Mrv1909 05201914592D          

 37 40  0  0  1  0            999 V2000
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    2.5200   -1.0952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8904   -3.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -3.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4054   -3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -4.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -5.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -5.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -4.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -3.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -5.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -6.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -0.8298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9121   -0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -0.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990    0.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080    0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -0.2849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -1.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231   -1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9736   -2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0009    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    2.2585    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.2317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  8 13  1  0  0  0  0
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  2 16  1  0  0  0  0
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 26 29  2  0  0  0  0
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 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15204

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](C1=NC(=CS1)C1=CC=C(C=C1)C#N)[C@@](CN1C=NC=N1)(OCOP(O)(O)=O)C1=CC=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C23H20F2N5O5PS/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33)/t15-,23+/m0/s1

> <INCHI_KEY>
SYTNEMZCCLUTNX-NPMXOYFQSA-N

> <FORMULA>
C23H20F2N5O5PS

> <MOLECULAR_WEIGHT>
547.47

> <EXACT_MASS>
547.089083262

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
50.77891622438587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-yl]oxy}methoxy)phosphonic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.877924093824846

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.512589216871125

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2631676415433695

> <JCHEM_PKA_STRONGEST_BASIC>
2.369707574829034

> <JCHEM_POLAR_SURFACE_AREA>
143.38000000000002

> <JCHEM_REFRACTIVITY>
140.66659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15204

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fosravuconazole

> <SYNONYMS>
Fosravuconazole

$$$$