Mrv1572004011602402D          

 58 61  0  0  0  0            999 V2000
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    2.7818   -0.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5443    0.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  2  0  0  0  0
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 39  3  1  0  0  0  0
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 51 33  1  0  0  0  0
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 56 55  2  0  0  0  0
 22 57  1  6  0  0  0
 58 23  1  0  0  0  0
M  CHG  2  44   1  52  -1
M  END
> <DATABASE_ID>
DBSALT001102

> <DATABASE_NAME>
drugbank

> <SMILES>
OS([O-])(=O)=O.[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H35F2N8O5S.H2O4S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;1-5(2,3)4/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1/t22-,23?,35+;/m0./s1

> <INCHI_KEY>
LWXUIUUOMSMZKJ-KLFWAVJMSA-M

> <FORMULA>
C35H36F2N8O9S2

> <MOLECULAR_WEIGHT>
814.84

> <EXACT_MASS>
814.201473445

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.63137555841584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-[1-({methyl[3-({[2-(methylamino)acetyl]oxy}methyl)pyridin-2-yl]carbamoyl}oxy)ethyl]-1H-1,2,4-triazol-4-ium hydrogen sulfate

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
0.5240892791949233

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.153925618665252

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.574153445572495

> <JCHEM_PKA_STRONGEST_BASIC>
6.447909071606407

> <JCHEM_POLAR_SURFACE_AREA>
159.36999999999995

> <JCHEM_REFRACTIVITY>
193.86029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-[1-({methyl[3-({[2-(methylamino)acetyl]oxy}methyl)pyridin-2-yl]carbamoyl}oxy)ethyl]-1,2,4-triazol-4-ium hydrogen sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001102

> <NAME>
Isavuconazonium sulfate

> <DRUG_DRUGBANK_ID>
DB06636

> <DRUG_NAME>
Isavuconazonium

> <CAS_NUMBER>
946075-13-4

> <UNII>
31Q44514JV

$$$$