Mrv0541 02231219162D          

 52 54  0  0  1  0            999 V2000
   10.8409  -12.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4455  -10.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1931   -8.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2013   -7.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6146   -9.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7591  -12.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0411   -6.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4604   -8.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8620   -5.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7447  -12.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0680   -5.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6678   -5.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8380  -11.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7394   -7.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3342   -9.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5139   -6.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0083  -10.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264  -10.1643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5751   -7.8768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4183   -8.6786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3388   -9.4907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6154  -11.9928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8654   -6.9099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1214   -6.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5747  -11.5733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0725   -7.6746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3392   -6.7838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1675   -9.4533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9237  -11.5247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3069   -6.2130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2282   -8.6626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1143  -10.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1748   -7.5922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5223   -9.4214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1311   -6.2468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2664  -12.0414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2857   -5.7134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2817  -11.4566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7212   -6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0177  -12.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9241   -5.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610  -10.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8292   -8.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4994  -12.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3440   -5.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7928   -8.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2482   -7.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7855  -10.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6624   -8.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3925   -7.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB022735

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H72N2O12/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/t20-,21-,22+,23+,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,35+,36-,37-,38+/m0/s1

> <INCHI_KEY>
MQTOSJVFKKJCRP-HHZDEWPHSA-N

> <FORMULA>
C38H72N2O12

> <MOLECULAR_WEIGHT>
748.9845

> <EXACT_MASS>
748.508525778

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
82.63374062539839

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
9.569664875084948

> <JCHEM_POLAR_SURFACE_AREA>
180.07999999999996

> <JCHEM_REFRACTIVITY>
194.10820000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zithromax IV

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022735

> <GENERIC_NAME>
Azythromycin

$$$$