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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 20:45:46 UTC

Update Date

2021-09-24 20:45:46 UTC

HMDB ID

HMDB0304882

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ubrogepant

Description

Ubrogepant, also known as ubrelvy, belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on Ubrogepant.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309242122462D          

 40 45  0  0  1  0            999 V2000
    7.9207    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4081    3.5240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7116    2.7568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1990    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    2.2311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8703    1.5847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    2.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    1.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325   -0.3546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806   -0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   -0.3175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3895    0.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -1.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -1.1681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -0.1132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503    0.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    2.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632    3.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    3.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    4.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8010    5.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4474    4.5456    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546    5.5708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    5.7047    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5277    2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0403    3.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564    3.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1600    2.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6474    1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8313    1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  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
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
 21 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  3 35  1  6  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
M  END

HMDB0304882
     RDKit          3D
Ubrogepant
 66 71  0  0  0  0  0  0  0  0999 V2000
   -4.5922    0.2492    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    0.6387    0.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4037   -0.4577   -0.7852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0765   -1.7151   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4021   -1.8665   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1150   -3.0184   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382   -4.0568    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408   -3.8887    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -2.7598    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -0.5233   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    0.6885   -1.2419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8947    0.8518   -0.8405 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    0.8088   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    0.6178   -2.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    0.9811   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    2.2331   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    2.4227   -0.7769 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    1.3794   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768    0.1270   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -0.0959   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085   -0.8682   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117   -0.0714    0.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6261    1.3537    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512   -0.1898    1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    0.1293    2.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573   -0.7463    2.4651 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7418   -0.9782    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0004   -1.4980    1.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7192   -1.6558    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1615   -1.2788   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8654   -0.7433   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500   -0.5902    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    1.8956   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    3.0516   -1.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    1.9017   -0.2349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170    3.1546    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002    3.7773    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295    4.9760    1.4780 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610    4.1441    1.3770 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429    3.0660    2.4987 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    0.7380    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    0.4908    2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229   -0.8322    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0171    0.7638   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143   -0.1794   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8828   -1.0539   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1516   -3.1529   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1195   -4.9417    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879   -4.7171    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692   -2.6556    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046   -1.4689   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -0.6283    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565    0.5501   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    1.0068    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    3.0991   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -1.0963   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482   -1.6110    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320   -1.4873   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287    1.6279   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944    2.0847    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0488   -0.9498    3.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7372   -2.0768    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7420   -1.4077   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4521   -0.4546   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194    2.9886    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811    3.9183   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
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 31 32  2  0
 11 33  1  0
 33 34  2  0
 33 35  1  0
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 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 35  2  1  0
  9  4  1  0
 20 15  1  0
 32 22  1  0
 23 18  1  0
 32 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  1
  3 45  1  6
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 30 63  1  0
 31 64  1  0
 36 65  1  0
 36 66  1  0
M  END


  Mrv1652309242122462D          

 40 45  0  0  1  0            999 V2000
    7.9207    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4081    3.5240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7116    2.7568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1990    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    2.2311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8703    1.5847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    2.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3325   -0.3546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
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 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
 21 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  3 35  1  6  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304882

> <DATABASE_NAME>
hmdb

> <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_POLARIZABILITY>
53.19110758699461

> <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

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.0684898653333335

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.797011137805654

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.742139146272967

> <JCHEM_PKA_STRONGEST_BASIC>
3.825860235413918

> <JCHEM_POLAR_SURFACE_AREA>
104.29

> <JCHEM_REFRACTIVITY>
140.96739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304882
     RDKit          3D
Ubrogepant
 66 71  0  0  0  0  0  0  0  0999 V2000
   -4.5922    0.2492    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    0.6387    0.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4037   -0.4577   -0.7852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0765   -1.7151   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4021   -1.8665   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1150   -3.0184   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382   -4.0568    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408   -3.8887    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -2.7598    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -0.5233   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    0.6885   -1.2419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8947    0.8518   -0.8405 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    0.8088   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    0.6178   -2.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    0.9811   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    2.2331   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    2.4227   -0.7769 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    1.3794   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768    0.1270   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -0.0959   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085   -0.8682   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117   -0.0714    0.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6261    1.3537    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512   -0.1898    1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    0.1293    2.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573   -0.7463    2.4651 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7418   -0.9782    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0004   -1.4980    1.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7192   -1.6558    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1615   -1.2788   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8654   -0.7433   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500   -0.5902    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    1.8956   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    3.0516   -1.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    1.9017   -0.2349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170    3.1546    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002    3.7773    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295    4.9760    1.4780 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610    4.1441    1.3770 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429    3.0660    2.4987 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    0.7380    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    0.4908    2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229   -0.8322    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0171    0.7638   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143   -0.1794   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8828   -1.0539   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1516   -3.1529   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1195   -4.9417    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879   -4.7171    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692   -2.6556    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046   -1.4689   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -0.6283    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565    0.5501   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    1.0068    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    3.0991   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -1.0963   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482   -1.6110    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320   -1.4873   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287    1.6279   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944    2.0847    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0488   -0.9498    3.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7372   -2.0768    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7420   -1.4077   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4521   -0.4546   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194    2.9886    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811    3.9183   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  1
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 11 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 35  2  1  0
  9  4  1  0
 20 15  1  0
 32 22  1  0
 23 18  1  0
 32 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  1
  3 45  1  6
  5 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  6
 12 54  1  0
 16 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 26 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 36 65  1  0
 36 66  1  0
M  END

