11950170
  -OEChem-07192102163D

 58 62  0     0  0  0  0  0  0999 V2000
    2.0871    3.3251    0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576    3.0354   -0.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -2.1428    0.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383    0.1779    0.4795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882    1.6247   -0.3277 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    0.7634   -0.5253 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -4.1422    0.3440 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -3.4576   -0.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   -0.7354   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801   -0.8596    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -2.6973    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030    0.5663   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -2.8126   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502    1.3730    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383   -3.8023    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -2.2455   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840    0.4883   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837    2.5112    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468   -3.6963    1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -4.2705    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8422   -1.8345   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6995    0.7305   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    2.3674    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    3.4700    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -2.6498   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203    3.7686    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256    0.1361    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1863   -0.6250   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1326   -1.6417   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614   -0.3576   -1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    2.0176   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822    2.0223   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995    4.7219    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    4.8712    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464   -2.6888    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632    1.3980   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116   -1.4808   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -4.0423    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -5.0434    2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357   -2.8509   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594    1.7253   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    1.3811   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -0.0182   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -1.9742   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908    3.9169    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058    0.9532    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971   -0.0550    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653   -0.7570    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2519   -0.8059   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339   -1.5630   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251   -0.3630   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045   -4.8326    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7999   -2.4881   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1816    1.6750   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    5.5844    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    5.8457    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16703

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NC(=O)COC1=CC=CC(=C1)C1=NC2=C(C=CC=C2)C(NC2=CC=C3NN=CC3=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)

> <INCHI_KEY>
GKHIVNAUVKXIIY-UHFFFAOYSA-N

> <FORMULA>
C26H24N6O2

> <MOLECULAR_WEIGHT>
452.518

> <EXACT_MASS>
452.196074037

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0012101238768893454

> <JCHEM_AVERAGE_POLARIZABILITY>
49.54614877463392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-{4-[(1H-indazol-5-yl)amino]quinazolin-2-yl}phenoxy)-N-(propan-2-yl)acetamide

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.646330507666667

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.824954927159117

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.075225159821455

> <JCHEM_PKA_STRONGEST_BASIC>
4.1074311691529815

> <JCHEM_POLAR_SURFACE_AREA>
104.82

> <JCHEM_REFRACTIVITY>
141.4605

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy}-N-isopropylacetamide

> <JCHEM_VEBER_RULE>
0

$$$$