Mrv1533004191517212D          

 28 29  0  0  0  0            999 V2000
   -1.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -0.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042581

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC1CC(N(C)C1)C(=O)NC(C(C)Cl)C1OC(C(O)C(O)C1O)S(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)

> <INCHI_KEY>
XSLGFIQRVCXUEU-UHFFFAOYSA-N

> <FORMULA>
C18H33ClN2O6S

> <MOLECULAR_WEIGHT>
440.98

> <EXACT_MASS>
440.1747857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.39555551785246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-chloro-1-(3,4,5-trihydroxy-6-methanesulfinyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
-0.9779951803333335

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.769532208618642

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.191328836561198

> <JCHEM_PKA_STRONGEST_BASIC>
6.851888334762812

> <JCHEM_POLAR_SURFACE_AREA>
119.33000000000001

> <JCHEM_REFRACTIVITY>
107.32000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-chloro-1-(3,4,5-trihydroxy-6-methanesulfinyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
clindamycinsulfoxid

> <CAS>
22431-46-5

$$$$