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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 20:15:53 UTC

Update Date

2021-09-24 20:15:53 UTC

HMDB ID

HMDB0304863

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pemigatinib

Description

Pemigatinib, also known as pemazyre, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review a significant number of articles have been published on Pemigatinib.

Structure

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


  Mrv1652309242122162D          

 35 39  0  0  0  0            999 V2000
    3.0335   -2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -1.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.7992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.5517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028   -1.2393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   -0.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2310   -1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -2.2017    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -2.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    0.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756    0.6548    0.0000 F   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 15 20  1  0  0  0  0
 13 21  2  0  0  0  0
 21 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
  3 23  1  0  0  0  0
  8 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  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
 31 34  2  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0304863
     RDKit          3D
Pemigatinib
 62 66  0  0  0  0  0  0  0  0999 V2000
    0.2620   -2.2451    2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -0.7557    2.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191   -0.3622    0.9090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -0.0553    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -0.1693    1.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    0.3742   -0.2134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729    0.5564   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6316   -0.5673    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397   -1.7948    0.2501 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910   -0.4117    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7610   -1.5427    0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1543   -1.4352    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6038    0.8199   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984    1.9303   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3667    3.1801   -0.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7516    3.4175   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291    1.7927   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    2.8689   -0.5789 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    0.6325   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    0.2320   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    0.3326   -2.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.0254   -2.8260 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -0.3952   -1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -0.7876   -1.5885 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -1.1404   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452   -1.6321    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969   -0.6781    0.2795 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696    0.5264    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    1.1208    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8871    1.3555    0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1610    0.1699   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8849   -0.5683   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729   -0.9793    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540   -0.5215   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -0.2001   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334   -2.5032    3.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -2.5993    2.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -2.8287    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339   -0.3460    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -0.3918    2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6092   -2.3951    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5062   -1.0987   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4263   -0.6819    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6756    0.8764   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2859    2.7956    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9860    4.4845   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1665    3.1448   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100    1.7129   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    0.0567   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    0.6839   -3.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -0.7888   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -2.4907   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   -2.1221    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391    0.3145    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    1.3113    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7996    0.4375    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513    2.1089    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823    0.4483   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261   -0.4192    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760   -1.5772   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097   -0.0012   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522   -1.2247    1.3948 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 25 33  2  0
 33 34  1  0
 34 35  2  0
 35  3  1  0
 17  7  1  0
 35 20  1  0
 34 23  1  0
 32 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 24 51  1  0
 26 52  1  0
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 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
M  END


  Mrv1652309242122162D          

 35 39  0  0  0  0            999 V2000
    3.0335   -2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -1.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.7992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.5517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028   -1.2393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   -0.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2310   -1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -2.2017    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -2.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    0.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756    0.6548    0.0000 F   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 18 19  1  0  0  0  0
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 15 20  1  0  0  0  0
 13 21  2  0  0  0  0
 21 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
  3 23  1  0  0  0  0
  8 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  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
 31 34  2  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304863

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1C(=O)N(CC2=CN=C3NC(CN4CCOCC4)=CC3=C12)C1=C(F)C(OC)=CC(OC)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28)

> <INCHI_KEY>
HCDMJFOHIXMBOV-UHFFFAOYSA-N

> <FORMULA>
C24H27F2N5O4

> <MOLECULAR_WEIGHT>
487.508

> <EXACT_MASS>
487.203110695

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.92842250354251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-[(morpholin-4-yl)methyl]-5,7,11,13-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1,3,6,8-tetraen-12-one

