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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:21:51 UTC

Update Date

2021-09-26 23:05:04 UTC

HMDB ID

HMDB0252472

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fostemsavir

Description

Fostemsavir belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring. Based on a literature review very few articles have been published on Fostemsavir. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fostemsavir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fostemsavir is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652310201622482D          

 41 45  0  0  0  0            999 V2000
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1483    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
M  END

HMDB0252472
     RDKit          3D
Fostemsavir
 67 71  0  0  0  0  0  0  0  0999 V2000
    0.9119    2.7376   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    1.4962   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    1.4349   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514    2.5683   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802    2.5135   -0.6978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    1.3751   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2723    1.3745   -0.3326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    1.8607    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2791    1.7389    0.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4313    1.1750   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7568    0.8648   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062    0.9743   -1.1721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426    0.2255   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2842   -1.0160   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 66  1  0
 41 67  1  0
M  END


  Mrv1652310201622482D          

 41 45  0  0  0  0            999 V2000
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  8  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
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 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
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252472

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C(=CN(COP(O)(O)=O)C2=C(N=C1)N1C=NC(C)=N1)C(=O)C(=O)N1CCN(CC1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38)

> <INCHI_KEY>
SWMDAPWAQQTBOG-UHFFFAOYSA-N

> <FORMULA>
C25H26N7O8P

> <MOLECULAR_WEIGHT>
583.498

> <EXACT_MASS>
583.158047823

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
56.79304045626249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl}methoxy)phosphonic acid

