71063781
  -OEChem-04192406342D

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    7.4308   -3.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717    0.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -1.7096    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.2737    1.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717   -1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3717   -1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8717    1.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   -1.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772   -1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    1.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435   -2.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    2.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397    1.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224   -2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397    3.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737    2.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869    0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    0.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604   -2.4956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -2.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -0.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962   -1.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823    1.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    1.9878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583   -2.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8809    0.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5869   -2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -2.8684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0050   -0.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    3.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397    0.7852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8490   -2.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3294   -2.1247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5958   -1.6443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397    4.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    3.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
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 13 33  1  0  0  0  0
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 16 19  1  0  0  0  0
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 17 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71063781

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHgAAAAAADAzBngQ+wPMMEACoA7R3RACCgCA1AiAI2CE4ZNgIIPLA1ZGEIQhggADIyYcYicCeiAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-methyl-5-(3-pyridylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-methyl-5-(3-pyridinylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-methyl-5-(pyridin-3-ylmethyl)-3,4-dihydro-1<I>H</I>-pyrido[4,3-b]indol-8-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[2-methyl-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-methyl-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-methyl-5-(3-pyridylmethyl)-3,4-dihydro-1H-pyrid[4,3-b]indol-8-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O/c1-14(24)16-5-6-19-17(10-16)18-13-22(2)9-7-20(18)23(19)12-15-4-3-8-21-11-15/h3-6,8,10-11H,7,9,12-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DMTAEOHWHKDQQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
319.168462302

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
319.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC2=C(C=C1)N(C3=C2CN(CC3)C)CC4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC2=C(C=C1)N(C3=C2CN(CC3)C)CC4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
38.1

> <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>
11  14  8
13  16  8
14  18  8
16  18  8
17  20  8
17  21  8
2  11  8
2  5  8
20  23  8
23  24  8
4  21  8
4  24  8
5  6  8
6  9  8
9  11  8
9  13  8

$$$$