1714
  -OEChem-10051720063D

 40 42  0     0  0  0  0  0  0999 V2000
    5.2600   -0.8638   -1.8649 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845    2.1215   -0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1798   -0.2154   -0.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    0.7715    0.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.6372    0.8514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -1.5314    1.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -0.2886    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799   -1.4769    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -0.3868    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    0.9188    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020    0.9486   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -1.4183    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488   -0.2215   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    0.9572    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    0.0768   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    2.0242    0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -2.6015    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137    0.2618   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444    2.2093    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    1.3282   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279    2.9347    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475   -0.4663   -1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537   -2.4449   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    1.8450   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -2.3246    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960    1.5830    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -0.7428   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    2.7186    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645   -3.5395    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834    3.0392    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611    1.4884   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172    2.3984    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606    3.8292   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418    3.2422    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1214    0.2939   -2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6376   -0.4220   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   -1.4627   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373   -2.3713    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6152   -3.2192   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -2.7378   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02984

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=NC=NC(NC3=CC(SC)=CC=C3)=C2C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O2S/c1-21-15-8-13-14(9-16(15)22-2)18-10-19-17(13)20-11-5-4-6-12(7-11)23-3/h4-10H,1-3H3,(H,18,19,20)

> <INCHI_KEY>
FUSDVOSGGMBSMK-UHFFFAOYSA-N

> <FORMULA>
C17H17N3O2S

> <MOLECULAR_WEIGHT>
327.401

> <EXACT_MASS>
327.104147493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010915787078222609

> <JCHEM_AVERAGE_POLARIZABILITY>
35.1877743228206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-N-[3-(methylsulfanyl)phenyl]quinazolin-4-amine

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.7723204506666663

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.125572196606175

> <JCHEM_PKA_STRONGEST_BASIC>
4.659439586054923

> <JCHEM_POLAR_SURFACE_AREA>
56.27000000000001

> <JCHEM_REFRACTIVITY>
93.28549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$