25162947
  -OEChem-04192415192D

 58 59  0     0  0  0  0  0  0999 V2000
    3.1559    0.6200    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5005    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    9.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937   10.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    6.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860    9.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    9.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3257    8.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2124   10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0918    9.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9784   10.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9181   10.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   10.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   10.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0966    8.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    8.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    8.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434    8.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    6.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0966    7.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434    7.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    6.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320    5.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306    5.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4334    8.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6298   10.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6744    9.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8708   11.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3931   10.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026   10.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   10.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   10.9721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   10.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    9.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    5.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 58  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  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 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 22  2  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25162947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEEAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgBQAAABrgjhmAYyyIPABACIAiXSWACCAAAhAgQIiAEIZKgIIDrA1ZGGIAhk1AHIyhe8yOCPgAAAAAEAAAAAAAAAAgAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-[3-(3-bromoanilino)-3-oxo-propyl]-4-phenyl-piperidine-4-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenyl-4-piperidinecarboxylic acid ethyl ester;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-[3-[(3-bromophenyl)amino]-3-oxidanylidene-propyl]-4-phenyl-piperidine-4-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(3-bromoanilino)-3-keto-propyl]-4-phenyl-isonipecotic acid ethyl ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27BrN2O3.ClH/c1-2-29-22(28)23(18-7-4-3-5-8-18)12-15-26(16-13-23)14-11-21(27)25-20-10-6-9-19(24)17-20;/h3-10,17H,2,11-16H2,1H3,(H,25,27);1H

> <PUBCHEM_IUPAC_INCHIKEY>
KIXAZGZXBDFELC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
494.09718

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28BrClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
495.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1(CCN(CC1)CCC(=O)NC2=CC(=CC=C2)Br)C3=CC=CC=C3.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1(CCN(CC1)CCC(=O)NC2=CC(=CC=C2)Br)C3=CC=CC=C3.Cl

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
494.09718

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  17  8
13  18  8
17  19  8
18  20  8
19  22  8
20  22  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$