44528700
  -OEChem-05052415042D

 75 78  0     1  0  0  0  0  0999 V2000
   10.9544    1.3670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    3.0990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8204   -0.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    4.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3564   -1.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    1.3670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884   -1.8651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    3.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    3.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    1.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9544   -0.3651    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4544    0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884   -0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    3.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    4.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9544   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8204   -1.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    2.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204    4.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4544    0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9544    1.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224   -3.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    4.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3564   -3.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    1.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4544    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3564   -4.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903   -3.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370    3.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468    3.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    2.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    1.8345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294    1.8345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294    2.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718    1.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621    0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718    0.2889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5621   -0.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0370    0.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468    1.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4778   -0.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0325   -2.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4310   -1.7574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    4.6873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388    1.9241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304    4.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    4.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104    5.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7644   -0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3344    1.3670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344   -3.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8330   -3.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    2.2053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3564   -3.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444    2.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -4.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3564   -5.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764   -4.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003   -2.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -3.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -3.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 35  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  2  0  0  0  0
  5 25  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 29  1  0  0  0  0
 22 56  1  0  0  0  0
 23 30  2  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 28  1  0  0  0  0
 26 32  1  0  0  0  0
 26 61  1  0  0  0  0
 27 33  2  0  0  0  0
 27 62  1  0  0  0  0
 28 31  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 34  2  0  0  0  0
 29 65  1  0  0  0  0
 30 34  1  0  0  0  0
 30 66  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 31 67  1  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44528700

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
779

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAGAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAABQAAAHgIAAAAAD0bhmCYyAIMABACIAqFSEAACAAAgBQAIikEICogKJjKBtxmHMAAmxgGYqAecyOCPhAAAIAAAAAQIAABAAAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-[2-(4-acetyl-4-phenyl-1-piperidyl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methyl-butan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[2-(4-acetyl-4-phenyl-1-piperidinyl)ethyl]-2-(3,4-dichlorophenyl)-4-morpholinyl]-3-methyl-1-butanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methylbutan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methylbutan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(3,4-dichlorophenyl)-2-[2-(4-ethanoyl-4-phenyl-piperidin-1-yl)ethyl]morpholin-4-yl]-3-methyl-butan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-[2-(4-acetyl-4-phenyl-piperidino)ethyl]-2-(3,4-dichlorophenyl)morpholino]-3-methyl-butan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H38Cl2N2O3/c1-22(2)19-28(36)34-17-18-37-30(21-34,25-9-10-26(31)27(32)20-25)13-16-33-14-11-29(12-15-33,23(3)35)24-7-5-4-6-8-24/h4-10,20,22H,11-19,21H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
CTULACSGASNQTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
544.2259485

> <PUBCHEM_MOLECULAR_FORMULA>
C30H38Cl2N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
545.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(=O)N1CCOC(C1)(CCN2CCC(CC2)(C3=CC=CC=C3)C(=O)C)C4=CC(=C(C=C4)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(=O)N1CCOC(C1)(CCN2CCC(CC2)(C3=CC=CC=C3)C(=O)C)C4=CC(=C(C=C4)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
544.2259485

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  3
17  22  8
17  23  8
19  26  8
19  27  8
22  29  8
23  30  8
26  32  8
27  33  8
29  34  8
30  34  8
32  35  8
33  35  8

$$$$