Mrv1909 02092017112D          

 23 25  0  0  0  0            999 V2000
   -0.3880    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026   -1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -1.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -0.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8255    0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
 13  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
 10  9  2  0  0  0  0
 15  9  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02205

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02205

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00760

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(+)-Rutamarin alcohol

> <SYNONYMS>
(+)-Chalepin

$$$$