Mrv1902 04091913202D          

 58 61  0  0  0  0            999 V2000
    4.2254    1.0299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2185    1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    0.6029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4838    2.2678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7555    1.0160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7710    1.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770    3.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   -0.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601    0.6543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    0.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -0.1419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6691   -0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688    1.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0132   -0.5355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3423    1.0387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6864    0.6451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6691    2.9629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6691    0.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    2.2195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0304    3.4439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3423    1.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3688    1.0387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3860   -0.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    2.9629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6864    2.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -0.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    2.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    2.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    1.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    2.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248    0.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -1.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6715   -1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007   -1.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007   -2.6419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3860   -3.0545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8152   -3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -3.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715   -2.6419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6715   -3.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854    2.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    3.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459    2.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854    3.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0991    3.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146    3.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2438    3.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573    3.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6729    3.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  9  1  6  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  8  1  1  0  0  0
  6  4  1  0  0  0  0
  4  7  1  6  0  0  0
  6  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
  5 12  1  6  0  0  0
 18 13  1  0  0  0  0
 16 13  1  0  0  0  0
 13 25  1  6  0  0  0
 16 14  1  0  0  0  0
 20 14  1  0  0  0  0
 28 14  2  0  0  0  0
 21 15  1  0  0  0  0
 15 29  1  1  0  0  0
 15 31  1  6  0  0  0
 24 15  1  0  0  0  0
 16 32  1  1  0  0  0
 17 12  1  6  0  0  0
 18 17  1  0  0  0  0
 23 17  1  0  0  0  0
 18 33  1  6  0  0  0
 22 19  1  0  0  0  0
 21 19  1  0  0  0  0
 24 20  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 23 30  1  1  0  0  0
 23 34  1  6  0  0  0
 24 35  1  6  0  0  0
 27 26  1  0  0  0  0
 26 36  1  6  0  0  0
 37 25  1  6  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 44  1  0  0  0  0
 39 40  1  0  0  0  0
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 44 41  1  0  0  0  0
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 44 47  1  1  0  0  0
 45 46  1  0  0  0  0
 35 48  1  0  0  0  0
 21 49  1  1  0  0  0
 22 50  1  1  0  0  0
 19 51  1  1  0  0  0
 49 52  1  0  0  0  0
 52 50  1  0  0  0  0
 52 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00954

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1

> <INCHI_KEY>
WLOHNSSYAXHWNR-DWIOZXRMSA-N

> <FORMULA>
C42H78N2O14

> <MOLECULAR_WEIGHT>
835.086

> <EXACT_MASS>
834.5453052

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
90.75144833050993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2,10-dihydroxy-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.9477376196666683

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.965988088224561

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.485339549152581

> <JCHEM_PKA_STRONGEST_BASIC>
9.126451864275456

> <JCHEM_POLAR_SURFACE_AREA>
196.32999999999998

> <JCHEM_REFRACTIVITY>
212.95350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
CDG

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00954

> <SECONDARY_ACCESSION_NUMBERS>
APRD00931

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dirithromycin

> <SYNONYMS>
(9S)-9-deoxo-11-deoxy-9,11-(imino((1R)-2-(2-methoxyethoxy)ethylidene)oxy)erythromycin; Dirithromycin; Dirithromycine; Dirithromycinum; Diritromicina

> <INTERNATIONAL_BRANDS>
Dynabac

$$$$