Mrv2304 02212421492D          

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M  END
> <DATABASE_ID>
DBMET00374

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)C(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@@H]2CO[C@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3/t24?,25?,31-,35-/m1/s1

> <INCHI_KEY>
ISJVOEOJQLKSJU-SQWDFJLRSA-N

> <FORMULA>
C35H38Cl2N8O5

> <MOLECULAR_WEIGHT>
721.64

> <EXACT_MASS>
720.2342218

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.990061012941853

> <JCHEM_AVERAGE_POLARIZABILITY>
75.4509696790895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{4-[4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-(3-hydroxybutan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

> <JCHEM_LOGP>
6.158513782666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.834891095205531

> <JCHEM_PKA_STRONGEST_BASIC>
3.9140488757947383

> <JCHEM_POLAR_SURFACE_AREA>
121.02000000000002

> <JCHEM_REFRACTIVITY>
201.83849999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyitraconazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00374

> <NAME>
Hydroxyitraconazole

> <CAS_NUMBER>
207970-87-4

> <UNII>
0X2BAV045O

$$$$