70354517
  -OEChem-05102401112D

 50 53  0     0  0  0  0  0  0999 V2000
    3.6624   -5.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9915    4.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -3.4033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    0.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -2.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -1.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -3.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -2.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -3.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934   -0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547   -2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -3.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254    2.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    2.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254    3.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    3.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9915    5.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -1.6482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -1.8861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -2.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -3.2784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -4.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -4.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153   -0.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168   -0.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054   -0.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040   -0.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365   -1.6282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -4.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607   -2.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459   -4.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    0.9455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715    0.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700    1.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    2.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    2.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    3.9455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    4.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6115    5.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9915    5.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715    5.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
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 11 32  1  0  0  0  0
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 12 34  1  0  0  0  0
 14 35  1  0  0  0  0
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 18 40  1  0  0  0  0
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 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70354517

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB8AAAHgAQAAAADAzBngY+xrPMHACoA7R3RACCiCA3IiAI2KG+bNgMJvLEtbuEMShk0BHI6Qe4ydCegAABAAAAAAAAAAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10-[2-[(3-methoxyphenyl)methylamino]ethyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
10-[2-[(3-methoxyphenyl)methylamino]ethyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
10-[2-[(3-methoxyphenyl)methylamino]ethyl]-2,3-dihydro-1<I>H</I>-pyrido[1,2-a]indol-4-one

> <PUBCHEM_IUPAC_NAME>
10-[2-[(3-methoxyphenyl)methylamino]ethyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-[2-[(3-methoxyphenyl)methylamino]ethyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-[2-(m-anisylamino)ethyl]-2,3-dihydro-1H-pyrid[1,2-a]indol-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O2/c1-26-17-7-4-6-16(14-17)15-23-12-11-18-19-8-5-10-21(25)22(19)24-13-3-2-9-20(18)24/h2-4,6-7,9,13-14,23H,5,8,10-12,15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GDJQPGOIGOYEBP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
348.183778013

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)CNCCC2=C3C=CC=CN3C4=C2CCCC4=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)CNCCC2=C3C=CC=CN3C4=C2CCCC4=O

> <PUBCHEM_CACTVS_TPSA>
42.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.183778013

> <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>
10  15  8
15  17  8
16  18  8
17  18  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
3  10  8
3  16  8
3  7  8
5  6  8
5  7  8
6  10  8

$$$$