46203140
  -OEChem-11302214453D

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    1.5112   -0.0179   -0.7264 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4280    1.7637   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9713   -0.7553   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17260

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12C[C@@H]3O[C@@]33[C@H](OCOP(O)(O)=O)[C@]4(O[C@H]4[C@@H]4O[C@]34[C@@]1(C)CCC1=C2COC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H27O10P/c1-9(2)19-14(30-19)15-21(31-15)18(3)5-4-10-11(7-26-16(10)22)12(18)6-13-20(21,29-13)17(19)27-8-28-32(23,24)25/h9,12-15,17H,4-8H2,1-3H3,(H2,23,24,25)/t12-,13-,14-,15-,17+,18-,19-,20+,21+/m0/s1

> <INCHI_KEY>
QROUIGQWVUTWFM-RWBWCDHPSA-N

> <FORMULA>
C21H27O10P

> <MOLECULAR_WEIGHT>
470.411

> <EXACT_MASS>
470.134184067

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.033444371191115804

> <JCHEM_AVERAGE_POLARIZABILITY>
44.60092518420748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-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-8-yl]oxy}methoxy)phosphonic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.2672319613333334

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.514580619444508

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.456705245334948

> <JCHEM_PKA_STRONGEST_BASIC>
-3.690445690048409

> <JCHEM_POLAR_SURFACE_AREA>
139.88000000000002

> <JCHEM_REFRACTIVITY>
103.98649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-7-isopropyl-1-methyl-17-oxo-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-8-yl]oxy}methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$