PFA
  Mrv0541 02231216452D          

 27 29  0  0  0  0            999 V2000
    3.5054    0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344   -2.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248    1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -0.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03181

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=CC(OC2=C(C)C=C(C=C2C)N2N=CC(=O)NC2=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26)

> <INCHI_KEY>
RXQAVKWRCZYGMV-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O4

> <MOLECULAR_WEIGHT>
367.3984

> <EXACT_MASS>
367.153206175

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8255994843812029

> <JCHEM_AVERAGE_POLARIZABILITY>
38.560223806512184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[4-hydroxy-3-(propan-2-yl)phenoxy]-3,5-dimethylphenyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
4.518153897666666

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.190712411358291

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.326718803378947

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6790781314854053

> <JCHEM_POLAR_SURFACE_AREA>
91.23

> <JCHEM_REFRACTIVITY>
101.19109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03181

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02554

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-(4-Hydroxy-3-Isopropyl-Phenoxy)-3,5-Dimethyl-Phenyl]-2h-[1,2,4]Triazine-3,5-Dione

$$$$