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
-0.18342954915329077

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.45477877455064

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2549643930808827

> <JCHEM_PKA_STRONGEST_BASIC>
1.8688668552001455

> <JCHEM_POLAR_SURFACE_AREA>
182.21

> <JCHEM_REFRACTIVITY>
145.60099999999989

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl}methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252472
     RDKit          3D
Fostemsavir
 67 71  0  0  0  0  0  0  0  0999 V2000
    0.9119    2.7376   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    1.4962   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    1.4349   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514    2.5683   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802    2.5135   -0.6978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    1.3751   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2723    1.3745   -0.3326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    1.8607    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2791    1.7389    0.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4313    1.1750   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7568    0.8648   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062    0.9743   -1.1721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426    0.2255   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308    0.2568   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -1.0160   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061   -1.4217   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -2.2856   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -0.7994    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    0.0251    1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -1.0531    1.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.3959    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    0.0620    1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206   -0.9505    0.7053 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082   -0.7956    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508   -1.8944   -0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2092    0.2768   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    1.4861    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    2.5352    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0606    2.3296   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2076    1.1395   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2999    0.1414   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -2.2593    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -1.9684    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -1.7887    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132   -1.0342    0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214   -1.5534    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384   -1.9988   -1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8867   -2.6231   -0.8594 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.7201   -2.1388   -2.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6120   -2.2105    0.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8086   -4.3276   -0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    3.1814   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    2.6001   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833    3.4532   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    3.4962   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873    2.2728    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2840    0.0653   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5484    0.5229   -2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3561    1.8011   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    0.5037    2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -1.1475    2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    1.0103    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    0.2976    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385    1.7389    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8980    3.4692    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7594    3.1590   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0411    1.0097   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472   -0.7938   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835   -2.9639    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -2.5746    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962   -1.5859   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -2.9667    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273   -2.8577    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532   -0.9445    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550   -2.5131    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4925   -1.7854    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4270   -4.5249   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 23 32  1  0
 32 33  1  0
 15 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 14  3  1  0
 33 20  1  0
 12  7  1  0
 35 13  1  0
 31 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  8 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  1  0
 34 63  1  0
 36 64  1  0
 36 65  1  0
 40 66  1  0
 41 67  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.104  -4.680   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.465   2.016   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.465  -0.476   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.941  -1.941   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.447  -2.261   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      -4.477  -1.116   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      -5.622  -2.147   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.508   0.028   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.333  -0.086   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.941   3.481   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.447   3.801   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.910   4.625   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.596   4.305   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      -1.386   6.090   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.892   6.410   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.368   7.874   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -2.338   9.019   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -0.831   8.699   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.355   7.234   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.814  10.483   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.320  10.804   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.783  11.628   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.259  13.093   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.229  14.237   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.278  13.917   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.754  12.452   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.277  11.308   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13                                                            
