65914
  -OEChem-05082413322D

 54 57  0     0  0  0  0  0  0999 V2000
    5.2904   -0.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6876   -1.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0128   -0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7212   -1.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1621    2.2389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6895    1.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9712    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3531    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3471   -0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9772   -0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676    0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0271   -1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9866    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0339   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6791   -1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6580   -0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3664   -2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3676   -2.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579   -2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916   -2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1621    2.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756   -0.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    2.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831   -0.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6398   -1.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1713    2.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    1.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0721   -1.2899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415    0.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -0.0911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7846   -1.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2650   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5315   -0.3522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7775   -1.9193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1725   -2.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9553   -2.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802   -2.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1692   -3.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9550   -2.9288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -2.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724   -0.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855   -3.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -1.5783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -3.1171    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 15  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 13  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  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 32  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  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
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/gAAHgAQAAAADBzhngY+zvLJlACoAzT3TASCiCQ3MiAI2SG+fNgOZvLEtbuXOSjm0BHY6Qf62fOegEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isopropyl 6-benzyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid propan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
propan-2-yl 4-(methoxymethyl)-6-phenylmethoxy-9<I>H</I>-pyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
propan-2-yl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-yl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24N2O4/c1-15(2)30-24(27)23-19(14-28-3)22-18-11-17(29-13-16-7-5-4-6-8-16)9-10-20(18)26-21(22)12-25-23/h4-12,15,26H,13-14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RLFKILXOLJVUNF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
404.17360725

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
404.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC(=C3)OCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC(=C3)OCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
73.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.17360725

> <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  14  8
11  13  8
12  17  8
14  18  8
17  18  8
22  26  8
22  27  8
26  28  8
27  29  8
28  30  8
29  30  8
5  10  8
5  9  8
6  13  8
6  16  8
7  11  8
7  8  8
7  9  8
8  10  8
8  12  8
9  16  8

$$$$