Mrv0541 02231215182D          

 27 28  0  0  0  0            999 V2000
    3.4062    2.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    1.6938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1207    0.8687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8352    0.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    0.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4062   -0.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    0.8687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9773    0.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    1.6938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8352    2.1063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    3.3438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    1.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661    0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661    1.6938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9507    1.9487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507    0.6139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1643   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   -0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    2.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1  2  1  0  0  0  0
  9  7  1  0  0  0  0
  7  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 10  1  6  0  0  0
  3  4  1  6  0  0  0
  5  6  1  1  0  0  0
  7  8  1  1  0  0  0
  9 15  1  1  0  0  0
 10 11  1  0  0  0  0
 15 13  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 19 26  1  6  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 17 22  1  0  0  0  0
 22 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3497

> <DATABASE_NAME>
t3db

> <SMILES>
CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1

> <INCHI_KEY>
KDLRVYVGXIQJDK-NOWPCOIGSA-N

> <FORMULA>
C18H33ClN2O5S

> <MOLECULAR_WEIGHT>
424.983

> <EXACT_MASS>
424.179870573

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.48588320838823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.0377376403333325

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.750234668825211

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.16372171237452

> <JCHEM_PKA_STRONGEST_BASIC>
7.551843160518415

> <JCHEM_POLAR_SURFACE_AREA>
102.25999999999999

> <JCHEM_REFRACTIVITY>
105.71729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clindamycin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3497

> <NAME>
Clindamycin

> <CAS>
18323-44-9

> <SYNONYMS>
7(S)-Chloro-7-deoxylincomycin; 7-CDL; Cleocin; Clinda-Derm; Clindagel; Clindamax; Clindamicina; Clindamycin Phosphate; Clindamycine; Clindamycinum; Clindesse; Clindets; Clinimycin; Dalacin C; Dalacin T Topical Solution; Evoclin; Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside; Zindaclin

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Amide; Drug; Anti-Bacterial Agent; Protein Synthesis Inhibitor; Antibiotic; Metabolite; Lincomycin; Synthetic Compound

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