LII
  Mrv0541 02231216392D          

 25 27  0  0  0  0            999 V2000
   -1.2250   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105   -1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105   -1.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474    1.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    1.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    1.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    1.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539   -0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394    0.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    0.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -1.9448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    0.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618    0.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 21  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03060

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(\C=C/C2=C(C)C3=C(N)N=C(N)N=C3N=C2)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h4-9H,1-3H3,(H4,19,20,21,22,23)/b5-4-

> <INCHI_KEY>
WNDJHUNKXPAREB-PLNGDYQASA-N

> <FORMULA>
C18H19N5O2

> <MOLECULAR_WEIGHT>
337.3758

> <EXACT_MASS>
337.153874877

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007785546217774169

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54103238851479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.685706203

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.06282239872622

> <JCHEM_PKA_STRONGEST_BASIC>
2.6417905203097694

> <JCHEM_POLAR_SURFACE_AREA>
109.17

> <JCHEM_REFRACTIVITY>
101.29909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03060

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02032

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sri-9662

$$$$