Mrv1652310201622412D          

 37 41  0  0  1  0            999 V2000
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    5.8633   -3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -3.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757   -2.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060   -3.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785   -1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933   -1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6577    0.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058   -0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2931   -1.6837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1101   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6180   -1.1484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4350   -1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7440   -2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3089   -0.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    1.2272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    0.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    1.9279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    1.1179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  9 10  1  0  0  0  0
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 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11712

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CO)C1=CC2=CC(NC(=O)C3(CC3)C3=CC=C4OC(F)(F)OC4=C3)=C(F)C=C2N1C[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1

> <INCHI_KEY>
MJUVRTYWUMPBTR-MRXNPFEDSA-N

> <FORMULA>
C26H27F3N2O6

> <MOLECULAR_WEIGHT>
520.505

> <EXACT_MASS>
520.182121086

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.79260830814968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-N-{1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl}cyclopropane-1-carboxamide

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
4.025537837

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.896975613908356

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.538956671083309

> <JCHEM_PKA_STRONGEST_BASIC>
-2.764811990948031

> <JCHEM_POLAR_SURFACE_AREA>
113.18

> <JCHEM_REFRACTIVITY>
125.5255

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-{1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl}cyclopropane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11712

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tezacaftor

> <SYNONYMS>
Tezacaftor

> <PRODUCTS>
Kaftrio; Symdeko; Symkevi; Trikafta

$$$$