70730882
  -OEChem-05142408292D

 58 61  0     1  0  0  0  0  0999 V2000
   10.9065   -1.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.3831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708    0.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.5893    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5673    2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    3.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2171   -0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9280   -1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -3.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142    2.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9498    3.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    0.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557    0.2698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4258    3.6118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    3.8594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    2.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    1.6395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    3.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    3.1653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4293    1.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    1.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0757    0.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3180    1.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7132   -0.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -1.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7641   -0.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5997    0.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4016   -1.7155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1592   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   -3.4768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -3.8735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -3.0915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 51  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  2  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70730882

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB8AAAHgAAAAAADCjhngY+wPMMFACoAzV3VACCgCAxAiAI2CE4ZJgKIPLA1ZGHIAhghgDYyAccicCegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-methylindol-3-yl)-1-[2-(2-morpholinoethyl)-1-piperidyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-methyl-3-indolyl)-1-[2-[2-(4-morpholinyl)ethyl]-1-piperidinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1-methylindol-3-yl)-1-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
2-(1-methylindol-3-yl)-1-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-methylindol-3-yl)-1-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-methylindol-3-yl)-1-[2-(2-morpholinoethyl)piperidino]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H31N3O2/c1-23-17-18(20-7-2-3-8-21(20)23)16-22(26)25-10-5-4-6-19(25)9-11-24-12-14-27-15-13-24/h2-3,7-8,17,19H,4-6,9-16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BQVRTNMLYNBOBL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
369.24162724

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
369.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C2=CC=CC=C21)CC(=O)N3CCCCC3CCN4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C2=CC=CC=C21)CC(=O)N3CCCCC3CCN4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
37.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.24162724

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  20  8
19  21  8
20  22  8
20  23  8
22  24  8
23  26  8
24  27  8
26  27  8
5  21  8
5  22  8
6  8  3

$$$$