Mrv0541 07041312012D          

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M  END
> <DATABASE_ID>
DBMET00828

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(C2O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C33H62N2O12/c1-12-24-33(8,41)28(38)20(4)25(34-44-17-43-14-13-42-11)18(2)16-32(7,40)29(21(5)26(36)22(6)30(39)46-24)47-31-27(37)23(35(9)10)15-19(3)45-31/h18-24,26-29,31,36-38,40-41H,12-17H2,1-11H3/b34-25+/t18-,19-,20+,21+,22-,23?,24-,26+,27?,28-,29-,31+,32-,33-/m1/s1

> <INCHI_KEY>
BNZRPTCUAOMSSH-LKPWEDHSSA-N

> <FORMULA>
C33H62N2O12

> <MOLECULAR_WEIGHT>
678.8516

> <EXACT_MASS>
678.430275458

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9917601172332411

> <JCHEM_AVERAGE_POLARIZABILITY>
74.40738139645134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.8995637256666664

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.131690626147549

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.569733135541187

> <JCHEM_PKA_STRONGEST_BASIC>
9.079810191442443

> <JCHEM_POLAR_SURFACE_AREA>
189.19999999999996

> <JCHEM_REFRACTIVITY>
172.48930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00828

> <NAME>
descladinose roxithromycin

$$$$