10172827
  -OEChem-10051722323D

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    6.3142    0.7930   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11687

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC1=CC2=C(C(O)=C1)C(=O)O[C@@H](C)[C@H](C)\C=C/C(=O)[C@@H](O)[C@@H](O)C\C=C\2

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO6/c1-4-22-15-10-14-6-5-7-16(23)20(26)17(24)9-8-12(2)13(3)28-21(27)19(14)18(25)11-15/h5-6,8-13,16,20,22-23,25-26H,4,7H2,1-3H3/b6-5+,9-8-/t12-,13+,16+,20+/m1/s1

> <INCHI_KEY>
MWUFVYLAWAXDHQ-HMNLTAHHSA-N

> <FORMULA>
C21H27NO6

> <MOLECULAR_WEIGHT>
389.448

> <EXACT_MASS>
389.183837593

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
41.34267488842532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R,8S,9S)-14-(ethylamino)-8,9,16-trihydroxy-3,4-dimethyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7-dione

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.924143797666667

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.421297898794926

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.860971089870846

> <JCHEM_PKA_STRONGEST_BASIC>
2.9776926214559505

> <JCHEM_POLAR_SURFACE_AREA>
116.09

> <JCHEM_REFRACTIVITY>
109.71959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,8S,9S)-14-(ethylamino)-8,9,16-trihydroxy-3,4-dimethyl-4,8,9,10-tetrahydro-3H-2-benzoxacyclotetradecine-1,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$