46882951
  -OEChem-05112417212D

 51 53  0     1  0  0  0  0  0999 V2000
   10.5062   -3.7990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9081   -0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    3.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -1.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    1.2010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4440    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741   -3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6401   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6401   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    1.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7866    0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881    1.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    2.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -0.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115   -1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    1.8549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    1.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711   -3.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741   -1.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741   -4.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1771   -1.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  5 44  1  0  0  0  0
  6 18  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 16 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46882951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgIQAAAADgrBmCQxwIPAAACIAiVSUACCAAAhBwAIiAEIZoiIIDLBk5GEIAholgLIyCcYicCPgABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-amino-3-oxo-propyl)-N-(4-chlorophenyl)-3-phenyl-piperidine-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-amino-3-oxopropyl)-N-(4-chlorophenyl)-3-phenyl-1-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-amino-3-oxopropyl)-<I>N</I>-(4-chlorophenyl)-3-phenylpiperidine-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-(3-amino-3-oxopropyl)-N-(4-chlorophenyl)-3-phenylpiperidine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-azanyl-3-oxidanylidene-propyl)-N-(4-chlorophenyl)-3-phenyl-piperidine-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-amino-3-keto-propyl)-N-(4-chlorophenyl)-3-phenyl-piperidine-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24ClN3O2/c22-17-7-9-18(10-8-17)24-20(27)25-14-4-12-21(15-25,13-11-19(23)26)16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2,(H2,23,26)(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
NDVUCAXUMZGNKP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
385.1557047

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
385.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCC(=O)N)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCC(=O)N)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
75.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.1557047

> <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>
13  15  8
13  16  8
15  19  8
16  20  8
19  21  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
7  10  3

$$$$