70679350
  -OEChem-05092400372D

 65 67  0     1  0  0  0  0  0999 V2000
    8.0622    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  8  4  1  1  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 49  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 50  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  1  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 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
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 56  1  0  0  0  0
 26 28  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  2  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70679350

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAADarBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDrB07HUIAhglgDIyAccAQAMAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin-1-yl]-N-isopentyl-piperidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]-N-(3-methylbutyl)-3-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,5<I>R</I>)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-<I>N</I>-(3-methylbutyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5R)-5-[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazino]-N-isoamyl-nipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H35ClN4O2/c1-16(2)9-10-26-22(30)17-11-18(13-25-12-17)28-14-21(29)27(15-23(28,3)4)20-8-6-5-7-19(20)24/h5-8,16-18,25H,9-15H2,1-4H3,(H,26,30)/t17-,18+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OIPASSZLGANZOF-ZWKOTPCHSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
434.2448541

> <PUBCHEM_MOLECULAR_FORMULA>
C23H35ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
435.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCNC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCNC(=O)[C@H]1C[C@H](CNC1)N2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
64.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.2448541

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
11  19  5
20  22  8
20  23  8
22  26  8
23  27  8
26  28  8
27  28  8
8  4  5

$$$$