LZL
  Mrv0541 02241213532D          

 22 25  0  0  0  0            999 V2000
   -0.9175  -12.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031  -12.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031  -11.6907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114  -11.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259  -11.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403  -11.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114  -12.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259  -12.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403  -12.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548  -12.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693  -12.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230  -12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750  -13.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625  -13.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555  -13.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548  -11.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693  -11.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693  -10.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838  -10.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982  -10.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982  -11.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838  -11.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08146

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(C=N1)C=C(C1=CC=CC=C1)C(=N2)N1CC=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5/c18-17-19-11-13-10-14(12-6-2-1-3-7-12)16(20-15(13)21-17)22-8-4-5-9-22/h1-7,10-11H,8-9H2,(H2,18,19,20,21)

> <INCHI_KEY>
QFWNOFXQNCLFBC-UHFFFAOYSA-N

> <FORMULA>
C17H15N5

> <MOLECULAR_WEIGHT>
289.3345

> <EXACT_MASS>
289.132745505

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003042109668483742

> <JCHEM_AVERAGE_POLARIZABILITY>
31.405703414027744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(2,5-dihydro-1H-pyrrol-1-yl)-6-phenylpyrido[2,3-d]pyrimidin-2-amine

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.0876722143333337

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.824442516340905

> <JCHEM_PKA_STRONGEST_BASIC>
4.484459497367847

> <JCHEM_POLAR_SURFACE_AREA>
67.92999999999999

> <JCHEM_REFRACTIVITY>
91.09070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08146

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimidin-2-amine

$$$$