Mrv1572004221605572D          

 37 37  0  0  1  0            999 V2000
   -2.8616    3.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445   -0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870   -1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    3.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    2.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    1.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    1.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -1.4550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1471    1.8169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7346    0.5473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0557   -0.7013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0322    0.2248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2118    0.1386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5172   -0.4426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8762   -0.6151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2497   -0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -1.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4292   -0.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    0.5473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -1.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678    0.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    0.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376   -0.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -0.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611   -1.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.8637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -1.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    2.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091   -0.1878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913    0.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -1.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967   -0.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -1.9500    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 29  1  6  0  0  0
 10 30  1  1  0  0  0
 11 31  1  6  0  0  0
 12 32  1  6  0  0  0
 13 33  1  1  0  0  0
 14 34  1  1  0  0  0
 15 35  1  6  0  0  0
 16 36  1  1  0  0  0
 18 37  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM019622

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[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.ClH/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);1H/t9-,10-,11+,12-,13+,14-,15-,16-,18-;/m1./s1

> <INCHI_KEY>
POUMFISTNHIPTI-BOMBIWCESA-N

> <FORMULA>
C18H35ClN2O6S

> <MOLECULAR_WEIGHT>
443.0

> <EXACT_MASS>
442.1904357

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <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 hydrochloride

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lincomycin hydrochloride

> <CAS>
859-18-7

$$$$