NSC
  Mrv0541 02231217412D          

 28 31  0  0  0  0            999 V2000
    1.1656   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -2.5406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -1.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    0.3469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -0.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.3469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    1.1719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8814   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8814   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669   -1.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04452

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC2=CC=C(NC(=O)NC3=CC4=C(C=C3)N=C(C)C=C4N)C=C2C(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)

> <INCHI_KEY>
HOUSDILKOJMENG-UHFFFAOYSA-N

> <FORMULA>
C21H20N6O

> <MOLECULAR_WEIGHT>
372.4231

> <EXACT_MASS>
372.169859292

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9591192692535233

> <JCHEM_AVERAGE_POLARIZABILITY>
39.976057109903415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(4-amino-2-methylquinolin-6-yl)urea

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.038852901666666

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.008552328607315

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.51854209249237

> <JCHEM_PKA_STRONGEST_BASIC>
9.074990023582552

> <JCHEM_POLAR_SURFACE_AREA>
118.94999999999999

> <JCHEM_REFRACTIVITY>
112.4792

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04452

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02388

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aminoquinuride

> <SYNONYMS>
Aminoquinuride

$$$$