CONECT   15    9   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16    8   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   15   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0304866
HETATM    1  C1  UNL     1      -1.088   3.231   3.048  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.096   2.131   2.177  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.226   1.799   1.434  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.356   2.592   1.587  1.00  0.00           C  
HETATM    5  N1  UNL     1      -4.461   2.310   0.902  1.00  0.00           N  
HETATM    6  C4  UNL     1      -4.578   1.268   0.033  1.00  0.00           C  
HETATM    7  N2  UNL     1      -5.827   1.080  -0.651  1.00  0.00           N  
HETATM    8  C5  UNL     1      -6.266   1.828  -1.708  1.00  0.00           C  
HETATM    9  N3  UNL     1      -7.468   1.408  -2.096  1.00  0.00           N  
HETATM   10  C6  UNL     1      -7.804   0.386  -1.287  1.00  0.00           C  
HETATM   11  C7  UNL     1      -9.089  -0.351  -1.411  1.00  0.00           C  
HETATM   12  N4  UNL     1      -6.797   0.217  -0.434  1.00  0.00           N  
HETATM   13  C8  UNL     1      -3.482   0.463  -0.143  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.293   0.733   0.565  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.376  -0.215   0.219  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.001  -0.297   0.633  1.00  0.00           C  
HETATM   17  O2  UNL     1       0.397  -1.396   1.169  1.00  0.00           O  
HETATM   18  C12 UNL     1       1.009   0.733   0.505  1.00  0.00           C  
HETATM   19  O3  UNL     1       0.667   1.802  -0.119  1.00  0.00           O  
HETATM   20  N5  UNL     1       2.312   0.616   1.024  1.00  0.00           N  
HETATM   21  C13 UNL     1       3.271   1.675   0.881  1.00  0.00           C  
HETATM   22  C14 UNL     1       4.506   1.062   0.172  1.00  0.00           C  
HETATM   23  N6  UNL     1       4.986  -0.014   0.967  1.00  0.00           N  
HETATM   24  C15 UNL     1       6.157  -0.738   0.716  1.00  0.00           C  
HETATM   25  O4  UNL     1       6.390  -1.671   1.622  1.00  0.00           O  
HETATM   26  C16 UNL     1       7.129  -0.649  -0.328  1.00  0.00           C  
HETATM   27  C17 UNL     1       7.059   0.171  -1.399  1.00  0.00           C  
HETATM   28  C18 UNL     1       8.072   0.217  -2.379  1.00  0.00           C  
HETATM   29  C19 UNL     1       9.171  -0.575  -2.280  1.00  0.00           C  
HETATM   30  C20 UNL     1       9.273  -1.418  -1.206  1.00  0.00           C  
HETATM   31  C21 UNL     1       8.278  -1.455  -0.255  1.00  0.00           C  
HETATM   32  C22 UNL     1       4.192  -0.426   2.149  1.00  0.00           C  
HETATM   33  C23 UNL     1       2.730  -0.574   1.719  1.00  0.00           C  
HETATM   34  C24 UNL     1      -2.027  -1.051  -0.693  1.00  0.00           C  
HETATM   35  N7  UNL     1      -3.289  -0.635  -0.903  1.00  0.00           N  
HETATM   36  C25 UNL     1      -4.278  -1.243  -1.777  1.00  0.00           C  
HETATM   37  O5  UNL     1      -5.050  -2.210  -1.161  1.00  0.00           O  
HETATM   38  P1  UNL     1      -4.122  -3.488  -0.584  1.00  0.00           P  
HETATM   39  O6  UNL     1      -3.204  -4.012  -1.691  1.00  0.00           O  
HETATM   40  O7  UNL     1      -5.125  -4.780  -0.117  1.00  0.00           O  
HETATM   41  O8  UNL     1      -3.179  -3.072   0.756  1.00  0.00           O  
HETATM   42  H1  UNL     1      -1.370   4.171   2.514  1.00  0.00           H  
HETATM   43  H2  UNL     1      -0.045   3.381   3.415  1.00  0.00           H  
HETATM   44  H3  UNL     1      -1.771   3.114   3.916  1.00  0.00           H  
HETATM   45  H4  UNL     1      -3.284   3.434   2.281  1.00  0.00           H  
HETATM   46  H5  UNL     1      -5.665   2.629  -2.113  1.00  0.00           H  
HETATM   47  H6  UNL     1      -9.838   0.168  -0.749  1.00  0.00           H  
HETATM   48  H7  UNL     1      -9.433  -0.357  -2.465  1.00  0.00           H  
HETATM   49  H8  UNL     1      -8.950  -1.363  -0.999  1.00  0.00           H  
HETATM   50  H9  UNL     1       2.875   2.516   0.278  1.00  0.00           H  
HETATM   51  H10 UNL     1       3.616   1.986   1.876  1.00  0.00           H  
HETATM   52  H11 UNL     1       5.234   1.905   0.082  1.00  0.00           H  
HETATM   53  H12 UNL     1       4.107   0.690  -0.776  1.00  0.00           H  
HETATM   54  H13 UNL     1       6.226   0.820  -1.566  1.00  0.00           H  
HETATM   55  H14 UNL     1       7.962   0.902  -3.225  1.00  0.00           H  
HETATM   56  H15 UNL     1       9.958  -0.550  -3.026  1.00  0.00           H  
HETATM   57  H16 UNL     1      10.158  -2.052  -1.132  1.00  0.00           H  
HETATM   58  H17 UNL     1       8.397  -2.133   0.576  1.00  0.00           H  
HETATM   59  H18 UNL     1       4.540  -1.402   2.495  1.00  0.00           H  
HETATM   60  H19 UNL     1       4.297   0.371   2.907  1.00  0.00           H  
HETATM   61  H20 UNL     1       2.693  -1.490   1.097  1.00  0.00           H  
HETATM   62  H21 UNL     1       2.124  -0.667   2.637  1.00  0.00           H  
HETATM   63  H22 UNL     1      -1.559  -1.903  -1.151  1.00  0.00           H  
HETATM   64  H23 UNL     1      -3.671  -1.824  -2.550  1.00  0.00           H  
HETATM   65  H24 UNL     1      -4.847  -0.534  -2.377  1.00  0.00           H  
HETATM   66  H25 UNL     1      -6.058  -4.515  -0.035  1.00  0.00           H  
HETATM   67  H26 UNL     1      -3.814  -2.746   1.466  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   45
CONECT    5    6    6
CONECT    6    7   13
CONECT    7    8   12
CONECT    8    9    9   46
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   47   48   49
CONECT   13   14   14   35
CONECT   14   15
CONECT   15   16   34   34
CONECT   16   17   17   18
CONECT   18   19   19   20
CONECT   20   21   33
CONECT   21   22   50   51
CONECT   22   23   52   53
CONECT   23   24   32
CONECT   24   25   25   26
CONECT   26   27   27   31
CONECT   27   28   54
CONECT   28   29   29   55
CONECT   29   30   56
CONECT   30   31   31   57
CONECT   31   58
CONECT   32   33   59   60
CONECT   33   61   62
CONECT   34   35   63
CONECT   35   36
CONECT   36   37   64   65
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40   66
CONECT   41   67
END