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  C   UNK     0      14.785   7.785   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.828   6.578   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.395   5.146   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.438   3.939   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.915   4.165   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      10.958   2.958   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.434   3.183   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.868   4.615   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.478   1.977   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.044   0.545   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       8.087  -0.662   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.564  -0.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.377  -1.418   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.077  -0.593   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.460   0.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.997   0.995   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.954   2.202   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.694  -2.084   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.675  -3.271   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       2.157  -2.180   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.590  -0.748   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.147  -0.211   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.110   1.307   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.077   2.288   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.520   1.751   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.777   0.233   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.348   5.597   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.825   5.822   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      12.305   6.803   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      11.738   8.235   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.695   9.442   0.000  0.00  0.00           C+0
HETATM   32  F   UNK     0      13.902   8.485   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0      11.489  10.399   0.000  0.00  0.00           F+0
HETATM   34  F   UNK     0      13.652  10.649   0.000  0.00  0.00           F+0
HETATM   35  C   UNK     0      15.918   4.921   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.875   6.127   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.399   5.902   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.965   4.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.008   3.263   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.485   3.489   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18   26                                             
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16    9                                                       
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   14   21                                                  
CONECT   27    5   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    2   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35    3   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

COMPND    HMDB0304882
HETATM    1  C1  UNL     1      -4.592   0.249   1.573  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.947   0.639   0.169  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.404  -0.458  -0.785  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.077  -1.715  -0.429  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.402  -1.866  -0.856  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.115  -3.018  -0.590  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.538  -4.057   0.106  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.241  -3.889   0.514  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.504  -2.760   0.267  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.912  -0.523  -0.670  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.279   0.689  -1.242  1.00  0.00           C  
HETATM   12  N1  UNL     1      -0.895   0.852  -0.840  1.00  0.00           N  
HETATM   13  C12 UNL     1       0.185   0.809  -1.755  1.00  0.00           C  
HETATM   14  O1  UNL     1      -0.097   0.618  -2.966  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.574   0.981  -1.301  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.143   2.233  -1.188  1.00  0.00           C  
HETATM   17  N2  UNL     1       3.401   2.423  -0.777  1.00  0.00           N  
