21850055
  -OEChem-10051721153D

 37 39  0     0  0  0  0  0  0999 V2000
    1.7722    2.4043   -0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -2.4050   -0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    0.0015    1.6654 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056    0.0028    2.5491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597    0.0010    0.8554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -0.0007   -1.5084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9653   -0.0019    0.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -0.0001    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -0.0003   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -0.0010   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    1.2077   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190   -1.2081   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536   -0.0006   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573    0.0012    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410    0.0005    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953    1.2080   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958   -1.2079   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840    0.0002   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922   -0.0012   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    0.0001   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    3.5812   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -3.5816   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898   -0.0019   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    2.1030   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005   -2.1027   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563    0.0003   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -0.0020   -2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -0.4630    2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575    0.0129    3.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    4.4367   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    3.6596   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    3.6607    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933   -4.4374   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -3.6600    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -3.6604   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6212   -0.0035   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2851   -0.0022    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  2  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7 20  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08145

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC(OC)=C1C1=CC2=CN=C(N)N=C2N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N5O2/c1-21-10-4-3-5-11(22-2)12(10)9-6-8-7-18-15(17)20-14(8)19-13(9)16/h3-7H,1-2H3,(H4,16,17,18,19,20)

> <INCHI_KEY>
LRPHIAJXODIASX-UHFFFAOYSA-N

> <FORMULA>
C15H15N5O2

> <MOLECULAR_WEIGHT>
297.3119

> <EXACT_MASS>
297.122574749

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0030550777034964727

> <JCHEM_AVERAGE_POLARIZABILITY>
30.409612231362246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,6-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.4796691403333333

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.820792387365234

> <JCHEM_PKA_STRONGEST_BASIC>
4.4862863076579815

> <JCHEM_POLAR_SURFACE_AREA>
109.17

> <JCHEM_REFRACTIVITY>
85.93930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$