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.8163329556666656

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.880927424636518

> <JCHEM_PKA_STRONGEST_BASIC>
5.904092980269275

> <JCHEM_POLAR_SURFACE_AREA>
83.16000000000001

> <JCHEM_REFRACTIVITY>
125.3239

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1,3,6,8-tetraen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304863
     RDKit          3D
Pemigatinib
 62 66  0  0  0  0  0  0  0  0999 V2000
    0.2620   -2.2451    2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -0.7557    2.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191   -0.3622    0.9090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -0.0553    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -0.1693    1.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    0.3742   -0.2134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729    0.5564   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6316   -0.5673    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397   -1.7948    0.2501 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910   -0.4117    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7610   -1.5427    0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1543   -1.4352    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6038    0.8199   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984    1.9303   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3667    3.1801   -0.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7516    3.4175   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291    1.7927   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    2.8689   -0.5789 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    0.6325   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    0.2320   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    0.3326   -2.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.0254   -2.8260 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -0.3952   -1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -0.7876   -1.5885 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -1.1404   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452   -1.6321    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969   -0.6781    0.2795 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696    0.5264    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    1.1208    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8871    1.3555    0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1610    0.1699   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8849   -0.5683   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729   -0.9793    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540   -0.5215   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -0.2001   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334   -2.5032    3.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -2.5993    2.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -2.8287    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339   -0.3460    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -0.3918    2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6092   -2.3951    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5062   -1.0987   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4263   -0.6819    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6756    0.8764   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2859    2.7956    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9860    4.4845   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1665    3.1448   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100    1.7129   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    0.0567   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    0.6839   -3.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -0.7888   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -2.4907   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   -2.1221    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391    0.3145    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    1.3113    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7996    0.4375    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513    2.1089    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823    0.4483   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261   -0.4192    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760   -1.5772   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097   -0.0012   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522   -1.2247    1.3948 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 25 33  2  0
 33 34  1  0
 34 35  2  0
 35  3  1  0
 17  7  1  0
 35 20  1  0
 34 23  1  0
 32 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  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       5.663  -4.302   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.123  -4.254   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.395  -2.897   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.856  -2.849   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.045  -4.158   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       1.128  -1.492   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.939  -0.183   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.479  -0.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.290   1.078   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.829   1.030   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.557  -0.327   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.053  -0.694   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.166  -2.230   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.475  -3.041   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      10.832  -2.313   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      10.880  -0.774   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.237  -0.046   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.546  -0.857   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.498  -2.397   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.141  -3.125   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.740  -2.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.746  -1.636   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.207  -1.588   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.411  -1.444   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.222  -2.753   0.000  0.00  0.00           C+0
HETATM   26  F   UNK     0      -0.494  -4.110   0.000  0.00  0.00           F+0
