39340263
  -OEChem-06192423192D

 47 50  0     0  0  0  0  0  0999 V2000
    9.8766   -4.2422    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6932   -2.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    2.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6437   -2.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5942   -1.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3386   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1818   -3.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1323   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    4.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9498   -1.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142   -0.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -1.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   -1.9843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    0.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    0.7437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    0.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633   -0.7061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039   -2.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7221   -1.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8482   -3.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9279   -2.4032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0540   -4.4917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    3.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    4.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  2  0  0  0  0
 17 21  2  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39340263

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
498

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgIACAAADE7BniQ8wPMMEgCoAzV3VACCgCAxByAI2CC4bpgIZuLBk7GUcAhmxgHI2AeQwOAOhAAAAAACAAAIAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-2-indol-1-yl-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-2-(1-indolyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-indol-1-ylethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-indol-1-ylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(4-chlorophenyl)-4-oxidanyl-piperidin-1-yl]-2-indol-1-yl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(4-chlorophenyl)-4-hydroxy-piperidino]-2-indol-1-yl-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21ClN2O2/c22-18-7-5-17(6-8-18)21(26)10-13-23(14-11-21)20(25)15-24-12-9-16-3-1-2-4-19(16)24/h1-9,12,26H,10-11,13-15H2

> <PUBCHEM_IUPAC_INCHIKEY>
WLCWUUZFTAFLNL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
368.1291556

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
368.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)C(=O)CN3C=CC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)C(=O)CN3C=CC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
45.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.1291556

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  15  8
14  17  8
15  18  8
16  20  8
16  23  8
17  21  8
18  21  8
19  22  8
20  22  8
20  24  8
23  25  8
24  26  8
25  26  8
5  16  8
5  19  8

$$$$
