Mrv1652310201622522D          

 33 38  0  0  0  0            999 V2000
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   -4.5336   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5121   -1.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3406   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266   -1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0862   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11832

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(COC2=CC=C3N(C=NC3=C2)C2=CC=C3C=CC=C(N4CCC(N)CC4)C3=N2)COC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3

> <INCHI_KEY>
DYNHJHQFHQTFTP-UHFFFAOYSA-N

> <FORMULA>
C26H29N5O2

> <MOLECULAR_WEIGHT>
443.551

> <EXACT_MASS>
443.232125194

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.857749137299606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-{5-[(3-methyloxetan-3-yl)methoxy]-1H-1,3-benzodiazol-1-yl}quinolin-8-yl)piperidin-4-amine

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.277266372666668

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.02850854999577

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
138.6521

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
crenolanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11832

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Crenolanib

> <SYNONYMS>
Crenolanib

> <SALTS>
Crenolanib besylate

$$$$