219095
  -OEChem-04192402282D

 51 54  0     0  0  0  0  0  0999 V2000
    2.0000   -3.4472    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6420   -0.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0324   -1.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3576    0.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660   -0.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    2.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0343    1.7029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0070    1.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160    2.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979    2.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6919    0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7124    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3719   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314    2.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    2.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787   -0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0239   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0028   -0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112   -1.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124   -2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015   -2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410   -2.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   -2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    3.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -0.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846   -0.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5161    3.0635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978    3.0635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884    0.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    1.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4169   -0.7016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1294   -0.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6098   -0.2443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8763    0.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1223   -1.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5174   -2.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3001   -1.7187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250   -1.9437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5140   -2.7295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998   -2.3405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -2.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026   -0.4107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394   -3.4803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7 14  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  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
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
219095

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/gAAHgIQAAAADB7hniY+zvLJlACoAzT3TASCiCQ3NyAI2SG+ftgOZvLFt7uXOSjm0BnY6Qf6+f+egCAAAgAKAAAAQAAEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isopropyl 5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid propan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
propan-2-yl 5-(4-chlorophenoxy)-4-(methoxymethyl)-9<I>H</I>-pyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
propan-2-yl 5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-yl 5-(4-chloranylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-beta-carboline-3-carboxylic acid isopropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21ClN2O4/c1-13(2)29-23(27)22-16(12-28-3)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-15-9-7-14(24)8-10-15/h4-11,13,26H,12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
SLYDYLLJUXFULK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
424.1189848

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21ClN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
424.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC=C3OC4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC=C3OC4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
73.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.1189848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  16  8
11  17  8
12  14  8
13  18  8
17  19  8
18  19  8
22  26  8
22  27  8
26  28  8
27  29  8
28  30  8
29  30  8
6  10  8
6  11  8
7  14  8
7  16  8
8  10  8
8  12  8
8  9  8
9  11  8
9  13  8

$$$$