6445562
  -OEChem-12101720503D

 56 58  0     0  0  0  0  0  0999 V2000
    2.5915   -3.4358   -3.0401 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -5.5947   -1.0659 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    3.9404   -1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -0.7192    0.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217   -0.5441    1.1916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377    1.4124    0.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889    3.2654   -0.4493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5468   -2.4118    0.1661 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017   -0.1511    1.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    1.5298    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    2.8017   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    0.7438    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264    1.8790   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    1.0776    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621    3.1327   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    3.5821   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    1.2189    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    2.4755   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -1.8209    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    0.1841    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    5.2117   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1572   -1.2252    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -1.9819   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -2.9437    1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605    0.0640    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -1.0437    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748    0.4630    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -3.2518   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418   -4.2135    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    5.6326   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876   -4.3676   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9969   -2.6017    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975   -2.3082   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    0.1007    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    4.5621   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -0.5215    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487    2.0600   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0909    2.9127   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    5.1690    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    5.9430   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6576   -0.3284    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4759   -1.3363    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -1.1204   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -2.8392    2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357    0.8895    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846   -1.8632    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679   -5.0823    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829    6.6114    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252    5.6816   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721    4.9009    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2839   -3.5210   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5415   -1.7641   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4449   -3.1742   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05524

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC2=C(C=C1NC(=O)\C=C\CN(C)C)C(NC1=CC(Cl)=C(F)C=C1)=C(C=N2)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+

> <INCHI_KEY>
WVUNYSQLFKLYNI-AATRIKPKSA-N

> <FORMULA>
C24H23ClFN5O2

> <MOLECULAR_WEIGHT>
467.93

> <EXACT_MASS>
467.1524309

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
47.608646939664354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.181419483333334

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.344646987432974

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.553527675262568

> <JCHEM_PKA_STRONGEST_BASIC>
8.806084651841982

> <JCHEM_POLAR_SURFACE_AREA>
90.28

> <JCHEM_REFRACTIVITY>
129.1058

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pelitinib

> <JCHEM_VEBER_RULE>
0

$$$$