HMDB0252472
     RDKit          3D
Fostemsavir
 67 71  0  0  0  0  0  0  0  0999 V2000
    0.9119    2.7376   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    1.4962   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    1.4349   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514    2.5683   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802    2.5135   -0.6978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    1.3751   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2723    1.3745   -0.3326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    1.8607    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2791    1.7389    0.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4313    1.1750   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7568    0.8648   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062    0.9743   -1.1721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426    0.2255   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308    0.2568   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -1.0160   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061   -1.4217   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -2.2856   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -0.7994    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    0.0251    1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -1.0531    1.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.3959    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    0.0620    1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206   -0.9505    0.7053 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082   -0.7956    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508   -1.8944   -0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2092    0.2768   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    1.4861    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    2.5352    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0606    2.3296   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2076    1.1395   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2999    0.1414   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -2.2593    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -1.9684    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -1.7887    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132   -1.0342    0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214   -1.5534    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384   -1.9988   -1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8867   -2.6231   -0.8594 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.7201   -2.1388   -2.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6120   -2.2105    0.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8086   -4.3276   -0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    3.1814   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    2.6001   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833    3.4532   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    3.4962   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873    2.2728    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2840    0.0653   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5484    0.5229   -2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3561    1.8011   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    0.5037    2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -1.1475    2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    1.0103    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    0.2976    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385    1.7389    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8980    3.4692    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7594    3.1590   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0411    1.0097   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472   -0.7938   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835   -2.9639    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -2.5746    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962   -1.5859   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -2.9667    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273   -2.8577    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532   -0.9445    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550   -2.5131    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4925   -1.7854    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4270   -4.5249   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 23 32  1  0
 32 33  1  0
 15 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 14  3  1  0
 33 20  1  0
 12  7  1  0
 35 13  1  0
 31 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  8 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 33 62  1  0
 34 63  1  0
 36 64  1  0
 36 65  1  0
 40 66  1  0
 41 67  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
BMS-663068FOSTEMSAVIR	ChEMBL
({3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl}methoxy)phosphonate	Generator
(3-((4-Benzoyl-1-piperazinyl)(oxo)acetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo(2,3-c)pyridin-1-yl)methyl dihydrogen phosphate	MeSH

