3BA
  Mrv0541 02241213092D          

 26 28  0  0  0  0            999 V2000
   -1.8271   -1.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -0.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -2.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182   -2.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    2.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    3.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416   -1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416   -0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -1.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -1.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705   -0.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    0.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982    0.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    1.9071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    3.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
 11 18  1  0  0  0  0
 11 22  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 25  2  0  0  0  0
 15 26  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07042

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=NC2=NC(N)=C(C=C2C(NCCC2=CNC=N2)=N1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N8O/c1-17(2,3)16-24-14(21-5-4-9-7-20-8-22-9)11-6-10(13(19)26)12(18)23-15(11)25-16/h6-8H,4-5H2,1-3H3,(H2,19,26)(H,20,22)(H3,18,21,23,24,25)

> <INCHI_KEY>
XESUNWBIAADLPI-UHFFFAOYSA-N

> <FORMULA>
C17H22N8O

> <MOLECULAR_WEIGHT>
354.4096

> <EXACT_MASS>
354.191657366

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.33571936065437186

> <JCHEM_AVERAGE_POLARIZABILITY>
38.49018562776239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.218261905333334

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.512088487907603

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.581851057033836

> <JCHEM_PKA_STRONGEST_BASIC>
6.703570957095263

> <JCHEM_POLAR_SURFACE_AREA>
148.48999999999998

> <JCHEM_REFRACTIVITY>
102.88739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07042

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide

$$$$