Mrv0541 07091309132D          

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   10.7652  -12.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8847  -12.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5352  -11.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM021405

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)C(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2COC(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

> <INCHI_KEY>
ISJVOEOJQLKSJU-UHFFFAOYSA-N

> <FORMULA>
C35H38Cl2N8O5

> <MOLECULAR_WEIGHT>
721.633

> <EXACT_MASS>
720.23422178

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
76.422702188592

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-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

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
6.158513782666667

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.834891095205588

> <JCHEM_PKA_STRONGEST_BASIC>
3.9185577877191213

> <JCHEM_POLAR_SURFACE_AREA>
121.02000000000002

> <JCHEM_REFRACTIVITY>
201.83849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hydroxy Itraconazole

$$$$