Mrv1909 07152215392D          

 31 33  0  0  1  0            999 V2000
    3.0639   -1.4415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752   -0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -1.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.8580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -2.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -1.1432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -2.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240   -1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240   -1.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -1.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -2.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352   -1.8580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9352   -1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -2.2698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3603   -1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752   -2.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -3.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    0.2059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    3.0936    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    1.4415    0.0000 F   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  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  1  0  0  0
 11 22  1  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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16822

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](OC1=CC(NS(=O)(=O)N2CCC2)=NC(SCC2=CC=CC(F)=C2F)=N1)[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)/t11-,14+/m1/s1

> <INCHI_KEY>
QZECRCLSIGFCIO-RISCZKNCSA-N

> <FORMULA>
C18H22F2N4O5S2

> <MOLECULAR_WEIGHT>
476.51

> <EXACT_MASS>
476.099968498

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9759789293308855

> <JCHEM_AVERAGE_POLARIZABILITY>
43.981453494354824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-{[(2,3-difluorophenyl)methyl]sulfanyl}-6-{[(2R,3S)-3,4-dihydroxybutan-2-yl]oxy}pyrimidin-4-yl)azetidine-1-sulfonamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.6430912149999999

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.394613458815591

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.761217802431811

> <JCHEM_PKA_STRONGEST_BASIC>
1.5884049662853197

> <JCHEM_POLAR_SURFACE_AREA>
124.88000000000001

> <JCHEM_REFRACTIVITY>
112.43329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{[(2,3-difluorophenyl)methyl]sulfanyl}-6-{[(2R,3S)-3,4-dihydroxybutan-2-yl]oxy}pyrimidin-4-yl)azetidine-1-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16822

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-5069

$$$$