Chemical Formula

C₂₅H₂₆N₇O₈P

Average Molecular Weight

583.498

Monoisotopic Molecular Weight

583.158047823

IUPAC Name

({3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl}methoxy)phosphonic acid

Traditional Name

{3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl}methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

COC1=C2C(=CN(COP(O)(O)=O)C2=C(N=C1)N1C=NC(C)=N1)C(=O)C(=O)N1CCN(CC1)C(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38)

InChI Key

SWMDAPWAQQTBOG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridyltriazoles

Direct Parent

Pyridyl-1,2,4-triazoles

Alternative Parents

Substituents

Pyridyl-1,2,4-triazole
Benzamide
Benzoic acid or derivatives
Pyrrolopyridine
Benzoyl
Aryl ketone
Alkyl aryl ether
Monoalkyl phosphate
Monocyclic benzene moiety
1,4-diazinane
Organic phosphoric acid derivative
Benzenoid
Alkyl phosphate
Phosphoric acid ester
Piperazine
Substituted pyrrole
Azole
Heteroaromatic compound
Vinylogous amide
1,2,4-triazole
Triazole
Pyrrole
Tertiary carboxylic acid amide
Ketone
Carboxamide group
Ether
Azacycle
Carboxylic acid derivative
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	0.64	ALOGPS
logP	-0.18	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	1.25	ChemAxon
pKa (Strongest Basic)	1.87	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	182.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.6 m³·mol⁻¹	ChemAxon
Polarizability	56.79 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	216.559	30932474
DeepCCS	[M-H]-	214.587	30932474
DeepCCS	[M-2H]-	247.827	30932474
DeepCCS	[M+Na]+	222.299	30932474
AllCCS	[M+H]+	228.1	32859911
AllCCS	[M+H-H2O]+	226.8	32859911
AllCCS	[M+NH4]+	229.2	32859911
AllCCS	[M+Na]+	229.6	32859911
AllCCS	[M-H]-	217.6	32859911
AllCCS	[M+Na-2H]-	219.1	32859911
AllCCS	[M+HCOO]-	221.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fostemsavir	COC1=C2C(=CN(COP(O)(O)=O)C2=C(N=C1)N1C=NC(C)=N1)C(=O)C(=O)N1CCN(CC1)C(=O)C1=CC=CC=C1	5165.5	Standard polar	33892256
Fostemsavir	COC1=C2C(=CN(COP(O)(O)=O)C2=C(N=C1)N1C=NC(C)=N1)C(=O)C(=O)N1CCN(CC1)C(=O)C1=CC=CC=C1	3934.6	Standard non polar	33892256
Fostemsavir	COC1=C2C(=CN(COP(O)(O)=O)C2=C(N=C1)N1C=NC(C)=N1)C(=O)C(=O)N1CCN(CC1)C(=O)C1=CC=CC=C1	5373.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fostemsavir,1TMS,isomer #1	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(C(=O)C(=O)N1CCN(C(=O)C3=CC=CC=C3)CC1)=CN2COP(=O)(O)O[Si](C)(C)C	5018.4	Semi standard non polar	33892256
Fostemsavir,1TMS,isomer #1	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(C(=O)C(=O)N1CCN(C(=O)C3=CC=CC=C3)CC1)=CN2COP(=O)(O)O[Si](C)(C)C	3682.7	Standard non polar	33892256
Fostemsavir,1TMS,isomer #1	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(C(=O)C(=O)N1CCN(C(=O)C3=CC=CC=C3)CC1)=CN2COP(=O)(O)O[Si](C)(C)C	6955.8	Standard polar	33892256
Fostemsavir,2TMS,isomer #1	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(C(=O)C(=O)N1CCN(C(=O)C3=CC=CC=C3)CC1)=CN2COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4944.6	Semi standard non polar	33892256
Fostemsavir,2TMS,isomer #1	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(C(=O)C(=O)N1CCN(C(=O)C3=CC=CC=C3)CC1)=CN2COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3597.7	Standard non polar	33892256
Fostemsavir,2TMS,isomer #1	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(C(=O)C(=O)N1CCN(C(=O)C3=CC=CC=C3)CC1)=CN2COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	6138.8	Standard polar	33892256
Fostemsavir,1TBDMS,isomer #1	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(C(=O)C(=O)N1CCN(C(=O)C3=CC=CC=C3)CC1)=CN2COP(=O)(O)O[Si](C)(C)C(C)(C)C	5194.3	Semi standard non polar	33892256
Fostemsavir,1TBDMS,isomer #1	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(C(=O)C(=O)N1CCN(C(=O)C3=CC=CC=C3)CC1)=CN2COP(=O)(O)O[Si](C)(C)C(C)(C)C	3800.5	Standard non polar	33892256
Fostemsavir,1TBDMS,isomer #1	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(C(=O)C(=O)N1CCN(C(=O)C3=CC=CC=C3)CC1)=CN2COP(=O)(O)O[Si](C)(C)C(C)(C)C	6991.5	Standard polar	33892256
Fostemsavir,2TBDMS,isomer #1	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(C(=O)C(=O)N1CCN(C(=O)C3=CC=CC=C3)CC1)=CN2COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5290.5	Semi standard non polar	33892256
Fostemsavir,2TBDMS,isomer #1	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(C(=O)C(=O)N1CCN(C(=O)C3=CC=CC=C3)CC1)=CN2COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3828.5	Standard non polar	33892256
Fostemsavir,2TBDMS,isomer #1	COC1=CN=C(N2C=NC(C)=N2)C2=C1C(C(=O)C(=O)N1CCN(C(=O)C3=CC=CC=C3)CC1)=CN2COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	6245.6	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 - Fostemsavir 10V, Positive-QTOF	splash10-001i-1100290000-5a1cbbab9c70ad9a368a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostemsavir 20V, Positive-QTOF	splash10-0a4i-3911880000-c2df3c68fde1b94d3490	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostemsavir 40V, Positive-QTOF	splash10-0a4i-2913000000-63a044c1d7ade59d6d3a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostemsavir 10V, Negative-QTOF	splash10-001i-8000190000-b8fa2d2822c63323ef0d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostemsavir 20V, Negative-QTOF	splash10-0fc0-9000000000-239643c697ba937f7777	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostemsavir 40V, Negative-QTOF	splash10-004l-9000000000-ba7e1406766c2bfbe7b6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostemsavir 10V, Negative-QTOF	splash10-001i-1000090000-0c2a245e2fe88d65983c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostemsavir 20V, Negative-QTOF	splash10-004i-2110090000-07b07ce15c83bf8986ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostemsavir 40V, Negative-QTOF	splash10-0059-8324790000-78403c9fe51a4334960f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostemsavir 10V, Positive-QTOF	splash10-001i-0000190000-8f8cdc9d36d2e74c7639	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostemsavir 20V, Positive-QTOF	splash10-0540-0421690000-dae4b756e94ba42f22af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fostemsavir 40V, Positive-QTOF	splash10-0a6r-8740590000-7153c215a7140fab9d91	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11796

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9494181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Fostemsavir (HMDB0252472)

MOL for HMDB0252472 (Fostemsavir)

3D MOL for HMDB0252472 (Fostemsavir)

3D SDF for HMDB0252472 (Fostemsavir)

3D-SDF for HMDB0252472 (Fostemsavir)

PDB for HMDB0252472 (Fostemsavir)

3D PDB for HMDB0252472 (Fostemsavir)

SMILES for HMDB0252472 (Fostemsavir)

INCHI for HMDB0252472 (Fostemsavir)

Structure for HMDB0252472 (Fostemsavir)

3D Structure for HMDB0252472 (Fostemsavir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra

NMR Spectra