Mrv1652306231717442D          

 36 38  0  0  0  0            999 V2000
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   -0.9208    0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -0.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374   -0.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -0.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    1.2249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958    0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    1.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    2.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -0.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    1.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5416   -0.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    2.6999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166   -1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2208    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -2.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
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  6  2  2  0  0  0  0
  7  4  1  0  0  0  0
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  9  5  2  0  0  0  0
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 12  6  1  0  0  0  0
 13 10  2  0  0  0  0
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 33 35  1  0  0  0  0
 35 17  2  0  0  0  0
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 10 12  1  0  0  0  0
  7  9  1  0  0  0  0
 24 14  2  0  0  0  0
 33 30  2  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002512

> <DATABASE_NAME>
drugbank

> <SMILES>
O.C[C@H](O)C(O)=O.CN1CCN(CC1)C1=CC=C2N=C(NC2=C1)C1=C(N)C2=C(NC1=O)C=CC=C2F

> <INCHI_IDENTIFIER>
InChI=1S/C21H21FN6O.C3H6O3.H2O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29;1-2(4)3(5)6;/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29);2,4H,1H3,(H,5,6);1H2/t;2-;/m.0./s1

> <INCHI_KEY>
QDPVYZNVVQQULH-TYOUJGAFSA-N

> <FORMULA>
C24H29FN6O5

> <MOLECULAR_WEIGHT>
500.531

> <EXACT_MASS>
500.218346221

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
42.500575178337684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxypropanoic acid 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1,2-dihydroquinolin-2-one hydrate

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.347171321286154

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.493808770735708

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.559666908639397

> <JCHEM_PKA_STRONGEST_BASIC>
7.865825992449366

> <JCHEM_POLAR_SURFACE_AREA>
90.28

> <JCHEM_REFRACTIVITY>
112.3639

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dovitinib (α)-lactate hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002512

> <NAME>
Dovitinib lactate hydrate

> <DRUG_DRUGBANK_ID>
DB05928

> <DRUG_NAME>
Dovitinib

> <CAS_NUMBER>
915769-50-5

> <UNII>
69VKY8P7EA

$$$$