Mrv1652312081619462D          

 53 54  0  0  1  0            999 V2000
    3.7419    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -0.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -0.6055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4190   -1.2186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0065   -1.9331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1995   -1.7616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3988   -2.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -2.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7446   -1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   -0.9411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0301   -0.5286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0301    0.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6843    0.7089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3988    0.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1133    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    1.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278    0.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -0.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    1.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    1.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0301    2.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    3.1839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4591    2.7714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4591    1.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7446    1.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735    1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735    3.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    3.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    3.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    3.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   -0.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -0.5286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1735   -0.1161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8880   -0.5286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8880   -1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -1.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7891   -1.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -0.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   -0.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735    0.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -3.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882   -0.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -2.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915   -0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761   -1.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    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  1  0  0  0  0
  8  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
 25 27  1  1  0  0  0
 24 28  1  6  0  0  0
 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  1  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
 36 41  1  6  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 35 44  1  1  0  0  0
 11 45  1  6  0  0  0
 11 46  1  1  0  0  0
  9 47  1  6  0  0  0
  7 48  1  0  0  0  0
  6 49  1  6  0  0  0
  5 50  1  6  0  0  0
  4 51  1  6  0  0  0
  4 52  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001208

> <DATABASE_NAME>
drugbank

> <SMILES>
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)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C38H72N2O12.H2O/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28;/h20-33,35,41-43,45-46H,15-19H2,1-14H3;1H2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-;/m1./s1

> <INCHI_KEY>
HQUPLSLYZHKKQT-WVVFQGGUSA-N

> <FORMULA>
C38H74N2O13

> <MOLECULAR_WEIGHT>
767.011

> <EXACT_MASS>
766.519090451

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
82.26007700934282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one hydrate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.4447815993333313

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.89815406880848

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.428323628576404

> <JCHEM_PKA_STRONGEST_BASIC>
9.569664875084944

> <JCHEM_POLAR_SURFACE_AREA>
180.07999999999998

> <JCHEM_REFRACTIVITY>
194.10820000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azithromycin hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001208

> <NAME>
Azithromycin monohydrate

> <DRUG_DRUGBANK_ID>
DB00207

> <DRUG_NAME>
Azithromycin

> <CAS_NUMBER>
121470-24-4

> <UNII>
JTE4MNN1MD

$$$$