25017411
  -OEChem-10051722363D

 52 56  0     0  0  0  0  0  0999 V2000
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   -2.9653   -2.1325   -0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890    0.2694   -1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7091   -1.3420   -1.2094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    2.8150    0.8581 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318   -1.1245    1.2437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8594   -0.3301   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1805    0.3639    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7314   -0.6358    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6340    0.4792    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -0.0266    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -0.9141   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    1.2194    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    1.6066    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -0.5528   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    0.7004   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258    1.0897   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669   -0.1675   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533   -0.8704    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    2.3342   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482   -0.1070   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    0.2211   -1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471   -0.6078    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006    3.1522    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566   -0.0090   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176   -1.2055    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -0.8095    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -3.2129    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961   -0.7412    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1950    1.4084    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0001    0.0808   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2504   -1.5868    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4425   -0.2609    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8247    1.2847    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074    0.9458   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5756   -1.8617   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0088   -2.0307   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    1.9045    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -1.2575   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    2.6749   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    0.4902   -1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581   -1.6212    2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026    4.1376    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   -1.7544    2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980   -1.0723    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -3.3880    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3446   -3.0078    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -4.1135   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8792   -0.2635    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8854   -1.7961    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1735   -0.2699   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11885

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$