5287846
  -OEChem-02092012113D

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   -5.3005   -0.1400    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220   -1.3696   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5888   -0.4748   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    1.5029   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -0.7054   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    0.9130   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -0.1877   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   -1.0028   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338    1.2875   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -2.2459   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370   -0.1832   -1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   -0.2919    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -0.0497    2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02205

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(O)[C@@H]1CC2=C(O1)C=C1OC(=O)C(=CC1=C2)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m0/s1

> <INCHI_KEY>
JCDLLLXYAICSQV-INIZCTEOSA-N

> <FORMULA>
C19H22O4

> <MOLECULAR_WEIGHT>
314.3756

> <EXACT_MASS>
314.151809192

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.040997586715717e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
35.05039905342674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.300159656333334

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.29680539467891

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1063773203674443

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
88.96780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$