Mrv0541 08221313352D          

 57 58  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DBSALT000005

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.[H]\C(=C(/[H])C(O)=O)C(O)=O.[H]\C(CN(C)C)=C(\[H])C(O)=NC1=C(O[C@@]2([H])CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25ClFN5O3.2C4H4O4/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15;2*5-3(6)1-2-4(7)8/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29);2*1-2H,(H,5,6)(H,7,8)/b4-3+;2*2-1-/t16-;;/m0../s1

> <INCHI_KEY>
USNRYVNRPYXCSP-JUGPPOIOSA-N

> <FORMULA>
C32H33ClFN5O11

> <MOLECULAR_WEIGHT>
718.083

> <EXACT_MASS>
717.184912835

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980517748256634

> <JCHEM_AVERAGE_POLARIZABILITY>
50.53724109471652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enimidic acid; bis((2Z)-but-2-enedioic acid)

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.3724295887611713

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.41014419648155

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.498081824559873

> <JCHEM_PKA_STRONGEST_BASIC>
14.90933215315399

> <JCHEM_POLAR_SURFACE_AREA>
92.10000000000001

> <JCHEM_REFRACTIVITY>
132.1355

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000005

> <NAME>
Afatinib dimaleate

> <DRUG_DRUGBANK_ID>
DB08916

> <DRUG_NAME>
Afatinib

> <CAS_NUMBER>
850140-73-7

> <UNII>
V1T5K7RZ0B

$$$$