12560
  Mrv0541 02231214302D          

 51 53  0  0  1  0            999 V2000
    4.5376   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887   -2.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    1.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    3.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    3.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0471    1.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057    0.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2502   -1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7751   -0.2615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7751   -1.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3626    0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6001   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    1.1675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0127   -0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1251   -1.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1251    1.1675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1251    2.5964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6001   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8876   -2.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5376    1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    2.5964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2502   -0.2615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2502    1.1675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3001   -3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377    0.4529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8876    1.8819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8377   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -3.1195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8377    1.8819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6001    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    3.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2502    2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -3.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377    3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    3.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
 22  1  1  6  0  0  0
 18  2  1  6  0  0  0
 23  2  1  6  0  0  0
 17  3  1  1  0  0  0
  4 22  1  0  0  0  0
  4 37  1  0  0  0  0
  5 23  1  0  0  0  0
  5 35  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
 24  7  1  6  0  0  0
  7 51  1  0  0  0  0
 26  8  1  1  0  0  0
 30  9  1  6  0  0  0
 32 10  1  1  0  0  0
 34 11  1  1  0  0  0
 12 36  2  0  0  0  0
 13 39  2  0  0  0  0
 27 14  1  6  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  6  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  1  0  0  0
 21 36  1  0  0  0  0
 21 41  1  1  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 28  1  0  0  0  0
 24 30  1  0  0  0  0
 24 42  1  0  0  0  0
 26 27  1  0  0  0  0
 27 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 34  1  0  0  0  0
 31 36  1  0  0  0  0
 31 43  1  1  0  0  0
 32 34  1  0  0  0  0
 32 38  1  0  0  0  0
 32 44  1  0  0  0  0
 33 37  1  0  0  0  0
 35 46  1  1  0  0  0
 37 47  1  6  0  0  0
 38 45  1  6  0  0  0
 45 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00199

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H67NO13/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/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

> <INCHI_KEY>
InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
78.21474107799995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
733.461241235

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H67NO13

> <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

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.596388847333333

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MASS>
733.9268

> <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>
186.03709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erythromycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00199

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Erythromycin

> <SYNONYMS>
3''-O-demethylerythromycin; Abomacetin; Erythromycin A; Erythromycin C

> <BRANDS>
Akne-Mycin; E.E.S; E.E.S.; Ery; Ery-Ped; ERY-TAB; Eryc; Erygel; Erythra-Derm; Ilosone; ILOTYCIN; Staticin; T-stat

$$$$