3032325
  -OEChem-10051723003D

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    0.4077   -0.5268    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8839   -0.3956    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5512   -0.3021    1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5506   -0.3696   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407    0.2764    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -0.1779    1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9400   -0.2456   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350    0.1799    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349   -0.1497    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT001389

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC\C(=C(\CC)C1=CC=C(OP(O)(O)=O)C=C1)C1=CC=C(OP(O)(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17+

> <INCHI_KEY>
NLORYLAYLIXTID-ISLYRVAYSA-N

> <FORMULA>
C18H22O8P2

> <MOLECULAR_WEIGHT>
428.314

> <EXACT_MASS>
428.078991664

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.92511796778173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(3E)-4-[4-(phosphonooxy)phenyl]hex-3-en-3-yl]phenoxy}phosphonic acid

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.8861524566666663

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.0903490356652834

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4882986474952684

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
104.98639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fosfestrol

> <JCHEM_VEBER_RULE>
0

$$$$