73530
  -OEChem-03292509122D

 31 33  0     1  0  0  0  0  0999 V2000
    7.0864   -1.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780   -0.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.7022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    1.4709    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0274    0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.2885    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0274    0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498    2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570    1.6056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -0.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -1.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3395   -0.1607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    0.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    2.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2416    2.2407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345    3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.6102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    2.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.7508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995   -2.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 31  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73530

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
321

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgAQCAAADCjBngQyyPLJkgCoAyTyTACCgCAhAiAImaG4ZJgKYPLAkbGUYAhkkADYyAeY2fOegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-2,3,4,9-tetrahydro-1<I>H</I>-pyrido[3,4-b]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
ZUPHXNBLQCSEIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
230.105527694

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
230.26

> <PUBCHEM_SMILES>
CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2

> <PUBCHEM_CACTVS_TPSA>
65.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.105527694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  14  8
11  15  8
14  16  8
15  17  8
16  17  8
4  11  8
4  7  8
5  12  3
6  10  8
6  7  8
9  13  3

$$$$
