Mrv1652310211600282D          

 39 44  0  0  1  0            999 V2000
   -2.6972   14.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   14.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   13.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240   14.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132   15.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   15.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659   15.5411    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9874   13.9060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821   12.8967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9936   12.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   11.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   11.0504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3335   11.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7566   11.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5815   11.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833   11.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601   10.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352   10.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667   12.6418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0368   13.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   10.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540   10.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   10.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991    9.3096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    9.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    8.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892    7.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    7.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    8.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    6.9558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    6.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    7.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    6.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    5.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    5.4633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    5.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    5.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192    6.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9  3  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  1  0  0  0
 12 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12457

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)N2C(=O)NC3=NC=CC=C23)C2=C1C=CC=N2)C1=C(F)C(F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1

> <INCHI_KEY>
KRNAOFGYEFKHPB-ANJVHQHFSA-N

> <FORMULA>
C28H28F2N6O3

> <MOLECULAR_WEIGHT>
534.568

> <EXACT_MASS>
534.219095112

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
54.23288256523186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-9-yl 4-{2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.9469387892641037

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.696129484155795

> <JCHEM_PKA_STRONGEST_BASIC>
8.946823393501644

> <JCHEM_POLAR_SURFACE_AREA>
113.68

> <JCHEM_REFRACTIVITY>
139.57700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-9-yl 4-{2-oxo-3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12457

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Rimegepant

> <SYNONYMS>
Rimegepant

> <PRODUCTS>
Nurtec ODT; Vydura

> <SALTS>
Rimegepant sulfate

$$$$