LIB
  Mrv0541 02241213512D          

 33 35  0  0  0  0            999 V2000
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    0.2618    1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -1.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -0.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -2.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197    0.2395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -1.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -0.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -1.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    2.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8816   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7230   -0.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
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 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 33  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08095

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(NC1=NC=CC(=N1)N(C(=O)NC1=CC=CC=C1Cl)C1=CC=C(OC)C=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1

> <INCHI_KEY>
ZWYFTKPEHRQCCW-HNNXBMFYSA-N

> <FORMULA>
C23H26ClN5O3

> <MOLECULAR_WEIGHT>
455.937

> <EXACT_MASS>
455.17241743

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.949908122349563e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
46.37985903039363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-chlorophenyl)-1-(2-{[(2S)-3-hydroxy-3-methylbutan-2-yl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
4.333189114000001

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.028762121684476

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.609421441698704

> <JCHEM_PKA_STRONGEST_BASIC>
2.545571604523404

> <JCHEM_POLAR_SURFACE_AREA>
99.61000000000001

> <JCHEM_REFRACTIVITY>
127.10000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08095

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA

$$$$