Mrv1902 02111916182D          

 37 39  0  0  0  0            999 V2000
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    1.4451    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8557    1.4281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0193   -0.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0291   -1.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002837

> <DATABASE_NAME>
drugbank

> <SMILES>
O.COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C26H29Cl2N5O3.H2O/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27;/h11-14,16H,4-10H2,1-3H3,(H,30,31);1H2

> <INCHI_KEY>
BXPOSPOKHGNMEP-UHFFFAOYSA-N

> <FORMULA>
C26H31Cl2N5O4

> <MOLECULAR_WEIGHT>
548.47

> <EXACT_MASS>
547.1753099

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
56.14228696551167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile hydrate

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.087721830999999

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.47738759107435

> <JCHEM_PKA_STRONGEST_BASIC>
8.028862312386158

> <JCHEM_POLAR_SURFACE_AREA>
82.88000000000002

> <JCHEM_REFRACTIVITY>
142.12089999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bosutinib monohydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002837

> <NAME>
Bosutinib monohydrate

> <DRUG_DRUGBANK_ID>
DB06616

> <DRUG_NAME>
Bosutinib

> <CAS_NUMBER>
918639-08-4

> <UNII>
844ZJE6I55

$$$$