60848
  -OEChem-04162408552D

 53 56  0     0  0  0  0  0  0999 V2000
    8.4939   -2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -1.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    2.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939    0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939    1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939    3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939   -0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4689   -0.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4689    0.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6016    1.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113    0.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3863   -1.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0765   -1.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190    0.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190   -0.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -3.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1139    2.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1839    0.1601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839    3.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039    3.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765    0.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3863    1.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4570   -0.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039   -0.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5309    0.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 38  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  2  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  7 40  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 11  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 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 25  2  0  0  0  0
 20 41  1  0  0  0  0
 21 26  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60848

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHgAQAAAADAzBngY/9vPJlACoAzd3dACCiCk3MiAJ2aG+fNiMZvLEvbuUMShs1hPI6ae42bOeAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[3-(ethylamino)-2-pyridyl]piperazin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[3-(ethylamino)-2-pyridinyl]-1-piperazinyl]-(5-methoxy-1H-indol-2-yl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[3-(ethylamino)pyridin-2-yl]piperazin-1-yl]-(5-methoxy-1<I>H</I>-indol-2-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[4-[3-(ethylamino)pyridin-2-yl]piperazin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[3-(ethylamino)pyridin-2-yl]piperazin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[3-(ethylamino)-2-pyridyl]piperazino]-(5-methoxy-1H-indol-2-yl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UCPOMLWZWRTIAA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
379.20082506

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
379.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)OC

> <PUBCHEM_CACTVS_TPSA>
73.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.20082506

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  15  8
14  16  8
15  19  8
16  17  8
17  18  8
17  20  8
18  21  8
19  23  8
20  25  8
21  26  8
22  23  8
25  26  8
5  14  8
5  18  8
6  12  8
6  22  8

$$$$