10427712
  -OEChem-06011809483D

 40 43  0     0  0  0  0  0  0999 V2000
    3.5361    3.0183    1.9334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890   -3.0448    1.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740    1.3256   -0.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550   -1.4415   -0.0862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630   -1.4721    0.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8194    0.5680    0.1963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    2.6409    0.1071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9025   -1.5061    0.2810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244    0.6393   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -0.7285   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    1.4524   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874   -1.5220   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121    0.6112    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178   -0.7851    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    1.8480    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663   -1.9054    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    1.8471   -1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -1.9058   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    1.2223    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832    2.6350    0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291   -2.6703    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956    2.6340   -1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -2.6706   -1.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    3.0279   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148   -3.0530   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049   -0.7647    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    1.5472    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -1.6125    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    1.5492   -2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595   -1.6163   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    2.9399   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163   -2.9683   -2.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    3.6406   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194   -3.6490   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6021    3.0744    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477    3.1429   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7849   -1.0184    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -2.5160    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074    3.5563    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -3.5682    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 39  1  0  0  0  0
  2 21  1  0  0  0  0
  2 40  1  0  0  0  0
  3  9  2  0  0  0  0
  3 13  1  0  0  0  0
  4 10  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  5 26  1  0  0  0  0
  6 19  1  0  0  0  0
  6 26  2  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 26  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 22  2  0  0  0  0
 17 29  1  0  0  0  0
 18 23  2  0  0  0  0
 18 30  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 31  1  0  0  0  0
 23 25  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05552

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(N)=C2N=C(C3=CC=CC(O)=C3)C(=NC2=N1)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)

> <INCHI_KEY>
UJIAQDJKSXQLIT-UHFFFAOYSA-N

> <FORMULA>
C18H14N6O2

> <MOLECULAR_WEIGHT>
346.35

> <EXACT_MASS>
346.117823715

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20165155749339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.7749849403333333

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.851723913997652

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.24936671764197

> <JCHEM_PKA_STRONGEST_BASIC>
1.8038929657716534

> <JCHEM_POLAR_SURFACE_AREA>
144.06

> <JCHEM_REFRACTIVITY>
98.83800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$