443385
  -OEChem-09282013463D

 65 66  0     1  0  0  0  0  0999 V2000
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    1.0000   -1.4868    1.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426   -1.0879   -0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668   -2.8213   -0.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -0.7658    1.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4825   -1.2278   -0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.0041    0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -2.1054   -0.0376 N   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5913    3.3362   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6340   -1.1400   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000778

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UFUVLHLTWXBHGZ-MGZQPHGTSA-N/SDF?record_type=3d

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

> <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+/m0/s1

> <INCHI_KEY>
UFUVLHLTWXBHGZ-MGZQPHGTSA-N

> <FORMULA>
C18H34ClN2O8PS

> <MOLECULAR_WEIGHT>
504.96

> <EXACT_MASS>
504.1462019

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1925239106683039

> <JCHEM_AVERAGE_POLARIZABILITY>
49.48349408158286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-{[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]formamido}propyl]-4,5-dihydroxy-2-(methylsulfanyl)oxan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
-0.5666045180370916

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.734322992531958

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7088428787111091

> <JCHEM_PKA_STRONGEST_BASIC>
7.558546640541082

> <JCHEM_POLAR_SURFACE_AREA>
148.79

> <JCHEM_REFRACTIVITY>
116.5902

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cleocin T gel

> <JCHEM_VEBER_RULE>
0

$$$$