Mrv1572004251602512D          

 36 37  0  0  1  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920   -6.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -5.7469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704   -3.7445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0607   -4.9932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0372   -4.0670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2167   -4.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5222   -4.7345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8812   -4.9070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7553   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866   -5.4882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5758   -4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047   -5.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728   -3.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318   -3.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426   -4.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -5.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661   -5.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6715   -6.1556    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456   -5.6606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -2.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -4.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -5.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523   -3.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -4.2395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0071   -5.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017   -4.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510   -6.2418    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 13  1  0  0  0  0
 16 12  1  1  0  0  0
 16 14  1  0  0  0  0
 11 17  1  1  0  0  0
 18 15  1  0  0  0  0
 12 19  1  1  0  0  0
 19 17  2  0  0  0  0
 20  3  1  0  0  0  0
 20  8  1  0  0  0  0
 20 11  1  0  0  0  0
  9 21  1  6  0  0  0
 13 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  1  0  0  0
 17 25  1  4  0  0  0
 26 16  1  0  0  0  0
 26 18  1  0  0  0  0
 27  4  1  0  0  0  0
 18 27  1  1  0  0  0
  9 28  1  6  0  0  0
 10 29  1  1  0  0  0
 11 30  1  6  0  0  0
 12 31  1  6  0  0  0
 13 32  1  1  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 16 35  1  1  0  0  0
 18 36  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM021213

> <DATABASE_NAME>
chemdb

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

> <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>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.91337125191416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <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-carboximidic acid

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-2.1780021475959193

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.495573950929973

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2357848279129824

> <JCHEM_PKA_STRONGEST_BASIC>
8.411435449256718

> <JCHEM_POLAR_SURFACE_AREA>
125.98000000000002

> <JCHEM_REFRACTIVITY>
103.18799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lincomycin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lincomycin

> <CAS>
154-21-2

$$$$