4.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -4.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 19  2  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 53  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 52  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 27  1  0  0  0  0
 25 60  1  0  0  0  0
 26 28  2  0  0  0  0
 26 61  1  0  0  0  0
 27 29  2  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 28 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69064662

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAEAAAAAAAAAAAAAAAAAYAAAAA8QAAAAAAAAAABAAAAHgIQAAAADarBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDLBk7GUIAhglgDIyAcYCAAOAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopentanecarboxamide

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34ClN3O2/c1-16(2)20(25-21(28)17-7-5-6-8-17)22(29)26-13-14-27(23(3,4)15-26)19-11-9-18(24)10-12-19/h9-12,16-17,20H,5-8,13-15H2,1-4H3,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
AHKAIGXAFJEQRP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
419.2339550

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
420.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)N1CCN(C(C1)(C)C)C2=CC=C(C=C2)Cl)NC(=O)C3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C(=O)N1CCN(C(C1)(C)C)C2=CC=C(C=C2)Cl)NC(=O)C3CCCC3

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.2339550

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
14  20  3
22  25  8
22  26  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$