115210
  -OEChem-05072415342D

 43 45  0     0  0  0  0  0  0999 V2000
    3.6624   -1.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780   -0.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864   -1.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    2.1746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    1.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    1.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019   -1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0232   -1.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    2.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    2.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    2.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -1.9691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939   -1.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797   -1.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    1.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -3.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093   -2.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135   -1.5287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995   -2.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5172   -1.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743   -1.8033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1498   -1.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6302   -0.8968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8967   -0.4165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 25  1  0  0  0  0
 13 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115210

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/gAAHgAQAAAADBzhngY+zvLJlACoAzT3TASCiCQ3MiAI2SG+fNgOZvLEtbuXOSjm0BnY6Qe42fOegAAAAgAKAAAAAAAEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 5-isopropoxy-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-methyl-5-propan-2-yloxy-9<I>H</I>-pyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-methyl-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-methyl-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-isopropoxy-4-methyl-9H-beta-carboline-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N2O3/c1-5-22-18(21)17-11(4)15-13(9-19-17)20-12-7-6-8-14(16(12)15)23-10(2)3/h6-10,20H,5H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
VMDUABMKBUKKPG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
312.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=NC=C2C(=C1C)C3=C(N2)C=CC=C3OC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=NC=C2C(=C1C)C3=C(N2)C=CC=C3OC(C)C

> <PUBCHEM_CACTVS_TPSA>
64.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.14739250

> <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  13  8
11  15  8
12  18  8
15  18  8
4  8  8
4  9  8
5  13  8
5  14  8
6  10  8
6  7  8
6  9  8
7  11  8
7  8  8
8  12  8
9  14  8

$$$$