1263
  Mrv0541 02231215222D          

 51 57  0  0  1  0            999 V2000
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    3.5528   -4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -4.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6135    1.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6573    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3035

> <DATABASE_NAME>
t3db

> <SMILES>
CC[C@@H]([C@H](C)O)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2CO[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-AGDNISCASA-N

> <FORMULA>
C37H42F2N8O4

> <MOLECULAR_WEIGHT>
700.7774

> <EXACT_MASS>
700.329708282

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
74.2543702754968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{4-[4-(4-{[(5R)-5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-ylmethyl)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

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.406185237999999

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.826501017537158

> <JCHEM_PKA_STRONGEST_BASIC>
3.9297565284913887

> <JCHEM_POLAR_SURFACE_AREA>
111.78999999999998

> <JCHEM_REFRACTIVITY>
200.7057999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
posaconazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3035

> <NAME>
Posaconazole

> <CAS>
171228-49-2

> <SYNONYMS>
Noxafil

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Drug; Antifungal Agent; Antibiotic, Antifungal; Metabolite; Trypanocidal Agent; Synthetic Compound

$$$$