9823820
  -OEChem-08231918343D

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   -4.3370    0.5259   -0.4745 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -2.9144   -0.8142 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047    2.3750    1.8664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9936    0.7972   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8057   -0.4569   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1070    0.6663   -1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670    0.4311    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559    0.2462    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    0.3900   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -0.1866    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926   -0.8500    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -0.3271    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -1.3506    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085   -1.6770   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    0.1012   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -0.4756    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    0.4363    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    0.9087    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730    0.0996   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -1.1793   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -2.6251    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179   -3.3599   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    2.2454    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285    1.2186   -2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB09078

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WOSKHXYHFSIKNG-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=C(C=C2C(OC3=CC=C(NC(=O)NC4CC4)C(Cl)=C3)=CC=NC2=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)

> <INCHI_KEY>
WOSKHXYHFSIKNG-UHFFFAOYSA-N

> <FORMULA>
C21H19ClN4O4

> <MOLECULAR_WEIGHT>
426.86

> <EXACT_MASS>
426.1094828

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.28654041441733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxamide

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.5216067953333337

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.421803046437034

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.369414766369108

> <JCHEM_PKA_STRONGEST_BASIC>
5.404318590638682

> <JCHEM_POLAR_SURFACE_AREA>
115.57000000000002

> <JCHEM_REFRACTIVITY>
112.2141

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lenvatinib

> <JCHEM_VEBER_RULE>
0

$$$$