365592
  -OEChem-05191308512D

 47 50  0     1  0  0  0  0  0999 V2000
    8.3374   -0.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547   -1.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -0.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814   -1.5337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701    2.1967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -0.4478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3364   -0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040   -1.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -0.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6255    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9235    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3534   -2.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867   -0.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570   -0.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -2.9931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513   -2.8269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466   -2.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -3.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1795   -2.0760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385   -2.3194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    0.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672    1.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -1.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    1.8164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4305    3.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8942   -2.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771   -0.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7700   -2.7334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8125   -1.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1761    0.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3964   -0.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 19  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 43  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
365592

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHgAQAAAADCjBngQ+wPPJkACoAzV3VACCgCAxAiAI2SC4ZJgIYOLA0bGUIAhglgDIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(dimethylamino)-1-[1-(3-pyridyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-(dimethylamino)-1-[1-(3-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
2-(dimethylamino)-1-(1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(dimethylamino)-1-(1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(dimethylamino)-1-[1-(3-pyridyl)-1,3,4,9-tetrahydro-$b-carbolin-2-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N4O/c1-23(2)13-18(25)24-11-9-16-15-7-3-4-8-17(15)22-19(16)20(24)14-6-5-10-21-12-14/h3-8,10,12,20,22H,9,11,13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OQEJZBLFDQHTFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
334.179361

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
334.41488

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC(=O)N1CCC2=C(C1C3=CN=CC=C3)NC4=CC=CC=C24

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC(=O)N1CCC2=C(C1C3=CN=CC=C3)NC4=CC=CC=C24

> <PUBCHEM_CACTVS_TPSA>
52.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.179361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  12  8
11  15  8
12  17  8
13  18  8
13  19  8
15  20  8
17  21  8
18  22  8
20  21  8
22  23  8
3  12  8
3  7  8
5  19  8
5  23  8
6  13  3
7  8  8
8  11  8

$$$$