Mrv1909 11041923362D          

 28 29  0  0  0  0            999 V2000
    0.8493   -0.6091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1377   -1.0217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5713   -1.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    0.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5773   -0.6091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -1.8468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2830   -0.6091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5713    0.6284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1377    0.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876   -2.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    0.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0015   -1.0217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -0.6071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2958   -1.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015    0.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794   -1.0861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    0.1763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3397   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -0.0242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329    1.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167    2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  8 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 13 18  1  1  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 13  1  0  0  0  0
 22 23  1  0  0  0  0
 16 25  1  6  0  0  0
 22 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01627

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1

> <INCHI_KEY>
OJMMVQQUTAEWLP-KIDUDLJLSA-N

> <FORMULA>
C18H34N2O6S

> <MOLECULAR_WEIGHT>
406.54

> <EXACT_MASS>
406.213757997

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.649531766981056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-0.3168542156666674

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.97495708231908

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.365502680731499

> <JCHEM_PKA_STRONGEST_BASIC>
7.970140139750563

> <JCHEM_POLAR_SURFACE_AREA>
122.49000000000001

> <JCHEM_REFRACTIVITY>
102.66629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atovaquone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01627

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Lincomycin

> <SYNONYMS>
Cillimycin; LCM; Lincomicina; Lincomycin; Lincomycine; Lincomycinum

> <PRODUCTS>
Lincocin; Lincomycin; Lincomycin Hydrochloride; Lincomycin hydrochloride

> <INTERNATIONAL_BRANDS>
Lincobect; Lincorex

> <SALTS>
Lincomycin hydrochloride; Lincomycin hydrochloride monohydrate

$$$$