10317383
  -OEChem-10051722433D

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    5.6700   -0.7158   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    1.2840    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222    1.7393    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0792   -0.1529    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2230   -2.3259    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12252

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OKRSVUYYCJPECG-LFGMFVMYSA-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@@]3(O)C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-8(2)18-12(26-18)13-20(27-13)16(3)5-4-9-10(7-24-14(9)21)17(16,23)6-11-19(20,25-11)15(18)22/h8,11-13,15,22-23H,4-7H2,1-3H3/t11-,12-,13-,15+,16-,17+,18-,19+,20+/m0/s1

> <INCHI_KEY>
OKRSVUYYCJPECG-LFGMFVMYSA-N

> <FORMULA>
C20H24O7

> <MOLECULAR_WEIGHT>
376.405

> <EXACT_MASS>
376.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.80071166237492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4S,5S,7R,8R,9S,11S,13R)-8,13-dihydroxy-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>
0.45

> <JCHEM_LOGP>
0.251486247666667

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.767024253615123

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.065839039515106

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4489127215772992

> <JCHEM_POLAR_SURFACE_AREA>
104.35

> <JCHEM_REFRACTIVITY>
88.59109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5S,7R,8R,9S,11S,13R)-8,13-dihydroxy-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

$$$$