Mrv1652302241718322D          

 56 57  0  0  1  0            999 V2000
    3.2664    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664   -0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -0.6455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2664   -1.0580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2664   -1.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5519   -2.2955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8374   -1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374   -1.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -2.2955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4085   -1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -1.0580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3060   -0.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8374    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374    1.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    0.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    1.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060    1.8295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3060    2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205    3.0670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7349    2.6545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7349    1.8295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4494    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    3.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    3.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    3.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    3.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -1.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349   -0.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4494   -1.0580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1639   -0.6455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1639    0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8784   -1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928   -0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494   -1.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -1.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -2.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0909   -1.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  3 18  1  0  0  0  0
 15 19  1  6  0  0  0
 14 20  1  6  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
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 23 29  1  1  0  0  0
 23 30  1  6  0  0  0
 30 31  1  0  0  0  0
 13 32  1  1  0  0  0
 12 33  1  6  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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 38 40  1  1  0  0  0
 36 41  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 35 44  1  6  0  0  0
 11 45  1  6  0  0  0
 11 46  1  1  0  0  0
  9 47  1  6  0  0  0
  6 48  1  1  0  0  0
  5 49  1  6  0  0  0
  4 50  1  6  0  0  0
  4 51  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  2  0  0  0  0
 53 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002260

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.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(=O)[C@H](C)[C@@H](O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C37H67NO13.H2O4S/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;1-5(2,3)4/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;(H2,1,2,3,4)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;/m1./s1

> <INCHI_KEY>
XTSSJGRRFMNXGO-YZPBMOCRSA-N

> <FORMULA>
C37H69NO17S

> <MOLECULAR_WEIGHT>
832.01

> <EXACT_MASS>
831.42862094

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
79.36188328269208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione; sulfuric acid

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.596388847333333

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.90862050588721

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.438841177083088

> <JCHEM_PKA_STRONGEST_BASIC>
8.380974796874835

> <JCHEM_POLAR_SURFACE_AREA>
193.91

> <JCHEM_REFRACTIVITY>
186.03710000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erythromycin; sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002260

> <NAME>
Erythromycin sulfate

> <DRUG_DRUGBANK_ID>
DB00199

> <DRUG_NAME>
Erythromycin

> <CAS_NUMBER>
7184-72-7

> <UNII>
KVW9N83AME

$$$$