Mrv0541 08221314122D          

 40 41  0  0  1  0            999 V2000
   -0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739    3.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125    3.4340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0468    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.7643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1727    0.8505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8673    1.4317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5082    1.6042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8974    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    2.2716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1093    0.5056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    2.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.4340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    0.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    0.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    2.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    3.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179    2.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    2.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028    2.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    1.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643    2.4441    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    3.0253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    0.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351    5.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    3.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    0.8841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    0.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151    0.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    0.6087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932    0.9367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438    2.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  6  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  1  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 11 17  1  1  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  1  4  0  0  0
 20 17  2  0  0  0  0
 21  3  1  0  0  0  0
 21  8  1  0  0  0  0
 21 11  1  0  0  0  0
 13 22  1  1  0  0  0
 14 23  1  1  0  0  0
 24 17  1  0  0  0  0
 28 15  1  0  0  0  0
 28 18  1  0  0  0  0
 16 29  1  6  0  0  0
 30 25  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  2  0  0  0  0
 30 29  1  0  0  0  0
 31  4  1  0  0  0  0
 18 31  1  6  0  0  0
 32  9  1  0  0  0  0
 10 33  1  1  0  0  0
 11 34  1  6  0  0  0
 35 12  1  0  0  0  0
 13 36  1  6  0  0  0
 14 37  1  6  0  0  0
 15 38  1  6  0  0  0
 16 39  1  1  0  0  0
 18 40  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019910

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C(C)(Cl)C([H])(N=C(O)[C@]1([H])C[C@@]([H])(CCC)CN1C)[C@@]1([H])O[C@]([H])(SC)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9?,10-,11+,12?,13-,14+,15-,16-,18-/m1/s1

> <INCHI_KEY>
UFUVLHLTWXBHGZ-KUWMELJBSA-N

> <FORMULA>
C18H34ClN2O8PS

> <MOLECULAR_WEIGHT>
504.963

> <EXACT_MASS>
504.146200983

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
49.56736571902587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(methylsulfanyl)-5-(phosphonooxy)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboximidic acid

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.2489107518915032

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.505358718713197

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.44816892548312204

> <JCHEM_PKA_STRONGEST_BASIC>
6.78324268308646

> <JCHEM_POLAR_SURFACE_AREA>
152.28

> <JCHEM_REFRACTIVITY>
117.11189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(methylsulfanyl)-5-(phosphonooxy)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Clindamycin phosphate

> <CAS>
24729-96-2

> <SYNONYMS>
Clindamycin-2-dihydrogenphosphat

$$$$