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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:20:48 UTC

Update Date

2021-09-26 22:56:58 UTC

HMDB ID

HMDB0247338

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine

Description

N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Based on a literature review very few articles have been published on N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2-fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine 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


  Mrv1652309112102212D          

 35 38  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -6.6724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -7.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -7.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -6.6724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6485  -13.8089    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473  -10.9667    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  2  0  0  0  0
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  9 14  1  0  0  0  0
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 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 23 32  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  CHG  2  33   1  35  -1
M  END

HMDB0247338
     RDKit          3D
N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)...
 59 62  0  0  0  0  0  0  0  0999 V2000
   -8.5968    0.2558   -1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4282    0.6024   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7032   -0.6233    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0477    1.0937    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7190    2.3342    0.4808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378    2.4210    0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686    1.3111    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    1.0705    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    0.0418    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -0.5240    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -0.2650   -0.3632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    0.1190   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    1.3484   -1.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    1.8052   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5771   -0.1957   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411   -1.0288   -0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104   -0.7316   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5182    0.4544   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8965    0.6187   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849   -0.3473   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5004   -0.1190   -0.3404 S   0  0  0  0  0  6  0  0  0  0  0  0
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   10.2538   -1.4062   -0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9187   -1.7304    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412   -2.9174    0.7744 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0318   -0.2262    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1171    0.4465    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 11 33  1  0
 33 34  1  0
  7 35  2  0
 35  4  1  0
 34  8  1  0
 29 12  1  0
 27 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 14 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 26 55  1  0
 33 56  1  0
 33 57  1  0
 34 58  1  0
 34 59  1  0
M  CHG  2  30   1  32  -1
M  END


  Mrv1652309112102212D          

 35 38  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -6.6724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -7.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -7.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -6.6724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -8.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -8.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8129  -13.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280  -12.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623  -14.9713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472  -15.6388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297  -14.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948  -15.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4322  -10.2993    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 23 32  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  CHG  2  33   1  35  -1
M  END
> <DATABASE_ID>
HMDB0247338

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=NOC(=N1)C1CCN(CC1)C1=C(C(NC2=C(F)C=C(C=C2)S(C)(=O)=O)=NC=N1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9-7-13)20-17(29(30)31)19(23-11-24-20)25-16-5-4-14(10-15(16)22)35(3,32)33/h4-5,10-13H,6-9H2,1-3H3,(H,23,24,25)

> <INCHI_KEY>
DGBKNTVAKIFYNU-UHFFFAOYSA-N

> <FORMULA>
C21H24FN7O5S

> <MOLECULAR_WEIGHT>
505.53

> <EXACT_MASS>
505.154366238

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
50.066348194297014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-fluoro-4-methanesulfonylphenyl)-5-nitro-6-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-4-amine

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
4.917660917000003

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.763248630991544

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.958312620110769

> <JCHEM_PKA_STRONGEST_BASIC>
1.528158153074968

> <JCHEM_POLAR_SURFACE_AREA>
157.25

> <JCHEM_REFRACTIVITY>
127.48339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-fluoro-4-methanesulfonylphenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247338
     RDKit          3D
N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)...
 59 62  0  0  0  0  0  0  0  0999 V2000
   -8.5968    0.2558   -1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4282    0.6024   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7032   -0.6233    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0477    1.0937    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7190    2.3342    0.4808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378    2.4210    0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686    1.3111    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    1.0705    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    0.0418    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -0.5240    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -0.2650   -0.3632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    0.1190   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    1.3484   -1.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    1.8052   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    1.0266   -0.8572 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -0.1957   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411   -1.0288   -0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104   -0.7316   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5182    0.4544   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8965    0.6187   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849   -0.3473   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5004   -0.1190   -0.3404 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.0348    0.6080    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2538   -1.4062   -0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7949    0.8032   -1.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767   -1.5308    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9187   -1.7304    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412   -2.9174    0.7744 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -0.6958   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -1.9960    0.3642 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.3020   -2.9943   -0.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -2.2952    1.6509 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.0413   -0.4239   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    0.6172   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8798    0.4646   -0.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8257   -0.4895   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3106    1.1954   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6120   -0.0743   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1580    1.3819    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5991   -1.5520    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7411   -0.5880    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0281   -0.6288    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    2.0084    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574   -0.7208    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129    0.5609    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -0.2262    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -1.6374    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    2.7877   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -2.0054    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    1.2399   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835    1.5482   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4260    0.1337    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1171    0.4465    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8187    1.7125    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9566   -2.3179    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -0.3230   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295   -1.4188   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    1.5208   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    0.2752   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 11 33  1  0
 33 34  1  0
  7 35  2  0
 35  4  1  0
 34  8  1  0
 29 12  1  0
 27 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 14 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 26 55  1  0
 33 56  1  0
 33 57  1  0
 34 58  1  0
 34 59  1  0
M  CHG  2  30   1  32  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.247 -12.455   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       4.771 -13.920   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.231 -13.920   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.755 -12.455   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.326 -15.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.952 -16.573   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.047 -17.818   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.515 -17.657   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.111 -16.251   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.794 -15.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.390 -18.903   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.237 -20.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.669 -21.556   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -2.200 -21.395   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.826 -19.988   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.921 -18.742   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -0.042 -22.963   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.947 -24.209   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.321 -25.616   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.226 -26.862   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.758 -26.701   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.384 -25.294   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.479 -24.048   0.000  0.00  0.00           C+0
HETATM   28  S   UNK     0      -3.663 -27.947   0.000  0.00  0.00           S+0
HETATM   29  O   UNK     0      -4.568 -29.192   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.909 -27.041   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.417 -28.852   0.000  0.00  0.00           C+0
HETATM   32  F   UNK     0       1.211 -25.777   0.000  0.00  0.00           F+0
HETATM   33  N   UNK     0       1.768 -20.471   0.000  0.00  0.00           N+1
HETATM   34  O   UNK     0       2.395 -21.878   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.673 -19.225   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    4                                                       
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   20                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   17   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   23                                                            
CONECT   33   16   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0247338
HETATM    1  C1  UNL     1      -8.597   0.256  -1.552  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.428   0.602  -0.064  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.703  -0.623   0.759  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.048   1.094   0.081  1.00  0.00           C  
HETATM    5  N1  UNL     1      -6.719   2.334   0.481  1.00  0.00           N  
HETATM    6  O1  UNL     1      -5.438   2.421   0.495  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.869   1.311   0.128  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.406   1.071   0.034  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.078   0.042   1.084  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.678  -0.524   0.943  1.00  0.00           C  
HETATM   11  N2  UNL     1      -1.128  -0.265  -0.363  1.00  0.00           N  
HETATM   12  C9  UNL     1       0.218   0.119  -0.507  1.00  0.00           C  
HETATM   13  N3  UNL     1       0.454   1.348  -1.006  1.00  0.00           N  
HETATM   14  C10 UNL     1       1.711   1.805  -1.183  1.00  0.00           C  
HETATM   15  N4  UNL     1       2.744   1.027  -0.857  1.00  0.00           N  
HETATM   16  C11 UNL     1       2.577  -0.196  -0.360  1.00  0.00           C  
HETATM   17  N5  UNL     1       3.641  -1.029  -0.012  1.00  0.00           N  
HETATM   18  C12 UNL     1       5.010  -0.732  -0.123  1.00  0.00           C  
HETATM   19  C13 UNL     1       5.518   0.454  -0.604  1.00  0.00           C  
HETATM   20  C14 UNL     1       6.897   0.619  -0.661  1.00  0.00           C  
HETATM   21  C15 UNL     1       7.785  -0.347  -0.259  1.00  0.00           C  
HETATM   22  S1  UNL     1       9.500  -0.119  -0.340  1.00  0.00           S  
HETATM   23  C16 UNL     1      10.035   0.608   1.196  1.00  0.00           C  
HETATM   24  O2  UNL     1      10.254  -1.406  -0.540  1.00  0.00           O  
HETATM   25  O3  UNL     1       9.795   0.803  -1.506  1.00  0.00           O  
HETATM   26  C17 UNL     1       7.277  -1.531   0.221  1.00  0.00           C  
HETATM   27  C18 UNL     1       5.919  -1.730   0.292  1.00  0.00           C  
HETATM   28  F1  UNL     1       5.441  -2.917   0.774  1.00  0.00           F  
HETATM   29  C19 UNL     1       1.265  -0.696  -0.166  1.00  0.00           C  
HETATM   30  N6  UNL     1       1.102  -1.996   0.364  1.00  0.00           N1+
HETATM   31  O4  UNL     1       1.302  -2.994  -0.390  1.00  0.00           O  
HETATM   32  O5  UNL     1       0.740  -2.295   1.651  1.00  0.00           O1-
HETATM   33  C20 UNL     1      -2.041  -0.424  -1.484  1.00  0.00           C  
HETATM   34  C21 UNL     1      -3.122   0.617  -1.366  1.00  0.00           C  
HETATM   35  N7  UNL     1      -5.880   0.465  -0.137  1.00  0.00           N  
HETATM   36  H1  UNL     1      -7.826  -0.489  -1.780  1.00  0.00           H  
HETATM   37  H2  UNL     1      -8.311   1.195  -2.098  1.00  0.00           H  
HETATM   38  H3  UNL     1      -9.612  -0.074  -1.784  1.00  0.00           H  
HETATM   39  H4  UNL     1      -9.158   1.382   0.225  1.00  0.00           H  
HETATM   40  H5  UNL     1      -8.599  -1.552   0.160  1.00  0.00           H  
HETATM   41  H6  UNL     1      -9.741  -0.588   1.136  1.00  0.00           H  
HETATM   42  H7  UNL     1      -8.028  -0.629   1.642  1.00  0.00           H  
HETATM   43  H8  UNL     1      -2.871   2.008   0.297  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.857  -0.721   1.094  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.113   0.561   2.064  1.00  0.00           H  
HETATM   46  H11 UNL     1      -1.032  -0.226   1.770  1.00  0.00           H  
HETATM   47  H12 UNL     1      -1.815  -1.637   1.013  1.00  0.00           H  
HETATM   48  H13 UNL     1       1.886   2.788  -1.583  1.00  0.00           H  
HETATM   49  H14 UNL     1       3.414  -2.005   0.385  1.00  0.00           H  
HETATM   50  H15 UNL     1       4.868   1.240  -0.931  1.00  0.00           H  
HETATM   51  H16 UNL     1       7.283   1.548  -1.039  1.00  0.00           H  
HETATM   52  H17 UNL     1       9.426   0.134   2.009  1.00  0.00           H  
HETATM   53  H18 UNL     1      11.117   0.447   1.372  1.00  0.00           H  
HETATM   54  H19 UNL     1       9.819   1.712   1.182  1.00  0.00           H  
HETATM   55  H20 UNL     1       7.957  -2.318   0.548  1.00  0.00           H  
HETATM   56  H21 UNL     1      -1.540  -0.323  -2.457  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.530  -1.419  -1.435  1.00  0.00           H  
HETATM   58  H23 UNL     1      -2.757   1.521  -1.939  1.00  0.00           H  
HETATM   59  H24 UNL     1      -4.031   0.275  -1.900  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   39
CONECT    3   40   41   42
CONECT    4    5    5   35
CONECT    5    6
CONECT    6    7
CONECT    7    8   35   35
CONECT    8    9   34   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   33
CONECT   12   13   13   29
CONECT   13   14
CONECT   14   15   15   48
CONECT   15   16
CONECT   16   17   29   29
CONECT   17   18   49
CONECT   18   19   19   27
CONECT   19   20   50
CONECT   20   21   21   51
CONECT   21   22   26
CONECT   22   23   24   24   25
CONECT   22   25
CONECT   23   52   53   54
CONECT   26   27   27   55
CONECT   27   28
CONECT   29   30
CONECT   30   31   31   32
CONECT   33   34   56   57
CONECT   34   58   59
END

HMDB0247338
     RDKit          3D
N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)...
 59 62  0  0  0  0  0  0  0  0999 V2000
   -8.5968    0.2558   -1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4282    0.6024   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7032   -0.6233    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0477    1.0937    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7190    2.3342    0.4808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378    2.4210    0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686    1.3111    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    1.0705    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    0.0418    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -0.5240    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -0.2650   -0.3632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    0.1190   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    1.3484   -1.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    1.8052   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    1.0266   -0.8572 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -0.1957   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411   -1.0288   -0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104   -0.7316   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5182    0.4544   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8965    0.6187   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849   -0.3473   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5004   -0.1190   -0.3404 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.0348    0.6080    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2538   -1.4062   -0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7949    0.8032   -1.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767   -1.5308    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9187   -1.7304    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412   -2.9174    0.7744 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -0.6958   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -1.9960    0.3642 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.3020   -2.9943   -0.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -2.2952    1.6509 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.0413   -0.4239   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    0.6172   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8798    0.4646   -0.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8257   -0.4895   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3106    1.1954   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6120   -0.0743   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1580    1.3819    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5991   -1.5520    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7411   -0.5880    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0281   -0.6288    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    2.0084    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574   -0.7208    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129    0.5609    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -0.2262    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -1.6374    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    2.7877   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -2.0054    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    1.2399   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835    1.5482   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4260    0.1337    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1171    0.4465    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8187    1.7125    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9566   -2.3179    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -0.3230   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295   -1.4188   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    1.5208   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    0.2752   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 11 33  1  0
 33 34  1  0
  7 35  2  0
 35  4  1  0
 34  8  1  0
 29 12  1  0
 27 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 14 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 26 55  1  0
 33 56  1  0
 33 57  1  0
 34 58  1  0
 34 59  1  0
M  CHG  2  30   1  32  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(2-Fluoro-4-(methylsulphonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine	Generator

Chemical Formula

C₂₁H₂₄FN₇O₅S

Average Molecular Weight

505.53

Monoisotopic Molecular Weight

505.154366238

IUPAC Name

N-(2-fluoro-4-methanesulfonylphenyl)-5-nitro-6-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-4-amine

Traditional Name

N-(2-fluoro-4-methanesulfonylphenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine

CAS Registry Number

Not Available

SMILES

CC(C)C1=NOC(=N1)C1CCN(CC1)C1=C(C(NC2=C(F)C=C(C=C2)S(C)(=O)=O)=NC=N1)[N+]([O-])=O

InChI Identifier

InChI=1S/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9-7-13)20-17(29(30)31)19(23-11-24-20)25-16-5-4-14(10-15(16)22)35(3,32)33/h4-5,10-13H,6-9H2,1-3H3,(H,23,24,25)

InChI Key

DGBKNTVAKIFYNU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Monocyclic benzene moiety
Fatty amide
Morpholine
N-acyl-amine
Oxazinane
Fatty acyl
Benzenoid
1,3-aminoalcohol
Amino acid or derivatives
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Azacycle
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Aromatic alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.18	ALOGPS
logP	4.92	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	1.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	157.25 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	127.48 m³·mol⁻¹	ChemAxon
Polarizability	50.07 Å³	ChemAxon
Number of Rings	4	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]+	202.113	30932474
DeepCCS	[M-H]-	199.717	30932474
DeepCCS	[M-2H]-	232.6	30932474
DeepCCS	[M+Na]+	208.042	30932474
AllCCS	[M+H]+	212.6	32859911
AllCCS	[M+H-H2O]+	210.9	32859911
AllCCS	[M+NH4]+	214.1	32859911
AllCCS	[M+Na]+	214.6	32859911
AllCCS	[M-H]-	203.6	32859911
AllCCS	[M+Na-2H]-	204.4	32859911
AllCCS	[M+HCOO]-	205.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine	CC(C)C1=NOC(=N1)C1CCN(CC1)C1=C(C(NC2=C(F)C=C(C=C2)S(C)(=O)=O)=NC=N1)[N+]([O-])=O	5525.9	Standard polar	33892256
N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine	CC(C)C1=NOC(=N1)C1CCN(CC1)C1=C(C(NC2=C(F)C=C(C=C2)S(C)(=O)=O)=NC=N1)[N+]([O-])=O	3845.6	Standard non polar	33892256
N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine	CC(C)C1=NOC(=N1)C1CCN(CC1)C1=C(C(NC2=C(F)C=C(C=C2)S(C)(=O)=O)=NC=N1)[N+]([O-])=O	4126.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine,1TMS,isomer #1	CC(C)C1=NOC(C2CCN(C3=NC=NC(N(C4=CC=C(S(C)(=O)=O)C=C4F)[Si](C)(C)C)=C3[N+](=O)[O-])CC2)=N1	4096.3	Semi standard non polar	33892256
N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine,1TMS,isomer #1	CC(C)C1=NOC(C2CCN(C3=NC=NC(N(C4=CC=C(S(C)(=O)=O)C=C4F)[Si](C)(C)C)=C3[N+](=O)[O-])CC2)=N1	3806.6	Standard non polar	33892256
N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine,1TMS,isomer #1	CC(C)C1=NOC(C2CCN(C3=NC=NC(N(C4=CC=C(S(C)(=O)=O)C=C4F)[Si](C)(C)C)=C3[N+](=O)[O-])CC2)=N1	5639.4	Standard polar	33892256
N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine,1TBDMS,isomer #1	CC(C)C1=NOC(C2CCN(C3=NC=NC(N(C4=CC=C(S(C)(=O)=O)C=C4F)[Si](C)(C)C(C)(C)C)=C3[N+](=O)[O-])CC2)=N1	4271.7	Semi standard non polar	33892256
N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine,1TBDMS,isomer #1	CC(C)C1=NOC(C2CCN(C3=NC=NC(N(C4=CC=C(S(C)(=O)=O)C=C4F)[Si](C)(C)C(C)(C)C)=C3[N+](=O)[O-])CC2)=N1	4050.1	Standard non polar	33892256
N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine,1TBDMS,isomer #1	CC(C)C1=NOC(C2CCN(C3=NC=NC(N(C4=CC=C(S(C)(=O)=O)C=C4F)[Si](C)(C)C(C)(C)C)=C3[N+](=O)[O-])CC2)=N1	5544.3	Standard polar	33892256

Spectra

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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23330691

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24939268

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 N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine (HMDB0247338)

MOL for HMDB0247338 (N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine)

3D MOL for HMDB0247338 (N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine)

3D SDF for HMDB0247338 (N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine)

3D-SDF for HMDB0247338 (N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine)

PDB for HMDB0247338 (N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine)

3D PDB for HMDB0247338 (N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine)

SMILES for HMDB0247338 (N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine)

INCHI for HMDB0247338 (N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine)

Structure for HMDB0247338 (N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine)

3D Structure for HMDB0247338 (N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized