Mrv0541 06151310592D          

 56 58  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DBMET00944

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(C)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N)C2O)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H74N2O14/c1-14-29-40(11,47)34(44)23(4)31(42-51-20-50-16-15-48-12)21(2)18-38(9,46)35(56-37-32(43)28(41)17-22(3)52-37)24(5)33(25(6)36(45)54-29)55-30-19-39(10,49-13)26(7)27(8)53-30/h21-30,32-35,37,43-44,46-47H,14-20,41H2,1-13H3/b42-31+/t21-,22?,23+,24?,25-,26?,27?,28?,29-,30?,32?,33+,34-,35-,37?,38-,39?,40-/m1/s1

> <INCHI_KEY>
JPDVTYPPMALQJO-UZQDAVMLSA-N

> <FORMULA>
C40H74N2O14

> <MOLECULAR_WEIGHT>
807.0206

> <EXACT_MASS>
806.514005086

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9977526170830341

> <JCHEM_AVERAGE_POLARIZABILITY>
89.30274775952981

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(4-amino-3-hydroxy-6-methyloxan-2-yl)oxy]-14-ethyl-7,12,13-trihydroxy-4-[(4-methoxy-4,5,6-trimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.3539691909999982

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.156819036237412

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.586447138961997

> <JCHEM_PKA_STRONGEST_BASIC>
9.645362588359369

> <JCHEM_POLAR_SURFACE_AREA>
219.43999999999997

> <JCHEM_REFRACTIVITY>
204.48760000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00944

> <NAME>
N-di-demethyl roxithromycin

$$$$