LIH
  Mrv0541 02231216532D          

 25 28  0  0  0  0            999 V2000
    0.3072   -1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    2.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    2.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    2.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -3.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -3.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -1.8544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    3.0956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    0.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -1.8544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -4.3294    0.0000 N   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 24  1  0  0  0  0
  3 19  2  0  0  0  0
  3 20  1  0  0  0  0
  3 25  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 13  1  0  0  0  0
  7 21  2  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03351

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CNC2=CC=CC3=NC=CC=C23)C=NC2=NC(N)=NC(N)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)

> <INCHI_KEY>
KMSATRJZEXNGDP-UHFFFAOYSA-N

> <FORMULA>
C18H17N7

> <MOLECULAR_WEIGHT>
331.3745

> <EXACT_MASS>
331.154543579

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.013517373704782456

> <JCHEM_AVERAGE_POLARIZABILITY>
35.56608466084717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-6-{[(quinolin-5-yl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.016113599

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.13682798597462

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.059939218637055

> <JCHEM_PKA_STRONGEST_BASIC>
5.117897383635714

> <JCHEM_POLAR_SURFACE_AREA>
115.63

> <JCHEM_REFRACTIVITY>
101.6456

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03351

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02031

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sri-9439

$$$$