HETATM   18  C15 UNL     1       4.221   1.379  -0.434  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.677   0.127  -0.538  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.360  -0.096  -0.967  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.709  -0.868  -0.129  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.812  -0.071   0.493  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.626   1.354   0.039  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.651  -0.190   1.975  1.00  0.00           C  
HETATM   25  O2  UNL     1       4.666   0.129   2.662  1.00  0.00           O  
HETATM   26  N3  UNL     1       6.857  -0.746   2.465  1.00  0.00           N  
HETATM   27  C22 UNL     1       7.742  -0.978   1.382  1.00  0.00           C  
HETATM   28  N4  UNL     1       9.000  -1.498   1.392  1.00  0.00           N  
HETATM   29  C23 UNL     1       9.719  -1.656   0.259  1.00  0.00           C  
HETATM   30  C24 UNL     1       9.162  -1.279  -0.949  1.00  0.00           C  
HETATM   31  C25 UNL     1       7.865  -0.743  -0.960  1.00  0.00           C  
HETATM   32  C26 UNL     1       7.150  -0.590   0.200  1.00  0.00           C  
HETATM   33  C27 UNL     1      -3.076   1.896  -0.948  1.00  0.00           C  
HETATM   34  O3  UNL     1      -2.674   3.052  -1.356  1.00  0.00           O  
HETATM   35  N5  UNL     1      -4.285   1.902  -0.235  1.00  0.00           N  
HETATM   36  C28 UNL     1      -4.917   3.155   0.090  1.00  0.00           C  
HETATM   37  C29 UNL     1      -4.500   3.777   1.375  1.00  0.00           C  
HETATM   38  F1  UNL     1      -5.230   4.976   1.478  1.00  0.00           F  
HETATM   39  F2  UNL     1      -3.161   4.144   1.377  1.00  0.00           F  
HETATM   40  F3  UNL     1      -4.843   3.066   2.499  1.00  0.00           F  
HETATM   41  H1  UNL     1      -3.651   0.738   1.918  1.00  0.00           H  
HETATM   42  H2  UNL     1      -5.438   0.491   2.283  1.00  0.00           H  
HETATM   43  H3  UNL     1      -4.423  -0.832   1.730  1.00  0.00           H  
HETATM   44  H4  UNL     1      -6.017   0.764  -0.018  1.00  0.00           H  
HETATM   45  H5  UNL     1      -4.714  -0.179  -1.824  1.00  0.00           H  
HETATM   46  H6  UNL     1      -6.883  -1.054  -1.412  1.00  0.00           H  
HETATM   47  H7  UNL     1      -8.152  -3.153  -0.915  1.00  0.00           H  
HETATM   48  H8  UNL     1      -7.120  -4.942   0.297  1.00  0.00           H  
HETATM   49  H9  UNL     1      -4.788  -4.717   1.066  1.00  0.00           H  
HETATM   50  H10 UNL     1      -3.469  -2.656   0.595  1.00  0.00           H  
HETATM   51  H11 UNL     1      -2.605  -1.469  -1.202  1.00  0.00           H  
HETATM   52  H12 UNL     1      -2.692  -0.628   0.434  1.00  0.00           H  
HETATM   53  H13 UNL     1      -2.257   0.550  -2.362  1.00  0.00           H  
HETATM   54  H14 UNL     1      -0.688   1.007   0.159  1.00  0.00           H  
HETATM   55  H15 UNL     1       1.522   3.099  -1.452  1.00  0.00           H  
HETATM   56  H16 UNL     1       1.959  -1.096  -1.039  1.00  0.00           H  
HETATM   57  H17 UNL     1       4.248  -1.611   0.585  1.00  0.00           H  
HETATM   58  H18 UNL     1       5.032  -1.487  -1.000  1.00  0.00           H  
HETATM   59  H19 UNL     1       6.329   1.628  -0.788  1.00  0.00           H  
HETATM   60  H20 UNL     1       5.794   2.085   0.872  1.00  0.00           H  
HETATM   61  H21 UNL     1       7.049  -0.950   3.491  1.00  0.00           H  
HETATM   62  H22 UNL     1      10.737  -2.077   0.275  1.00  0.00           H  
HETATM   63  H23 UNL     1       9.742  -1.408  -1.853  1.00  0.00           H  
HETATM   64  H24 UNL     1       7.452  -0.455  -1.932  1.00  0.00           H  
HETATM   65  H25 UNL     1      -6.019   2.989   0.139  1.00  0.00           H  
HETATM   66  H26 UNL     1      -4.781   3.918  -0.704  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   35   44
CONECT    3    4   10   45
CONECT    4    5    5    9
CONECT    5    6   46
CONECT    6    7    7   47
CONECT    7    8   48
CONECT    8    9    9   49
CONECT    9   50
CONECT   10   11   51   52
CONECT   11   12   33   53
CONECT   12   13   54
CONECT   13   14   14   15
CONECT   15   16   16   20
CONECT   16   17   55
CONECT   17   18   18
CONECT   18   19   23
CONECT   19   20   20   21
CONECT   20   56
CONECT   21   22   57   58
CONECT   22   23   24   32
CONECT   23   59   60
CONECT   24   25   25   26
CONECT   26   27   61
CONECT   27   28   28   32
CONECT   28   29
CONECT   29   30   30   62
CONECT   30   31   63
CONECT   31   32   32   64
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   37   65   66
CONECT   37   38   39   40
END

HMDB0304882
     RDKit          3D
Ubrogepant
 66 71  0  0  0  0  0  0  0  0999 V2000
   -4.5922    0.2492    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    0.6387    0.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4037   -0.4577   -0.7852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0765   -1.7151   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4021   -1.8665   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1150   -3.0184   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382   -4.0568    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408   -3.8887    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -2.7598    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -0.5233   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    0.6885   -1.2419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8947    0.8518   -0.8405 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    0.8088   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    0.6178   -2.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    0.9811   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    2.2331   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    2.4227   -0.7769 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    1.3794   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768    0.1270   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -0.0959   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085   -0.8682   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117   -0.0714    0.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6261    1.3537    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512   -0.1898    1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    0.1293    2.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573   -0.7463    2.4651 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7418   -0.9782    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0004   -1.4980    1.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7192   -1.6558    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1615   -1.2788   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8654   -0.7433   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500   -0.5902    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    1.8956   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    3.0516   -1.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    1.9017   -0.2349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170    3.1546    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002    3.7773    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295    4.9760    1.4780 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610    4.1441    1.3770 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429    3.0660    2.4987 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    0.7380    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    0.4908    2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229   -0.8322    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0171    0.7638   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143   -0.1794   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8828   -1.0539   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1516   -3.1529   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1195   -4.9417    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879   -4.7171    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692   -2.6556    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046   -1.4689   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -0.6283    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565    0.5501   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    1.0068    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    3.0991   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -1.0963   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482   -1.6110    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320   -1.4873   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287    1.6279   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944    2.0847    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0488   -0.9498    3.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7372   -2.0768    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7420   -1.4077   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4521   -0.4546   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194    2.9886    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811    3.9183   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  1
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 11 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 35  2  1  0
  9  4  1  0
 20 15  1  0
 32 22  1  0
 23 18  1  0
 32 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  1
  3 45  1  6
  5 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  6
 12 54  1  0
 16 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 26 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 36 65  1  0
 36 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1',2',5,7-Tetrahydro-N-((3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3-piperidinyl)-2'-oxo-, (6S)- spiro(6H-cyclopenta(b)pyridine-6,3'-(3H)pyrrolo(2,3-b)pyridine)-3-carboxamide	MeSH
Ubrelvy	MeSH

Chemical Formula

C₂₉H₂₆F₃N₅O₃

Average Molecular Weight

549.554

Monoisotopic Molecular Weight

549.198774206

IUPAC Name

(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

Traditional Name

(6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxo-5,7-dihydro-1'H-spiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide

