Mrv2304 09152314442D          

 50 56  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB18251

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC=C1OC[C@@H]1CO[C@](CN2C=NC=N2)(C1)C1=CC=C(F)C=C1F)N1CCN(CC1)C1=CC=C(C=C1)C(=O)NC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H37F3N6O3/c1-26-18-33(46-16-14-45(15-17-46)32-9-2-28(3-10-32)37(48)44-31-7-4-29(39)5-8-31)11-13-36(26)49-21-27-20-38(50-22-27,23-47-25-42-24-43-47)34-12-6-30(40)19-35(34)41/h2-13,18-19,24-25,27H,14-17,20-23H2,1H3,(H,44,48)/t27-,38-/m1/s1

> <INCHI_KEY>
OSAMZQJKSCAOHA-CWRQMEKBSA-N

> <FORMULA>
C38H37F3N6O3

> <MOLECULAR_WEIGHT>
682.748

> <EXACT_MASS>
682.287923564

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9901976109859483

> <JCHEM_AVERAGE_POLARIZABILITY>
71.94631246573898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-(4-{[(3R,5R)-5-(2,4-difluorophenyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]oxolan-3-yl]methoxy}-3-methylphenyl)piperazin-1-yl]-N-(4-fluorophenyl)benzamide

> <JCHEM_LOGP>
6.965115297666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.967711506161507

> <JCHEM_PKA_STRONGEST_BASIC>
3.9940696007847896

> <JCHEM_POLAR_SURFACE_AREA>
84.75

> <JCHEM_REFRACTIVITY>
199.65489999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(4-{[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy}-3-methylphenyl)piperazin-1-yl]-N-(4-fluorophenyl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18251

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Opelconazole

> <SYNONYMS>
D-threo-pentitol, 2,5-anhydro-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-4-((4-(4-(4-(((4-fluorophenyl)amino)carbonyl)phenyl)-1-piperazinyl)-2-methylphenoxy)methyl)-1-(1h-1,2,4-triazol-1-yl)-; Opelconazole(inn)

$$$$