Mrv1572004051615542D          

 53 57  0  0  0  0            999 V2000
   -3.3402   -3.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040   -1.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    5.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165    0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -5.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -4.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -0.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653   -4.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    2.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    3.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -2.8549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4915   -1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979   -3.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -3.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020   -0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    3.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -0.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -2.7686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3465   -5.3794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -3.4397    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    3.2070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    4.6650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -0.3362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -0.6382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346   -1.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    0.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -1.0507    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6029   -1.4632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    3.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -1.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -2.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    2.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040   -0.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145   -2.1874    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -2.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -1.7652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 22  1  1  1  0  0  0
 23  2  1  0  0  0  0
 24  7  2  0  0  0  0
 24  8  1  0  0  0  0
 24 15  1  0  0  0  0
 25  9  2  0  0  0  0
 25 10  1  0  0  0  0
 26  6  1  0  0  0  0
 26 17  1  0  0  0  0
 27 11  1  0  0  0  0
 27 14  2  0  0  0  0
 28 14  1  0  0  0  0
 29 12  1  0  0  0  0
 29 28  2  0  0  0  0
 30 18  2  0  0  0  0
 30 25  1  0  0  0  0
 31 16  1  0  0  0  0
 32 26  2  0  0  0  0
 33 22  1  0  0  0  0
 35 19  1  0  0  0  0
 35 22  1  0  0  0  0
 35 28  1  6  0  0  0
 36 27  1  0  0  0  0
 37 29  1  0  0  0  0
 38 15  3  0  0  0  0
 39  3  1  0  0  0  0
 39 16  1  0  0  0  0
 40 13  2  0  0  0  0
 40 32  1  0  0  0  0
 41 20  2  0  0  0  0
 42 30  1  0  0  0  0
 42 33  2  0  0  0  0
 43  4  1  0  0  0  0
 43 32  1  0  0  0  0
 43 34  1  0  0  0  0
 44 20  1  0  0  0  0
 44 21  2  0  0  0  0
 44 23  1  0  0  0  0
 45 19  1  0  0  0  0
 45 21  1  0  0  0  0
 45 41  1  0  0  0  0
 46 31  2  0  0  0  0
 47 34  2  0  0  0  0
 35 48  1  1  0  0  0
 49 17  1  0  0  0  0
 49 31  1  0  0  0  0
 50 23  1  0  0  0  0
 50 34  1  0  0  0  0
 51 18  1  0  0  0  0
 51 33  1  0  0  0  0
 22 52  1  6  0  0  0
 53 23  1  0  0  0  0
M  CHG  1  44   1
M  END
> <DATABASE_ID>
DB06636

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1

> <INCHI_KEY>
RSWOJTICKMKTER-QXLBVTBOSA-N

> <FORMULA>
C35H35F2N8O5S

> <MOLECULAR_WEIGHT>
717.77

> <EXACT_MASS>
717.241370179

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
71.63137555841584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <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

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
0.5240892791949233

> <ALOGPS_LOGS>
-5.16

> <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>
5.16e-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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06636

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Isavuconazonium

> <SYNONYMS>
Isavuconazonium

> <PRODUCTS>
Cresemba

> <SALTS>
Isavuconazonium sulfate

$$$$