HETATM   27  C   UNK     0      -2.762  -2.705   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.573  -4.014   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.845  -5.371   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.490  -1.348   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.678  -0.039   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.406   1.318   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.595   2.627   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.139  -0.087   0.000  0.00  0.00           C+0
HETATM   35  F   UNK     0      -0.328   1.222   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   13   22                                                       
CONECT   22   21   11   23                                                  
CONECT   23   22    3    8                                                  
CONECT   24    6   25   34                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   24   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0304863
HETATM    1  C1  UNL     1       0.262  -2.245   2.391  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.275  -0.756   2.132  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.319  -0.362   0.909  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.718  -0.055   0.918  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.366  -0.169   1.999  1.00  0.00           O  
HETATM    6  N2  UNL     1      -2.447   0.374  -0.213  1.00  0.00           N  
HETATM    7  C4  UNL     1      -3.873   0.556  -0.167  1.00  0.00           C  
HETATM    8  C5  UNL     1      -4.632  -0.567   0.065  1.00  0.00           C  
HETATM    9  F1  UNL     1      -4.040  -1.795   0.250  1.00  0.00           F  
HETATM   10  C6  UNL     1      -5.991  -0.412   0.106  1.00  0.00           C  
HETATM   11  O2  UNL     1      -6.761  -1.543   0.340  1.00  0.00           O  
HETATM   12  C7  UNL     1      -8.154  -1.435   0.390  1.00  0.00           C  
HETATM   13  C8  UNL     1      -6.604   0.820  -0.078  1.00  0.00           C  
HETATM   14  C9  UNL     1      -5.798   1.930  -0.311  1.00  0.00           C  
HETATM   15  O3  UNL     1      -6.367   3.180  -0.499  1.00  0.00           O  
HETATM   16  C10 UNL     1      -7.752   3.418  -0.472  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.429   1.793  -0.355  1.00  0.00           C  
HETATM   18  F2  UNL     1      -3.650   2.869  -0.579  1.00  0.00           F  
HETATM   19  C12 UNL     1      -1.794   0.633  -1.455  1.00  0.00           C  
HETATM   20  C13 UNL     1      -0.371   0.232  -1.469  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.300   0.333  -2.696  1.00  0.00           C  
HETATM   22  N3  UNL     1       1.586   0.025  -2.826  1.00  0.00           N  
HETATM   23  C15 UNL     1       2.257  -0.395  -1.744  1.00  0.00           C  
HETATM   24  N4  UNL     1       3.557  -0.788  -1.589  1.00  0.00           N  
HETATM   25  C16 UNL     1       3.773  -1.140  -0.329  1.00  0.00           C  
HETATM   26  C17 UNL     1       5.045  -1.632   0.250  1.00  0.00           C  
HETATM   27  N5  UNL     1       6.097  -0.678   0.280  1.00  0.00           N  
HETATM   28  C18 UNL     1       5.870   0.526   1.000  1.00  0.00           C  
HETATM   29  C19 UNL     1       7.248   1.121   1.328  1.00  0.00           C  
HETATM   30  O4  UNL     1       7.887   1.356   0.132  1.00  0.00           O  
HETATM   31  C20 UNL     1       8.161   0.170  -0.552  1.00  0.00           C  
HETATM   32  C21 UNL     1       6.885  -0.568  -0.903  1.00  0.00           C  
HETATM   33  C22 UNL     1       2.573  -0.979   0.390  1.00  0.00           C  
HETATM   34  C23 UNL     1       1.654  -0.522  -0.486  1.00  0.00           C  
HETATM   35  C24 UNL     1       0.319  -0.200  -0.355  1.00  0.00           C  
HETATM   36  H1  UNL     1       1.133  -2.503   3.065  1.00  0.00           H  
HETATM   37  H2  UNL     1      -0.637  -2.599   2.931  1.00  0.00           H  
HETATM   38  H3  UNL     1       0.451  -2.829   1.464  1.00  0.00           H  
HETATM   39  H4  UNL     1       1.234  -0.346   2.419  1.00  0.00           H  
HETATM   40  H5  UNL     1      -0.470  -0.392   2.948  1.00  0.00           H  
HETATM   41  H6  UNL     1      -8.609  -2.395   0.722  1.00  0.00           H  
HETATM   42  H7  UNL     1      -8.506  -1.099  -0.591  1.00  0.00           H  
HETATM   43  H8  UNL     1      -8.426  -0.682   1.171  1.00  0.00           H  
HETATM   44  H9  UNL     1      -7.676   0.876  -0.036  1.00  0.00           H  
HETATM   45  H10 UNL     1      -8.286   2.796   0.271  1.00  0.00           H  
HETATM   46  H11 UNL     1      -7.986   4.484  -0.252  1.00  0.00           H  
HETATM   47  H12 UNL     1      -8.166   3.145  -1.482  1.00  0.00           H  
HETATM   48  H13 UNL     1      -1.810   1.713  -1.736  1.00  0.00           H  
HETATM   49  H14 UNL     1      -2.330   0.057  -2.256  1.00  0.00           H  
HETATM   50  H15 UNL     1      -0.313   0.684  -3.539  1.00  0.00           H  
HETATM   51  H16 UNL     1       4.237  -0.789  -2.382  1.00  0.00           H  
HETATM   52  H17 UNL     1       5.407  -2.491  -0.394  1.00  0.00           H  
HETATM   53  H18 UNL     1       4.869  -2.122   1.240  1.00  0.00           H  
HETATM   54  H19 UNL     1       5.339   0.315   1.934  1.00  0.00           H  
HETATM   55  H20 UNL     1       5.366   1.311   0.398  1.00  0.00           H  
HETATM   56  H21 UNL     1       7.800   0.438   1.992  1.00  0.00           H  
HETATM   57  H22 UNL     1       7.051   2.109   1.805  1.00  0.00           H  
HETATM   58  H23 UNL     1       8.682   0.448  -1.489  1.00  0.00           H  
HETATM   59  H24 UNL     1       8.826  -0.419   0.095  1.00  0.00           H  
HETATM   60  H25 UNL     1       7.176  -1.577  -1.228  1.00  0.00           H  
HETATM   61  H26 UNL     1       6.410  -0.001  -1.730  1.00  0.00           H  
HETATM   62  H27 UNL     1       2.552  -1.225   1.395  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   35
CONECT    4    5    5    6
CONECT    6    7   19
CONECT    7    8    8   17
CONECT    8    9   10
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   41   42   43
CONECT   13   14   44
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   45   46   47
CONECT   17   18
CONECT   19   20   48   49
CONECT   20   21   21   35
CONECT   21   22   50
CONECT   22   23   23
CONECT   23   24   34
CONECT   24   25   51
CONECT   25   26   33   33
CONECT   26   27   52   53
CONECT   27   28   32
CONECT   28   29   54   55
CONECT   29   30   56   57
CONECT   30   31
CONECT   31   32   58   59
CONECT   32   60   61
CONECT   33   34   62
CONECT   34   35   35
END

