Mrv1909 06251921012D          

 39 43  0  0  0  0            999 V2000
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   -0.5927   -2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    1.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    3.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680    0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078   -1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228   -2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727   -1.5831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7752    0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    1.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -1.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747    2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    1.3133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    1.5952    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    2.6993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    1.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.3842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -1.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    1.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -3.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -3.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    1.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    2.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -2.4000    0.0000 H   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
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 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
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 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
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 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
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 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
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 34 22  2  0  0  0  0
 35 23  2  0  0  0  0
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 37 19  1  0  0  0  0
 37 26  1  0  0  0  0
 38 20  1  0  0  0  0
 38 26  1  0  0  0  0
 15 39  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02580

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CO)CN1C2=CC(F)=C(NC(=O)C3(CC3)C3=CC4=C(OC(F)(F)O4)C=C3)C=C2C=C1C(C)(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H25F3N2O7/c1-24(2,23(35)36)21-8-13-7-17(16(27)10-18(13)31(21)11-15(33)12-32)30-22(34)25(5-6-25)14-3-4-19-20(9-14)38-26(28,29)37-19/h3-4,7-10,15,32-33H,5-6,11-12H2,1-2H3,(H,30,34)(H,35,36)/t15-/m1/s1

> <INCHI_KEY>
YZMJWDVWMSBXMZ-OAHLLOKOSA-N

> <FORMULA>
C26H25F3N2O7

> <MOLECULAR_WEIGHT>
534.488

> <EXACT_MASS>
534.161385642

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
51.34651204672775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{5-[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropaneamido]-1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-1H-indol-2-yl}-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
4.498001592666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.538213834902196

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0248457408140865

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9580523798760456

> <JCHEM_POLAR_SURFACE_AREA>
130.25

> <JCHEM_REFRACTIVITY>
125.46799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-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>
DBMET02580

> <NAME>
M2 Metabolite, Tezacaftor

> <UNII>
SPY6P23P6A

$$$$