99652
  -OEChem-04292400312D

 41 44  0     0  0  0  0  0  0999 V2000
    6.6498    1.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867    0.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321    0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040   -0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814   -0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3987   -1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3534   -0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0707   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0480   -1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641    1.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -1.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -1.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513   -1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466   -0.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.5480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.5992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7928   -1.3736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9593   -0.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8814   -2.5733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5701    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4647   -2.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0953    0.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5700    1.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328    1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99652

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAQAAAADAjBngQywPPJkACoAyVyVACCgCAnAiAImaG4ZNgIYPrA1bGUIYhgliDIyccYicCegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(methylamino)benzoyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(methylamino)phenyl]-oxomethyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(methylamino)benzoyl]-4,9-dihydro-3<I>H</I>-pyrido[3,4-b]indol-1-one

> <PUBCHEM_IUPAC_NAME>
2-[2-(methylamino)benzoyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(methylamino)phenyl]carbonyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(methylamino)benzoyl]-4,9-dihydro-3H-beta-carbolin-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N3O2/c1-20-15-8-4-3-7-14(15)18(23)22-11-10-13-12-6-2-5-9-16(12)21-17(13)19(22)24/h2-9,20-21H,10-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RAEOYMOPVHBBKE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
319.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
319.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=CC=CC=C1C(=O)N2CCC3=C(C2=O)NC4=CC=CC=C34

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=CC=CC=C1C(=O)N2CCC3=C(C2=O)NC4=CC=CC=C34

> <PUBCHEM_CACTVS_TPSA>
65.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.132076794

> <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  11  8
10  13  8
11  15  8
13  17  8
15  18  8
16  19  8
16  20  8
17  18  8
19  21  8
20  22  8
21  23  8
22  23  8
4  11  8
4  8  8
6  10  8
6  8  8

$$$$