HMDB0304863
     RDKit          3D
Pemigatinib
 62 66  0  0  0  0  0  0  0  0999 V2000
    0.2620   -2.2451    2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -0.7557    2.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191   -0.3622    0.9090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -0.0553    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -0.1693    1.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    0.3742   -0.2134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729    0.5564   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6316   -0.5673    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397   -1.7948    0.2501 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910   -0.4117    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7610   -1.5427    0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1543   -1.4352    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6038    0.8199   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984    1.9303   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3667    3.1801   -0.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7516    3.4175   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291    1.7927   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    2.8689   -0.5789 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    0.6325   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    0.2320   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    0.3326   -2.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.0254   -2.8260 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -0.3952   -1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -0.7876   -1.5885 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -1.1404   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452   -1.6321    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969   -0.6781    0.2795 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696    0.5264    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    1.1208    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8871    1.3555    0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1610    0.1699   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8849   -0.5683   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729   -0.9793    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540   -0.5215   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -0.2001   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334   -2.5032    3.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -2.5993    2.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -2.8287    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339   -0.3460    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -0.3918    2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6092   -2.3951    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5062   -1.0987   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4263   -0.6819    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6756    0.8764   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2859    2.7956    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9860    4.4845   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1665    3.1448   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100    1.7129   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    0.0567   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    0.6839   -3.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -0.7888   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -2.4907   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   -2.1221    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391    0.3145    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    1.3113    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7996    0.4375    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513    2.1089    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823    0.4483   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261   -0.4192    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760   -1.5772   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097   -0.0012   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522   -1.2247    1.3948 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 25 33  2  0
 33 34  1  0
 34 35  2  0
 35  3  1  0
 17  7  1  0
 35 20  1  0
 34 23  1  0
 32 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pemazyre	MeSH

Chemical Formula

C₂₄H₂₇F₂N₅O₄

Average Molecular Weight

487.508

Monoisotopic Molecular Weight

487.203110695

IUPAC Name

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-[(morpholin-4-yl)methyl]-5,7,11,13-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1,3,6,8-tetraen-12-one

Traditional Name

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1,3,6,8-tetraen-12-one

CAS Registry Number

Not Available

SMILES

CCN1C(=O)N(CC2=CN=C3NC(CN4CCOCC4)=CC3=C12)C1=C(F)C(OC)=CC(OC)=C1F

InChI Identifier

InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28)

