Mrv1909 02052123432D          

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M  END
> <DATABASE_ID>
DB01263

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1

> <INCHI_KEY>
RAGOYPUPXAKGKH-XAKZXMRKSA-N

> <FORMULA>
C37H42F2N8O4

> <MOLECULAR_WEIGHT>
700.7774

> <EXACT_MASS>
700.329708282

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008107841515061699

> <JCHEM_AVERAGE_POLARIZABILITY>
74.27261102769833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
5.406185238

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.826501017537103

> <JCHEM_PKA_STRONGEST_BASIC>
3.9255232532955855

> <JCHEM_POLAR_SURFACE_AREA>
111.79000000000002

> <JCHEM_REFRACTIVITY>
200.70579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01263

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Posaconazole

> <SYNONYMS>
Posaconazole

> <PRODUCTS>
Apo-posaconazole; Gln-posaconazole; Jamp Posaconazole; Mint-posaconazole; Noxafil; Posaconazole; Posaconazole Accord; Posaconazole Ahcl; Posaconazole Sp; Posanol; Sandoz Posaconazole; Taro-posaconazole

> <INTERNATIONAL_BRANDS>
Noxafil

$$$$