1627
  Mrv0541 02231215362D          

 29 30  0  0  1  0            999 V2000
    4.9509   -2.2084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    2.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567    2.1942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442    2.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.9709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0772    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4241    3.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5621    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3826    2.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936   -0.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080   -1.4659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
 16  3  1  1  0  0  0
 18  4  1  1  0  0  0
 20  5  1  6  0  0  0
 21  6  1  1  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
 15  9  1  1  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  6  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 29  1  1  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01627

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O[C@]([H])([C@H](NC(=O)C2C[C@@H](CCC)CN2C)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O)SC

> <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>
InChIKey=OJMMVQQUTAEWLP-ISVUEQNNSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.72364525282865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
406.21375752

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H34N2O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(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_MASS>
406.537

> <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>
122.49

> <JCHEM_REFRACTIVITY>
102.6663

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lincomycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01627

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lincomycin

> <SYNONYMS>
LCM; Lincomycine

> <BRANDS>
Lincobect; Lincocin; Lincorex

> <SALTS>
Lincomycin hydrochloride

$$$$