Mrv0541 05041406042D          

 29 31  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  2  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 21  7  2  0  0  0  0
 21 15  1  0  0  0  0
 22 11  1  0  0  0  0
 22 14  1  0  0  0  0
 23  1  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24  5  1  0  0  0  0
 24  7  1  0  0  0  0
 24 16  1  0  0  0  0
 25  6  1  0  0  0  0
  9 26  1  6  0  0  0
 27 16  2  0  0  0  0
 28 17  2  0  0  0  0
  9 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12241

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CO)CN1C=NC2=C(C1=O)C(NC1=C(F)C=C(I)C=C1)=C(F)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1

> <INCHI_KEY>
RCLQNICOARASSR-SECBINFHSA-N

> <FORMULA>
C17H15F2IN4O4

> <MOLECULAR_WEIGHT>
504.2267

> <EXACT_MASS>
504.010604818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00016769001997004034

> <JCHEM_AVERAGE_POLARIZABILITY>
40.92965899128634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methyl-3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-4,7-dione

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
0.37877269066666674

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.970420527162435

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.496048139490705

> <JCHEM_PKA_STRONGEST_BASIC>
3.1802943115680478

> <JCHEM_POLAR_SURFACE_AREA>
105.47

> <JCHEM_REFRACTIVITY>
116.6259

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12241

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TAK-733

> <SYNONYMS>
(R)-3-(2,3-DIHYDROXYPROPYL)-6-FLUORO-5-(2-FLUORO-4-IODOPHENYLAMINO)-8-METHYLPYRIDO(2,3-D)PYRIMIDINE-4,7(3H,8H)-DIONE; 3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione

$$$$