104999
  -OEChem-04262413182D

 41 43  0     0  0  0  0  0  0999 V2000
    2.9789   -1.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    0.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7014   -0.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4097   -2.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507    1.7009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780    0.5767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3507    0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507    0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157   -1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0562   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751    1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -2.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224   -1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676   -1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507    2.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716   -1.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3283   -2.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641   -1.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415    1.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8599    1.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106   -2.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857   -2.7864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8417   -1.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -0.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -0.8290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -1.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310    1.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513    2.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    1.5513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9053   -2.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807   -2.1636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300   -1.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  2  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104999

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
433

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/gAAHgAQAAAADAzBngY+zvLJlACoAzT3TASCiCQ3MiAA2SG+/NgPZvLEtLuVMSpm0Bna6Qe42fOeoEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-ethyl-6,7-dimethoxy-9<I>H</I>-pyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethyl-6,7-dimethoxy-9H-beta-carboline-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,19H,5H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
GADIKQPUNWAMEB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
314.12665706

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
314.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C2C3=CC(=C(C=C3NC2=CN=C1C(=O)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C2C3=CC(=C(C=C3NC2=CN=C1C(=O)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
73.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.12665706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  15  8
11  14  8
13  17  8
15  18  8
17  18  8
5  10  8
5  9  8
6  14  8
6  16  8
7  11  8
7  8  8
7  9  8
8  10  8
8  13  8
9  16  8

$$$$