Mrv1652302241718332D          

 65 66  0  0  1  0            999 V2000
   -1.0622   -3.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -2.0086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4911   -2.4211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2056   -2.0086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2056   -1.1836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4911   -0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -1.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    0.0539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7767    0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    0.0539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3477    0.4664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3668    0.0539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3668   -0.7711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3477   -1.1836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3477   -2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -2.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622   -2.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0812   -1.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.7711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7957    0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    0.4664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2246    0.0539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2246   -0.7711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5102   -1.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -1.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    0.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    1.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    1.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    1.7039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3668    2.5289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0812    2.9414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7957    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    1.7039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0812    1.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    1.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    3.7664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    2.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    0.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201   -0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201   -2.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -3.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -3.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -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  1  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  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 23 30  1  1  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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 37 38  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
 46 47  1  0  0  0  0
  9 48  1  6  0  0  0
  6 49  1  1  0  0  0
  5 50  1  6  0  0  0
  4 51  1  6  0  0  0
  4 52  1  1  0  0  0
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 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 57 62  1  0  0  0  0
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 62 64  1  0  0  0  0
 57 65  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002306

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(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)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C38H69NO13.C6H8O7/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27;7-3(8)1-6(13,5(11)12)2-4(9)10/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-;/m1./s1

> <INCHI_KEY>
MDRWXDRMSKEMRE-AZFLODHXSA-N

> <FORMULA>
C44H77NO20

> <MOLECULAR_WEIGHT>
940.087

> <EXACT_MASS>
939.503893883

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
80.40302305841239

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <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-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione; 2-hydroxypropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.2395153509999988

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.940763591239467

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.458388824365343

> <JCHEM_PKA_STRONGEST_BASIC>
8.380976469631483

> <JCHEM_POLAR_SURFACE_AREA>
182.91

> <JCHEM_REFRACTIVITY>
190.78830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid; clarithromycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002306

> <NAME>
Clarithromycin citrate

> <DRUG_DRUGBANK_ID>
DB01211

> <DRUG_NAME>
Clarithromycin

> <CAS_NUMBER>
848130-51-8

> <UNII>
16K08R7NG0

$$$$