Mrv1652310211603442D          

 29 31  0  0  1  0            999 V2000
   -3.5724    7.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.7276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    7.1401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.2026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.9651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.9651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.6651    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105    4.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.0276    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   10.3296    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    8.9007    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  2 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12974

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](O)[C@@H](C)OC1=C(C=NC(NC2=CC=C(C=C2)[S@](=N)(=O)C2CC2)=N1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29+/m1/s1

> <INCHI_KEY>
UELYDGOOJPRWGF-SRQXXRKNSA-N

> <FORMULA>
C18H21F3N4O3S

> <MOLECULAR_WEIGHT>
430.45

> <EXACT_MASS>
430.128646215

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.888280486008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[cyclopropyl({4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]oxy}-5-(trifluoromethyl)pyrimidin-2-yl)amino]phenyl})imino-lambda6-sulfanyl]one

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.2490430643333332

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.495092419725367

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.804710486002865

> <JCHEM_PKA_STRONGEST_BASIC>
2.4985824193165165

> <JCHEM_POLAR_SURFACE_AREA>
108.19000000000001

> <JCHEM_REFRACTIVITY>
101.20530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopropyl({4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]oxy}-5-(trifluoromethyl)pyrimidin-2-yl)amino]phenyl})imino-lambda6-sulfanylone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12974

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Roniciclib

> <SYNONYMS>
Roniciclib

$$$$