Mrv1909 05201915082D          

 31 34  0  0  1  0            999 V2000
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    7.0380   -2.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -3.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4505   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -2.7666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -4.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7467   -4.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1774   -3.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB15281

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=CC=C1NC1=NC=CC(=N1)C1=CC(=O)N(C=C1)[C@H](CO)C1=CC(F)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1

> <INCHI_KEY>
RZUOCXOYPYGSKL-GOSISDBHSA-N

> <FORMULA>
C21H18ClFN6O2

> <MOLECULAR_WEIGHT>
440.86

> <EXACT_MASS>
440.1163797

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
43.59114191340116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-{2-[(1-methyl-1H-pyrazol-5-yl)amino]pyrimidin-4-yl}-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.695524162000001

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.9564608456162

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198344424533863

> <JCHEM_PKA_STRONGEST_BASIC>
3.0501084768346547

> <JCHEM_POLAR_SURFACE_AREA>
96.17

> <JCHEM_REFRACTIVITY>
125.79649999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15281

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ravoxertinib

> <SYNONYMS>
Ravoxertinib

$$$$