685
  Mrv0541 02241213162D          

 29 31  0  0  0  0            999 V2000
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   -3.0219   -1.6424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7364   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509   -1.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5930   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930   -2.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248   -1.5655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -0.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -1.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -1.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -1.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    0.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518    2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    3.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    2.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -0.3712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -1.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 29  1  6  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  6  2  0  0  0  0
  8 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 21 20  2  0  0  0  0
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 25 27  2  0  0  0  0
 28 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07194

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(CO)NC(=O)C1=C(C)N=C(S1)C1=NC(NC2=CC(C)=CC(C)=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1

> <INCHI_KEY>
PEGXADGTBNRSGV-ZDUSSCGKSA-N

> <FORMULA>
C20H23N5O2S

> <MOLECULAR_WEIGHT>
397.494

> <EXACT_MASS>
397.157245695

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.915606652219606e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
43.45183219167632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.3293023490000007

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.92824858622089

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.12499618754962

> <JCHEM_PKA_STRONGEST_BASIC>
0.2261976270118342

> <JCHEM_POLAR_SURFACE_AREA>
100.03

> <JCHEM_REFRACTIVITY>
120.23669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07194

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide

$$$$