220401
  -OEChem-10061700193D

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    3.6225   -1.9669    0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1171    2.2088    1.7941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    2.3355    0.6865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2148    3.0955   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    2.2968   -1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    1.0078    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    1.1564   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    0.0402   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714   -0.0038   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -1.0028    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    1.2009   -1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870    0.8324    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -0.9740   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801   -0.9450    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161    0.1534   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552    1.7432    2.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6989   -1.2635   -1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577   -1.0438   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -2.0374    2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -1.6440    1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003   -0.3349   -1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168   -0.5368   -1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    3.0398    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    3.8772   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1584    1.8999   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872    2.9866   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    3.1182    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691    2.0574   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8644   -1.8132   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3740   -1.5001    2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -3.0603    2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286   -1.4899    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13318

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CCC2=CC(OC)=C(OC)C(OC)=C2C2=CC=C(OC)C(=O)C=C12)NC

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1

> <INCHI_KEY>
NNJPGOLRFBJNIW-HNNXBMFYSA-N

> <FORMULA>
C21H25NO5

> <MOLECULAR_WEIGHT>
371.433

> <EXACT_MASS>
371.173272909

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.25226100481817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10S)-3,4,5,14-tetramethoxy-10-(methylamino)tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.0757223610000013

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.95792944995127

> <JCHEM_PKA_STRONGEST_BASIC>
9.696083981547261

> <JCHEM_POLAR_SURFACE_AREA>
66.02000000000001

> <JCHEM_REFRACTIVITY>
106.70639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
colcemid

> <JCHEM_VEBER_RULE>
0

$$$$