CAS Registry Number

Not Available

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

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Phenylpiperidine
Pyridine carboxylic acid or derivatives
Pyrrolopyridine
Delta-lactam
Piperidinone
Monocyclic benzene moiety
Piperidine
Pyridine
Benzenoid
Imidolactam
Heteroaromatic compound
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Lactam
Azacycle
Organoheterocyclic compound
Carbonyl group
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Organic oxide
Alkyl halide
Hydrocarbon derivative
Alkyl fluoride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.06	ALOGPS
logP	3.07	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.74	ChemAxon
pKa (Strongest Basic)	3.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	140.97 m³·mol⁻¹	ChemAxon
Polarizability	53.19 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	224.812	32859911
AllCCS	[M+H-H2O]+	223.319	32859911
AllCCS	[M+Na]+	226.546	32859911
AllCCS	[M+NH4]+	226.163	32859911
AllCCS	[M-H]-	217.667	32859911
AllCCS	[M+Na-2H]-	218.928	32859911
AllCCS	[M+HCOO]-	220.463	32859911
DeepCCS	[M-2H]-	253.336	30932474
DeepCCS	[M+Na]+	227.932	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ubrogepant,1TMS,isomer #1	C[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](N(C(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC2=NC=CC=C24)[Si](C)(C)C)C(=O)N1CC(F)(F)F	4021.4	Semi standard non polar	33892256
Ubrogepant,1TMS,isomer #1	C[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](N(C(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC2=NC=CC=C24)[Si](C)(C)C)C(=O)N1CC(F)(F)F	3928.5	Standard non polar	33892256
Ubrogepant,1TMS,isomer #1	C[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](N(C(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC2=NC=CC=C24)[Si](C)(C)C)C(=O)N1CC(F)(F)F	5262.5	Standard polar	33892256
Ubrogepant,1TMS,isomer #2	C[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)N([Si](C)(C)C)C2=NC=CC=C24)C(=O)N1CC(F)(F)F	3903.8	Semi standard non polar	33892256
Ubrogepant,1TMS,isomer #2	C[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)N([Si](C)(C)C)C2=NC=CC=C24)C(=O)N1CC(F)(F)F	3872.4	Standard non polar	33892256
Ubrogepant,1TMS,isomer #2	C[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)N([Si](C)(C)C)C2=NC=CC=C24)C(=O)N1CC(F)(F)F	4918.9	Standard polar	33892256
Ubrogepant,2TMS,isomer #1	C[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](N(C(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)N([Si](C)(C)C)C2=NC=CC=C24)[Si](C)(C)C)C(=O)N1CC(F)(F)F	3851.3	Semi standard non polar	33892256
Ubrogepant,2TMS,isomer #1	C[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](N(C(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)N([Si](C)(C)C)C2=NC=CC=C24)[Si](C)(C)C)C(=O)N1CC(F)(F)F	3958.7	Standard non polar	33892256
Ubrogepant,2TMS,isomer #1	C[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](N(C(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)N([Si](C)(C)C)C2=NC=CC=C24)[Si](C)(C)C)C(=O)N1CC(F)(F)F	4658.3	Standard polar	33892256
Ubrogepant,1TBDMS,isomer #1	C[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](N(C(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC2=NC=CC=C24)[Si](C)(C)C(C)(C)C)C(=O)N1CC(F)(F)F	4224.7	Semi standard non polar	33892256
Ubrogepant,1TBDMS,isomer #1	C[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](N(C(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC2=NC=CC=C24)[Si](C)(C)C(C)(C)C)C(=O)N1CC(F)(F)F	4139.2	Standard non polar	33892256
Ubrogepant,1TBDMS,isomer #1	C[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](N(C(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC2=NC=CC=C24)[Si](C)(C)C(C)(C)C)C(=O)N1CC(F)(F)F	5318.0	Standard polar	33892256
Ubrogepant,1TBDMS,isomer #2	C[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)N([Si](C)(C)C(C)(C)C)C2=NC=CC=C24)C(=O)N1CC(F)(F)F	4147.3	Semi standard non polar	33892256
Ubrogepant,1TBDMS,isomer #2	C[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)N([Si](C)(C)C(C)(C)C)C2=NC=CC=C24)C(=O)N1CC(F)(F)F	4078.5	Standard non polar	33892256
Ubrogepant,1TBDMS,isomer #2	C[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)N([Si](C)(C)C(C)(C)C)C2=NC=CC=C24)C(=O)N1CC(F)(F)F	4955.0	Standard polar	33892256
Ubrogepant,2TBDMS,isomer #1	C[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](N(C(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)N([Si](C)(C)C(C)(C)C)C2=NC=CC=C24)[Si](C)(C)C(C)(C)C)C(=O)N1CC(F)(F)F	4256.2	Semi standard non polar	33892256
Ubrogepant,2TBDMS,isomer #1	C[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](N(C(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)N([Si](C)(C)C(C)(C)C)C2=NC=CC=C24)[Si](C)(C)C(C)(C)C)C(=O)N1CC(F)(F)F	4359.5	Standard non polar	33892256
Ubrogepant,2TBDMS,isomer #1	C[C@@H]1[C@H](C2=CC=CC=C2)C[C@H](N(C(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)N([Si](C)(C)C(C)(C)C)C2=NC=CC=C24)[Si](C)(C)C(C)(C)C)C(=O)N1CC(F)(F)F	4730.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubrogepant 10V, Positive-QTOF	splash10-0udi-0000090000-0cfe5a983cdb8891b7ed	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubrogepant 20V, Positive-QTOF	splash10-0udi-0190170000-ca1059f86268a85b56f6	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubrogepant 40V, Positive-QTOF	splash10-01oy-1493110000-d4c775974e4f4f00f423	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubrogepant 10V, Negative-QTOF	splash10-0002-0000090000-cf0099572a2416f866bf	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubrogepant 20V, Negative-QTOF	splash10-0002-1030290000-5ce776e3f083d87e95d4	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ubrogepant 40V, Negative-QTOF	splash10-0573-3393150000-6cb6bb1cf6148044bcba	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28536135

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68748835

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Ubrogepant (HMDB0304882)

MOL for HMDB0304882 (Ubrogepant)

3D MOL for HMDB0304882 (Ubrogepant)

3D SDF for HMDB0304882 (Ubrogepant)

3D-SDF for HMDB0304882 (Ubrogepant)

PDB for HMDB0304882 (Ubrogepant)

3D PDB for HMDB0304882 (Ubrogepant)

SMILES for HMDB0304882 (Ubrogepant)

INCHI for HMDB0304882 (Ubrogepant)

Structure for HMDB0304882 (Ubrogepant)

3D Structure for HMDB0304882 (Ubrogepant)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra