20843156
  -OEChem-10051720563D

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M  END
> <DATABASE_ID>
DB07113

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(OC2=C(C=C(C=C2)C2=C(N)N=C(N)N=C2CC)N(CCCOC)C1=O)C1=CC(F)=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)/t21-/m0/s1

> <INCHI_KEY>
KHZQOXQOUCGGGA-NRFANRHFSA-N

> <FORMULA>
C24H25F2N5O3

> <MOLECULAR_WEIGHT>
469.4838

> <EXACT_MASS>
469.192546101

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9832913956087528

> <JCHEM_AVERAGE_POLARIZABILITY>
47.5089405693672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.024510179333334

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.24602325656021

> <JCHEM_PKA_STRONGEST_BASIC>
7.774410326905801

> <JCHEM_POLAR_SURFACE_AREA>
116.59

> <JCHEM_REFRACTIVITY>
125.3198

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$