Mrv1718008081811132D          

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   -2.0974    1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6675    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0163    0.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3690   -1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661   -1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9387   -1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165   -1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5235   -0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    0.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128    1.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393   -0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546   -0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
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  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
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  2 39  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13125

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCO[C@@H](C)C1=C(OC)C(=CC=C1)C1=CSC(NC(=O)C2=CC(Cl)=C(\C=C(/C)C(O)=O)C(Cl)=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32Cl2N2O5S/c1-5-6-7-8-12-38-18(3)20-10-9-11-21(26(20)37-4)25-16-39-29(32-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,35,36)(H,32,33,34)/b17-13+/t18-/m0/s1

> <INCHI_KEY>
NOZIJMHMKORZBA-KJCUYJGMSA-N

> <FORMULA>
C29H32Cl2N2O5S

> <MOLECULAR_WEIGHT>
591.54

> <EXACT_MASS>
590.1408987

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
63.727511897909736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-{2,6-dichloro-4-[(4-{3-[(1S)-1-(hexyloxy)ethyl]-2-methoxyphenyl}-1,3-thiazol-2-yl)carbamoyl]phenyl}-2-methylprop-2-enoic acid

> <ALOGPS_LOGP>
6.94

> <JCHEM_LOGP>
8.555446220666667

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.600749424812163

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0234025238943443

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2417193548725942

> <JCHEM_POLAR_SURFACE_AREA>
97.75

> <JCHEM_REFRACTIVITY>
157.53070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-{2,6-dichloro-4-[(4-{3-[(1S)-1-(hexyloxy)ethyl]-2-methoxyphenyl}-1,3-thiazol-2-yl)carbamoyl]phenyl}-2-methylprop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13125

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lusutrombopag

> <SYNONYMS>
Lusutrombopag

> <PRODUCTS>
Mulpleta

$$$$