Mrv1909 12291907022D          

 40 45  0  0  0  0            999 V2000
    1.4300   -2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -2.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147   -1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -1.9501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2147   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692   -1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -0.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -0.9855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692   -2.3626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -2.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483   -1.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -0.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296   -3.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    1.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1421   -0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    0.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8566    0.9373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1421    2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071    2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    2.1001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    2.9239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    3.3732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000   -0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    1.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  1  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 10 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 18  1  0  0  0  0
 17 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 22 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 22 28  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  2  0  0  0  0
 26 33  1  1  0  0  0
 23 39  2  0  0  0  0
 27 40  1  1  0  0  0
 24 20  1  1  0  0  0
M  END
> <DATABASE_ID>
DB15328

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1[C@@H](C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC2=NC=CC=C42)C(=O)N1CC(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H26F3N5O3/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40)/t16-,20-,22+,28+/m1/s1

> <INCHI_KEY>
DDOOFTLHJSMHLN-ZQHRPCGSSA-N

> <FORMULA>
C29H26F3N5O3

> <MOLECULAR_WEIGHT>
549.554

> <EXACT_MASS>
549.198774206

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.00068969621855

> <JCHEM_AVERAGE_POLARIZABILITY>
53.7776847685017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide

> <JCHEM_LOGP>
3.0684898653333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.797011137805653

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.742139146272967

> <JCHEM_PKA_STRONGEST_BASIC>
3.825860235413918

> <JCHEM_POLAR_SURFACE_AREA>
104.28999999999999

> <JCHEM_REFRACTIVITY>
140.9674

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
ubrogepant

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15328

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ubrogepant

> <SYNONYMS>
Ubrogepant; Ubrogépant; Ubrogepantum

> <PRODUCTS>
Ubrelvy

$$$$