InChI Key

HCDMJFOHIXMBOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Aminobenzamide
Aminobenzoic acid or derivatives
Benzamide
Toluamide
O-toluamide
Benzoic acid or derivatives
Benzoyl
Benzylamine
Tertiary aliphatic/aromatic amine
Aminotoluene
Aniline or substituted anilines
Dialkylarylamine
Phenylmethylamine
Dihydropyridine
Aralkylamine
Methylpyridine
Toluene
Pyridinone
Hydropyridine
Morpholine
Oxane
Oxazinane
Pyridine
Heteroaromatic compound
Tertiary amine
Secondary carboxylic acid amide
Tertiary aliphatic amine
Amino acid or derivatives
Lactam
Carboxamide group
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Azacycle
Ether
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Amine
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.26	ALOGPS
logP	1.82	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.88	ChemAxon
pKa (Strongest Basic)	5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.16 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.32 m³·mol⁻¹	ChemAxon
Polarizability	49.93 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
AllCCS	[M+H]+	211.606	32859911
AllCCS	[M+H-H2O]+	209.609	32859911
AllCCS	[M+Na]+	213.952	32859911
AllCCS	[M+NH4]+	213.432	32859911
AllCCS	[M-H]-	210.346	32859911
AllCCS	[M+Na-2H]-	210.995	32859911
AllCCS	[M+HCOO]-	211.859	32859911
DeepCCS	[M-2H]-	240.668	30932474
DeepCCS	[M+Na]+	216.208	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pemigatinib,1TMS,isomer #1	CCN1C(=O)N(C2=C(F)C(OC)=CC(OC)=C2F)CC2=CN=C3C(=C21)C=C(CN1CCOCC1)N3[Si](C)(C)C	3757.7	Semi standard non polar	33892256
Pemigatinib,1TMS,isomer #1	CCN1C(=O)N(C2=C(F)C(OC)=CC(OC)=C2F)CC2=CN=C3C(=C21)C=C(CN1CCOCC1)N3[Si](C)(C)C	3526.3	Standard non polar	33892256
Pemigatinib,1TMS,isomer #1	CCN1C(=O)N(C2=C(F)C(OC)=CC(OC)=C2F)CC2=CN=C3C(=C21)C=C(CN1CCOCC1)N3[Si](C)(C)C	5010.6	Standard polar	33892256
Pemigatinib,1TBDMS,isomer #1	CCN1C(=O)N(C2=C(F)C(OC)=CC(OC)=C2F)CC2=CN=C3C(=C21)C=C(CN1CCOCC1)N3[Si](C)(C)C(C)(C)C	3855.7	Semi standard non polar	33892256
Pemigatinib,1TBDMS,isomer #1	CCN1C(=O)N(C2=C(F)C(OC)=CC(OC)=C2F)CC2=CN=C3C(=C21)C=C(CN1CCOCC1)N3[Si](C)(C)C(C)(C)C	3726.0	Standard non polar	33892256
Pemigatinib,1TBDMS,isomer #1	CCN1C(=O)N(C2=C(F)C(OC)=CC(OC)=C2F)CC2=CN=C3C(=C21)C=C(CN1CCOCC1)N3[Si](C)(C)C(C)(C)C	4996.7	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 - Pemigatinib 10V, Positive-QTOF	splash10-000i-0000900000-49f017612636cb7dfdb9	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pemigatinib 20V, Positive-QTOF	splash10-000i-0000900000-35d5abfaf44714f74a2a	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pemigatinib 40V, Positive-QTOF	splash10-0fl0-0264900000-710c657bd0474cc7777d	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pemigatinib 10V, Negative-QTOF	splash10-00kr-0000900000-5120695abe1daad99ae3	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pemigatinib 20V, Negative-QTOF	splash10-000i-0000900000-94a080957908801bd4ad	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pemigatinib 40V, Negative-QTOF	splash10-0a4i-0119600000-7877366c357a56a032fc	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

68007304

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86705695

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 Pemigatinib (HMDB0304863)

MOL for HMDB0304863 (Pemigatinib)

3D MOL for HMDB0304863 (Pemigatinib)

3D SDF for HMDB0304863 (Pemigatinib)

3D-SDF for HMDB0304863 (Pemigatinib)

PDB for HMDB0304863 (Pemigatinib)

3D PDB for HMDB0304863 (Pemigatinib)

SMILES for HMDB0304863 (Pemigatinib)

INCHI for HMDB0304863 (Pemigatinib)

Structure for HMDB0304863 (Pemigatinib)

3D Structure for HMDB0304863 (Pemigatinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra