Mrv1909 01262017232D          

 35 37  0  0  0  0            999 V2000
    2.2984    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    1.7388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339    1.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    2.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    2.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661    1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821    2.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978    1.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843    0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7954    0.8160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852   -0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397    0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226    0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    2.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199   -0.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165   -1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -0.4037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -2.0573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612   -2.0533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432   -0.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974   -1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828   -0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 16  2  0  0  0  0
 15  9  2  0  0  0  0
  9  6  1  0  0  0  0
  6 10  1  0  0  0  0
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  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 22  1  0  0  0  0
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 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001109

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H19ClN4O4.CH4O3S/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;1-5(2,3)4/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28);1H3,(H,2,3,4)

> <INCHI_KEY>
HWLFIUUAYLEFCT-UHFFFAOYSA-N

> <FORMULA>
C22H23ClN4O7S

> <MOLECULAR_WEIGHT>
522.96

> <EXACT_MASS>
522.097598

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.024737492758345067

> <JCHEM_AVERAGE_POLARIZABILITY>
42.285729644119165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.5216067953333337

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <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>
0

> <ALOGPS_SOLUBILITY>
6.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tasimelteon

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001109

> <NAME>
Lenvatinib mesylate

> <DRUG_DRUGBANK_ID>
DB09078

> <DRUG_NAME>
Lenvatinib

> <CAS_NUMBER>
857890-39-2

> <UNII>
3J78384F61

$$$$