44828492
  -OEChem-05132404342D

 57 60  0     0  0  0  0  0  0999 V2000
    2.0000    1.0493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -1.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.8168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1279   -1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1279   -1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6029   -2.0813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6029   -1.2843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202   -3.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2105   -2.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2105   -0.6047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453   -2.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   -3.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453   -0.6047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -0.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -3.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -1.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -2.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -0.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -3.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -0.6047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019    1.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    2.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -1.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.3537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486    2.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    3.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    2.1348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 24  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  4 50  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  5 51  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 25 28  2  0  0  0  0
 25 52  1  0  0  0  0
 26 29  2  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44828492

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgIQAAAADArBniQywPPJkACoAyVyVACCgCAnByAImaG4ZtgIYPLBl7GUIQhglgDIyQcYicCeiABAIAACAAAQAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-chloro-3-ethyl-N-[2-[4-(1-piperidyl)phenyl]ethyl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-3-ethyl-N-[2-[4-(1-piperidinyl)phenyl]ethyl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-chloro-3-ethyl-<I>N</I>-[2-(4-piperidin-1-ylphenyl)ethyl]-1<I>H</I>-indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-chloro-3-ethyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranyl-3-ethyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-chloro-3-ethyl-N-[2-(4-piperidinophenyl)ethyl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
AHFZDNYNXFMRFQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
409.1920902

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
409.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(NC2=C1C=C(C=C2)Cl)C(=O)NCCC3=CC=C(C=C3)N4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(NC2=C1C=C(C=C2)Cl)C(=O)NCCC3=CC=C(C=C3)N4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
48.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.1920902

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  12  8
11  13  8
12  16  8
13  17  8
14  16  8
14  17  8
18  19  8
18  20  8
20  22  8
20  25  8
22  26  8
25  28  8
26  29  8
28  29  8
4  19  8
4  22  8

$$$$