Mrv1909 02092019522D          

 26 29  0  0  0  0            999 V2000
    0.5746    1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303    1.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103    2.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    2.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    1.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495   -0.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    0.2587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203   -0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -0.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -2.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048   -1.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
 25  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
 12  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
 10  9  1  0  0  0  0
 13  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 21 11  1  0  0  0  0
 24 13  1  0  0  0  0
 15 14  1  0  0  0  0
 19 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 23 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 26 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07594

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(O)C=C(O)C(=C1)C1=C(C(C)=NN1)C1=CC2=C(OCCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)

> <INCHI_KEY>
OWPMENVYXDJDOW-UHFFFAOYSA-N

> <FORMULA>
C20H20N2O4

> <MOLECULAR_WEIGHT>
352.3838

> <EXACT_MASS>
352.142307138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006365955514255469

> <JCHEM_AVERAGE_POLARIZABILITY>
37.26390396490488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.4872437609999998

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.517981915066539

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.214943799821523

> <JCHEM_PKA_STRONGEST_BASIC>
3.0696375036404886

> <JCHEM_POLAR_SURFACE_AREA>
87.60000000000001

> <JCHEM_REFRACTIVITY>
99.04820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07594

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CCT-018159

$$$$