11508377
  -OEChem-10061700223D

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    0.2848    0.7936   -0.5322 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5255    1.8649    0.5370 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0725    1.9834    0.7189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1608    0.2846   -0.7082 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9172    1.2514   -1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -0.4830   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310    0.6322    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    1.5947    1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    1.6608   -1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -0.6118    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046   -1.5521   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    0.4995    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    1.0824    1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034    2.9533   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -1.9101    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -2.8417   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -3.0160    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196    0.9873   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -5.2057   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5890    0.3795   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2603    2.7313    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6661    0.5940    2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    0.6030    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6872    2.1890   -2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186    1.1793    2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2853    3.5233   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999    2.1143   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13458

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C2C[C@@H]3[C@@H]4CC=C(OC(C)=O)[C@@H]5OC1=C2[C@]45CCN3C

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3/t13-,14+,19-,20-/m0/s1

> <INCHI_KEY>
RRJQTGHQFYTZOW-ILWKUFEGSA-N

> <FORMULA>
C20H23NO4

> <MOLECULAR_WEIGHT>
341.407

> <EXACT_MASS>
341.162708225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.36411687717798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18),14-tetraen-14-yl acetate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
1.6578342869999987

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.355121809076149

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
94.28699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18),14-tetraen-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$