Mrv1572004221605222D          

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M  END
> <DATABASE_ID>
CHEM019036

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(CC(O)=O)C(O)=O.[H]\C(C1=C(C)C(C(O)=NCCN(CC)CC)C(C)=N1)=C1\C(O)=NC2=C1C=C(F)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H27FN4O2.C4H6O5/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;5-2(4(8)9)1-3(6)7/h7-8,11-12,20H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);2,5H,1H2,(H,6,7)(H,8,9)/b17-12-;

> <INCHI_KEY>
GFZBJFWXHCSNPX-HBPAQXCTSA-N

> <FORMULA>
C26H33FN4O7

> <MOLECULAR_WEIGHT>
532.569

> <EXACT_MASS>
532.233327582

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
44.920295187387445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxybutanedioic acid; N-[2-(diethylamino)ethyl]-5-{[(3Z)-5-fluoro-2-hydroxy-3H-indol-3-ylidene]methyl}-2,4-dimethyl-3H-pyrrole-3-carboximidic acid

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
-0.4636496046911729

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
1.703613757006814

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.2385199554599255

> <JCHEM_PKA_STRONGEST_BASIC>
15.04481202865442

> <JCHEM_POLAR_SURFACE_AREA>
80.78

> <JCHEM_REFRACTIVITY>
116.65929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(diethylamino)ethyl]-5-{[(3Z)-5-fluoro-2-hydroxyindol-3-ylidene]methyl}-2,4-dimethyl-3H-pyrrole-3-carboximidic acid; malic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sunitinib malate

> <CAS>
341031-54-7

$$$$