Mrv1652310201622572D          

 30 34  0  0  0  0            999 V2000
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   -3.4130    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11885

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(OC3=CC=C4NC(C)=CC4=C3F)C=CN=C2C=C1OCC1(N)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22FN3O3/c1-13-9-15-16(27-13)3-4-19(22(15)24)30-18-5-8-26-17-11-21(20(28-2)10-14(17)18)29-12-23(25)6-7-23/h3-5,8-11,27H,6-7,12,25H2,1-2H3

> <INCHI_KEY>
KSMZEXLVHXZPEF-UHFFFAOYSA-N

> <FORMULA>
C23H22FN3O3

> <MOLECULAR_WEIGHT>
407.445

> <EXACT_MASS>
407.164519743

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.94772541318282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl}oxy)methyl]cyclopropan-1-amine

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.349219817

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.647487393771506

> <JCHEM_PKA_STRONGEST_BASIC>
9.394561630122324

> <JCHEM_POLAR_SURFACE_AREA>
82.39

> <JCHEM_REFRACTIVITY>
110.6497

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl}oxy)methyl]cyclopropan-1-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11885

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Anlotinib

> <SYNONYMS>
1-((4-(4-fluoro-2-methyl-1h-indol-5-yloxy)-6-methoxyquinolin-7-yloxy)methyl)cyclopropan-amine; Catequentinib

> <SALTS>
Anlotinib hydrochloride

$$$$