71166
  -OEChem-10051720353D

 48 51  0     0  0  0  0  0  0999 V2000
    0.0073   -1.6400    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    0.3937   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    0.3983    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4747   -1.2381    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709   -1.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6482    2.8770   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6481    2.8774    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561    0.5472   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.5484    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940   -0.8224   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906   -0.8215    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -0.0061   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.0084    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084    0.9455   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066    0.9480    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8983    1.4840   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969    1.4842    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582   -1.7526   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539   -1.7508    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -1.3568   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -1.3537    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4511   -0.3018    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4481   -0.3029   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2189    1.0586    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171    1.0577   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -0.4132   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8559   -0.8053    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8524   -0.8078   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196    1.9926   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    1.9938    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -2.8167   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833   -2.8151    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -2.1606   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932   -2.1572    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0413    1.7671    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0402    1.7654   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001    1.3986   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    1.4033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8817   -1.9000    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3844   -0.4563    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3873   -0.4547   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3814   -0.4592   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3839   -0.4578    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8771   -1.9025   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    3.2580   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4320    3.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324    3.5173    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    3.2589    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  2 37  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  3 38  1  0  0  0  0
  4 10  2  0  0  0  0
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  5 23  1  0  0  0  0
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 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04452

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HOUSDILKOJMENG-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$