24995524
  -OEChem-01051815263D

 43 46  0     0  0  0  0  0  0999 V2000
   -8.1997    2.6767    1.2787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5613   -1.6556    1.5637 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    2.1487    1.1205 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786   -1.4628   -1.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -0.9801    0.5714 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585   -0.4797   -0.8072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -2.5275   -0.6582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -1.0209    0.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966    1.7885   -1.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115   -0.0305    0.4728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -3.1447    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142   -2.3936    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -2.7299    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521   -0.0451   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915    1.3200    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759    2.2098   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -3.0839   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757   -1.7572    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686    3.5666   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751    3.6743    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614    0.4533   -1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    0.3518    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   -0.8916   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9735    1.2246    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6877   -0.1454   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2408    1.6004    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9550    0.2303   -1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7315    1.1033   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086   -4.2206    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -3.0004    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -2.7407    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892   -2.6324   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.6130    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944   -3.7502   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228    4.4233   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    4.5794    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765   -0.4942    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3632    0.0787   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223    0.3719    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898    1.6114    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499   -0.8237   -1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3384   -0.1561   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7173    1.3873   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 23  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  2  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  8 37  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06134

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=CC(NC(=O)NC2=NC=C(CCNC3=C4SC=CC4=NC=N3)S2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)

> <INCHI_KEY>
FAYAUAZLLLJJGH-UHFFFAOYSA-N

> <FORMULA>
C18H15ClN6OS2

> <MOLECULAR_WEIGHT>
430.934

> <EXACT_MASS>
430.043728219

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
42.37461643792655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-chlorophenyl)-3-{5-[2-({thieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}urea

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.616916784333333

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.425319034678488

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.383725727566463

> <JCHEM_PKA_STRONGEST_BASIC>
3.8609177932429435

> <JCHEM_POLAR_SURFACE_AREA>
91.83

> <JCHEM_REFRACTIVITY>
114.94109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-chlorophenyl)-3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]urea

> <JCHEM_VEBER_RULE>
0

$$$$