70354484
  -OEChem-05112403182D

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    3.6624   -4.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3934    1.1355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254    4.1355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -1.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3934    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -3.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547   -2.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    2.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    3.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254    3.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    4.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -1.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -1.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -1.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -2.7784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -3.5672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -4.0991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153    0.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168   -0.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054   -0.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040    0.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365   -1.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -4.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607   -2.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4715    1.0529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700    1.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    2.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    2.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    4.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    5.2555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 39  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  2  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 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
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 12 32  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70354484

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
441

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB+AAAHgAQAAAADAzBngQ8wLPMGACoA7R3RACCgCA3AiAI2KG4ZNgIIPLA1bGEIQhgkADIyQcYicCegAAAAAAAAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O/c24-19-8-3-6-17-16(18-7-1-2-12-23(18)20(17)19)9-11-22-14-15-5-4-10-21-13-15/h1-2,4-5,7,10,12-13,22H,3,6,8-9,11,14H2

> <PUBCHEM_IUPAC_INCHIKEY>
CSSLLCQICYJHJX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
319.168462302

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
319.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C(C(=O)C1)N3C=CC=CC3=C2CCNCC4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C(C(=O)C1)N3C=CC=CC3=C2CCNCC4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
46.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.168462302

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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
2  10  8
2  16  8
2  7  8
20  21  8
20  22  8
21  23  8
23  24  8
4  22  8
4  24  8
5  6  8
5  7  8
6  10  8

$$$$