GK1
  Mrv0541 02241213402D          

 26 29  0  0  0  0            999 V2000
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   -2.0250    3.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    2.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019    1.8853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824    2.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    1.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -0.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -1.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -2.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -0.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -2.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
 10  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 19  2  0  0  0  0
 20 26  1  0  0  0  0
 21 20  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07832

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(NC2=CC=NC3=CC(=CC=C23)C2=CSC(C=O)=N2)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22)

> <INCHI_KEY>
VKQPTVJDZIILPG-UHFFFAOYSA-N

> <FORMULA>
C20H15N3O2S

> <MOLECULAR_WEIGHT>
361.417

> <EXACT_MASS>
361.088497429

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4961691700839012

> <JCHEM_AVERAGE_POLARIZABILITY>
38.6713564707092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.851290797666667

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.40276918242508

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.041622566130087

> <JCHEM_PKA_STRONGEST_BASIC>
6.9949234532979725

> <JCHEM_POLAR_SURFACE_AREA>
75.11

> <JCHEM_REFRACTIVITY>
101.5082

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07832

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde

$$$$