105078
  -OEChem-10101305022D

 30 32  0     0  0  0  0  0  0999 V2000
    8.3780   -1.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864   -2.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.5952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -1.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0232   -1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    2.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -1.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    1.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5172   -2.1335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743   -2.3827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1498   -2.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6302   -1.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8967   -0.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
105078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
321

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/gAAHgAQAAAADAjhngY+yPLJlACoAzT3TASCgCQ3EiAI2SG4fNgKZvLAtbmXMQhk0AHY6YeY2fOegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 9H-pyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
9H-pyrido[3,4-b]indole-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 9H-pyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 9H-pyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9H-$b-carboline-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KOVRZNUMIKACTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
240.089878

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
240.25728

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2

> <PUBCHEM_CACTVS_TPSA>
55

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.089878

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$