Mrv1909 02032019262D          

 26 27  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
   -2.2809   -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
  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 25  1  0  0  0  0
 19 25  1  6  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 17 21  1  0  0  0  0
 21 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02981

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC[C@H]1CN[C@@H](C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H31ClN2O5S/c1-4-5-9-6-10(19-7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8?,9-,10+,11?,12+,13-,14-,15-,17-/m1/s1

> <INCHI_KEY>
HDBHHHCDEYATPY-KSOBAXNASA-N

> <FORMULA>
C17H31ClN2O5S

> <MOLECULAR_WEIGHT>
410.95

> <EXACT_MASS>
410.164221

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.998886444311119

> <JCHEM_AVERAGE_POLARIZABILITY>
42.62020340113111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.6546897029999998

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.062103035461833

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.407361956506692

> <JCHEM_PKA_STRONGEST_BASIC>
9.955003931022755

> <JCHEM_POLAR_SURFACE_AREA>
111.05000000000001

> <JCHEM_REFRACTIVITY>
100.42259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+00 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>
DBMET02981

> <NAME>
N-desmethylclindamycin

$$$$