10359957
  -OEChem-11212216523D

 44 46  0     0  0  0  0  0  0999 V2000
    6.7360    0.0670   -0.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    1.0660    2.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592    2.0158   -1.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -2.2204    1.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564   -0.3016   -0.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -0.8494   -1.6319 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    0.1826    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.0590    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -0.3951   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -0.5798   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    0.5000    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    0.2855    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    0.7323    1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925   -0.4508   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775    0.1008    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    0.6836    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145   -0.8764    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549    1.2602   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    1.0613   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553   -1.0752    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459   -0.1064   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   -0.5421   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6233    3.0341   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -3.3297    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5860   -0.3212   -1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745   -0.8726   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -1.3147   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    1.1918    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862   -0.9166   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    1.1080    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -1.6284    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    2.1686   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0189   -1.6056   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9896    0.0030   -2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3655   -0.4814   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    3.6094    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3829    2.5985    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164    3.7086   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874   -3.6385    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690   -4.1624    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -3.0802   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414   -0.6368   -2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    0.6630   -2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -1.0382   -1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 26  1  0  0  0  0
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 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17155

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UZJVBXKFBQNDTQ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC=C2C(NC=C2C(=O)C2=CC(OC)=C(OC)C(OC)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO5/c1-22-12-5-6-13-14(10-20-15(13)9-12)18(21)11-7-16(23-2)19(25-4)17(8-11)24-3/h5-10,20H,1-4H3

> <INCHI_KEY>
UZJVBXKFBQNDTQ-UHFFFAOYSA-N

> <FORMULA>
C19H19NO5

> <MOLECULAR_WEIGHT>
341.363

> <EXACT_MASS>
341.126322716

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.566389227259271e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.70351887066974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1H-indole

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.900675783666666

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.279636210338564

> <JCHEM_PKA_STRONGEST_BASIC>
-4.303537038970599

> <JCHEM_POLAR_SURFACE_AREA>
69.78000000000002

> <JCHEM_REFRACTIVITY>
93.5728

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1H-indole

> <JCHEM_VEBER_RULE>
0

$$$$