Mrv1909 02032019232D          

 28 29  0  0  0  0            999 V2000
    2.0759    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    0.6185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7904   -0.2065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5049   -0.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759   -0.6190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0759   -1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   -0.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6470   -0.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    0.6185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5049    1.0310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    2.2684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    0.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    0.6185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2809    0.8735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    1.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -0.4613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4945   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1  2  1  0  0  0  0
  9  7  1  0  0  0  0
  7  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 10  1  6  0  0  0
  3  4  1  6  0  0  0
  5  6  1  1  0  0  0
  7  8  1  1  0  0  0
  9 15  1  1  0  0  0
 10 11  1  0  0  0  0
 15 13  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 19 26  1  6  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 17 22  1  0  0  0  0
 22 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 10 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02980

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@H]1O)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)/t9?,10-,11+,12?,13+,14-,15-,16-,18-,28?/m1/s1

> <INCHI_KEY>
XSLGFIQRVCXUEU-YPMPSZBMSA-N

> <FORMULA>
C18H33ClN2O6S

> <MOLECULAR_WEIGHT>
440.98

> <EXACT_MASS>
440.1747857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0013141559135275

> <JCHEM_AVERAGE_POLARIZABILITY>
45.36361954755829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-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_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.932067771872367

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.294645317152805

> <JCHEM_PKA_STRONGEST_BASIC>
7.464379340619643

> <JCHEM_POLAR_SURFACE_AREA>
119.32999999999998

> <JCHEM_REFRACTIVITY>
107.31999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02980

> <NAME>
Clindamycin sulfoxide

> <UNII>
AM87UQ20EB

$$$$