105078
 Wcorina  10100417203D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 30 32  0     0  0  0  0  0  0999 V2000
   -0.0162    1.3430    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622   -0.5970   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979   -3.0052    0.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   -0.1027    0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470   -2.8439    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220   -4.2666    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255   -4.3050    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492   -2.1129    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -2.1524    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926   -5.4532   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728   -5.5368    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -0.7192    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673   -0.7602    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -6.6632   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382   -6.7028    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    2.0198    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    3.5337    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357   -2.7572    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -2.6847   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -5.4251   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9519   -5.5792    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -0.1415    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -7.5838   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6465   -7.6558    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    1.7297    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    1.7393   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    3.8237   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    3.8142    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    4.0417    0.0046 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

$$$$