Mrv1909 02292002392D          

 40 41  0  0  0  0            999 V2000
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   -6.0158   -0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5875    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029    1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3013   -1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091   -2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800   -1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1300   -1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695   -0.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -0.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -0.4128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2978    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172   -0.4106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    0.0030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8462   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -0.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941    1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300   -0.4071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002   -1.2333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    2.0666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    1.2345    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -1.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436    1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    0.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    0.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    0.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    2.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
  7 10  1  0  0  0  0
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  2  3  1  0  0  0  0
 21 22  1  0  0  0  0
  4 11  1  0  0  0  0
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  5  6  2  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
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  6  1  1  0  0  0  0
 25 26  1  0  0  0  0
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  1  2  2  0  0  0  0
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  3  7  1  0  0  0  0
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  3  4  2  0  0  0  0
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  7  8  1  0  0  0  0
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  7  9  1  0  0  0  0
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 34 40  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05408

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](NC(=O)C(=O)NC1=C(C=CC=C1)C(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)COC1=C(F)C(F)=CC(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1

> <INCHI_KEY>
SCVHJVCATBPIHN-SJCJKPOMSA-N

> <FORMULA>
C26H27F4N3O7

> <MOLECULAR_WEIGHT>
569.51

> <EXACT_MASS>
569.178512873

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000238781037738

> <JCHEM_AVERAGE_POLARIZABILITY>
51.55540683868726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(2S)-2-{[(2-tert-butylphenyl)carbamoyl]formamido}propanamido]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.418093535333333

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.544970309986057

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5130199548138044

> <JCHEM_PKA_STRONGEST_BASIC>
-4.315304630890405

> <JCHEM_POLAR_SURFACE_AREA>
150.89999999999998

> <JCHEM_REFRACTIVITY>
132.39079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-yl hexanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05408

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Emricasan

> <SYNONYMS>
Emricasan; Emricasán; Emricasanum

$$$$