Mrv1909 06251920592D          

 37 42  0  0  0  0            999 V2000
   -1.9150    0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098   -0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    2.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    2.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643    3.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791    1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347   -0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    2.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092   -1.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -2.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    2.9953    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -3.5036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -3.5233    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    1.4350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723    1.8941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803    3.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428    0.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212    2.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -2.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501   -2.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  2  0  0  0  0
 18 13  1  0  0  0  0
 19  4  1  0  0  0  0
 20  9  1  0  0  0  0
 20 19  2  0  0  0  0
 21  8  2  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25  5  1  0  0  0  0
 25  6  1  0  0  0  0
 25 14  1  0  0  0  0
 25 22  1  0  0  0  0
 27 16  1  0  0  0  0
 28 26  1  0  0  0  0
 29 26  1  0  0  0  0
 30 17  1  0  0  0  0
 30 22  1  0  0  0  0
 31 11  1  0  0  0  0
 31 18  1  0  0  0  0
 31 21  1  0  0  0  0
 32 12  1  0  0  0  0
 33 22  2  0  0  0  0
 34 23  1  0  0  0  0
 35 15  1  0  0  0  0
 35 23  1  0  0  0  0
 36 19  1  0  0  0  0
 36 26  1  0  0  0  0
 37 20  1  0  0  0  0
 37 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02579

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)C(O)OC(CO)CN2C3=CC(F)=C(NC(=O)C4(CC4)C4=CC5=C(OC(F)(F)O5)C=C4)C=C3C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H25F3N2O6/c1-24(2)21-8-13-7-17(16(27)10-18(13)31(21)11-15(12-32)35-23(24)34)30-22(33)25(5-6-25)14-3-4-19-20(9-14)37-26(28,29)36-19/h3-4,7-10,15,23,32,34H,5-6,11-12H2,1-2H3,(H,30,33)

> <INCHI_KEY>
BMKQCBWIEAQYOI-UHFFFAOYSA-N

> <FORMULA>
C26H25F3N2O6

> <MOLECULAR_WEIGHT>
518.489

> <EXACT_MASS>
518.166471022

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
50.59750736689572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-N-[8-fluoro-2-hydroxy-4-(hydroxymethyl)-1,1-dimethyl-1H,2H,4H,5H-[1,4]oxazepino[4,5-a]indol-9-yl]cyclopropane-1-carboxamide

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
4.823017467666668

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.050418302321306

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.37851137249711

> <JCHEM_PKA_STRONGEST_BASIC>
-2.964851848313905

> <JCHEM_POLAR_SURFACE_AREA>
102.18

> <JCHEM_REFRACTIVITY>
123.04529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[8-fluoro-2-hydroxy-4-(hydroxymethyl)-1,1-dimethyl-2H,4H,5H-[1,4]oxazepino[4,5-a]indol-9-yl]cyclopropane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02579

> <NAME>
M1 Metabolite, Tezacaftor

> <UNII>
W7IY3YL3Y6

$$$$