107985
  -OEChem-10051722393D

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    0.4371    2.1792   -0.1266 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    1.0305   -0.3010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4893    0.6112    0.3098 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8500   -0.0776    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1890    0.4512    2.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997   -1.4616    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12025

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1

> <INCHI_KEY>
DFBIRQPKNDILPW-CIVMWXNOSA-N

> <FORMULA>
C20H24O6

> <MOLECULAR_WEIGHT>
360.406

> <EXACT_MASS>
360.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.144387451074806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-17-one

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.3276725586666664

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.30460978611875

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.54275367923714

> <JCHEM_PKA_STRONGEST_BASIC>
-3.79249501560952

> <JCHEM_POLAR_SURFACE_AREA>
84.12

> <JCHEM_REFRACTIVITY>
87.26059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-isopropyl-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-17-one

> <JCHEM_VEBER_RULE>
0

$$$$