Mrv1909 07182219422D          

 28 31  0  0  1  0            999 V2000
   -2.9440    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440   -0.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584    1.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729    0.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0874    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    1.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274    0.9141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -0.4206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    0.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -0.4677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4374   -1.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8498   -1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748   -1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
  9 10  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
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 17 15  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  1  0  0  0
 22 21  1  6  0  0  0
 13 21  1  0  0  0  0
 11 19  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16838

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=NC=CC(OC2=CC=C3N=C(N[C@@H]4CCCC[C@H]4O)SC3=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O3S/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t14-,17-/m1/s1

> <INCHI_KEY>
ADZBMFGQQWPHMJ-RHSMWYFYSA-N

> <FORMULA>
C20H22N4O3S

> <MOLECULAR_WEIGHT>
398.48

> <EXACT_MASS>
398.141261758

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0006793663969793

> <JCHEM_AVERAGE_POLARIZABILITY>
42.552293303664015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-{[(1R,2R)-2-hydroxycyclohexyl]amino}-1,3-benzothiazol-6-yl)oxy]-N-methylpyridine-2-carboxamide

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.7376482640000006

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.242031370012281

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.682485231564383

> <JCHEM_PKA_STRONGEST_BASIC>
3.610712991940256

> <JCHEM_POLAR_SURFACE_AREA>
96.37

> <JCHEM_REFRACTIVITY>
106.85849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-carbamoyl-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-2-yl}-1H-pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16838

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BLZ-945

> <SYNONYMS>
Sotuletinib

$$$$