Mrv1652306031609362D          

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M  END
> <DATABASE_ID>
CHEM045714

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O.CC1=CC=C(C=C1)S(O)(=O)=O.CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H26ClFN4O4S.2C7H8O3S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2*2-5H,1H3,(H,8,9,10)

> <INCHI_KEY>
UWYXLGUQQFPJRI-UHFFFAOYSA-N

> <FORMULA>
C43H42ClFN4O10S3

> <MOLECULAR_WEIGHT>
925.46

> <EXACT_MASS>
924.173563

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
60.79374868469914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(4-methylbenzene-1-sulfonic acid); N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-(5-{[(2-methanesulfonylethyl)amino]methyl}furan-2-yl)quinazolin-4-amine

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.6385087983333335

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.436491865676707

> <JCHEM_PKA_STRONGEST_BASIC>
7.262927927247154

> <JCHEM_POLAR_SURFACE_AREA>
106.35

> <JCHEM_REFRACTIVITY>
152.41719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lapatinib; bis(toluenesulfonic acid)

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lapatinib Ditosylate

> <CAS>
388082-77-7

$$$$