60507045
  -OEChem-04262419202D

 60 64  0     0  0  0  0  0  0999 V2000
    7.7265    0.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    1.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -0.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4547    1.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1380   -1.6137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906    0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3265   -0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1868    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3188    1.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0586   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9648   -0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1654   -1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6355   -0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4237   -2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2718    0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7227    1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6132   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2495    1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9202    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -0.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7264    0.3888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9298   -0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7269   -0.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7978    0.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3966    1.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8476    0.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488   -0.5134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7155    2.0498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9185    2.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9835    2.0432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    2.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3904   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0079   -1.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9638   -2.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8395   -2.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8559    1.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290   -1.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4398    1.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5264    0.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    2.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -1.1188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    0.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    0.1493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8294   -0.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -0.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 26  1  0  0  0  0
  2 30  1  0  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 43  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 17 44  1  0  0  0  0
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 17 46  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 20 22  1  0  0  0  0
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 24 52  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
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 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60507045

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAABIAAAFgB9AAAHgAQAAAADQzhngYyxvPJlACoAyVyVACCiCAhIiAImSC+7JgNZuLEsbuWOCrn1BnK6Aew0MMOgEAAAgACQAAAgAAEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2-methyl-1H-indol-3-yl)-1-piperidyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2-methyl-1H-indol-3-yl)-1-piperidinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3,4-dihydro-2<I>H</I>-1,5-benzodioxepin-7-yl)-2-[4-(2-methyl-1<I>H</I>-indol-3-yl)piperidin-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2-methyl-1H-indol-3-yl)piperidino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29N3O3/c1-17-25(20-5-2-3-6-21(20)26-17)18-9-11-28(12-10-18)16-24(29)27-19-7-8-22-23(15-19)31-14-4-13-30-22/h2-3,5-8,15,18,26H,4,9-14,16H2,1H3,(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
HXEUWQIEWGMMDF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
419.22089180

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
419.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC=CC=C2N1)C3CCN(CC3)CC(=O)NC4=CC5=C(C=C4)OCCCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC=CC=C2N1)C3CCN(CC3)CC(=O)NC4=CC5=C(C=C4)OCCCO5

> <PUBCHEM_CACTVS_TPSA>
66.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.22089180

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12  13  8
12  14  8
13  16  8
13  18  8
16  20  8
18  21  8
20  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  28  8
26  27  8
27  28  8
5  14  8
5  16  8

$$$$