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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:07:27 UTC

Update Date

2021-09-26 22:59:06 UTC

HMDB ID

HMDB0248681

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Asunaprevir

Description

Asunaprevir belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a significant number of articles have been published on Asunaprevir. This compound has been identified in human blood as reported by (PMID: 31557052 ). Asunaprevir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Asunaprevir 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

  Mrv1652309112104072D          

 51 55  0  0  0  0            999 V2000
   -2.1294    5.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402    4.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    4.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    3.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    3.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    2.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    2.0580    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
   -1.4681    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    0.6751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967    0.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926   -0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    1.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246    1.5815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520    2.3746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    2.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590    2.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794    3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728    3.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798    3.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378    3.5644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529    4.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    4.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6374    5.4805    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
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 16 21  1  0  0  0  0
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 10 30  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 31 36  1  0  0  0  0
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 37 38  2  0  0  0  0
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  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END

HMDB0248681
     RDKit          3D
Asunaprevir
 97101  0  0  0  0  0  0  0  0999 V2000
   -2.0497    4.9820   -2.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    4.6556   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    4.2617   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    3.3746   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    2.9771    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    1.8478    0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    1.5302   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    2.2357   -1.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    0.1882   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -0.7803   -1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2416   -5.9431   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -6.8459   -1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891   -8.1801   -1.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -8.7404   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -6.3439   -2.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -7.2086   -4.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -6.7078   -5.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244   -5.3519   -5.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -4.7152   -6.8716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -4.4891   -4.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8648   -0.9875   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    0.2433   -0.3756 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    1.3429    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    2.3588    0.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
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 36 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 40 83  1  0
 40 84  1  0
 40 85  1  0
 41 86  1  0
 41 87  1  0
 41 88  1  0
 42 89  1  0
 42 90  1  0
 42 91  1  0
 45 92  1  0
 49 93  1  0
 50 94  1  0
 50 95  1  0
 51 96  1  0
 51 97  1  0
M  END

  Mrv1652309112104072D          

 51 55  0  0  0  0            999 V2000
   -2.1294    5.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402    4.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    4.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    3.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    3.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    2.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    2.0580    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
   -1.4681    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    0.6751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967    0.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926   -0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    1.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246    1.5815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520    2.3746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    2.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590    2.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794    3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728    3.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798    3.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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
   -0.7145   -0.4125    0.0000 N   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
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378    3.5644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529    4.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    4.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    4.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199    4.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851    5.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374    5.4805    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 29  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248681

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CN=C(OC2CC(N(C2)C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C2CC2)C2=C1C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)

> <INCHI_KEY>
XRWSZZJLZRKHHD-UHFFFAOYSA-N

> <FORMULA>
C35H46ClN5O9S

> <MOLECULAR_WEIGHT>
748.29

> <EXACT_MASS>
747.270477

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
75.14655460056204

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl N-(1-{4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-2-({1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl}carbamoyl)pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl)carbamate

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.366020221675183

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.594674473080884

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.774570285097288

> <JCHEM_PKA_STRONGEST_BASIC>
1.8469783852535222

> <JCHEM_POLAR_SURFACE_AREA>
182.32999999999998

> <JCHEM_REFRACTIVITY>
186.82219999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-(1-{4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-2-{[1-(cyclopropanesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl}pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl)carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248681
     RDKit          3D
Asunaprevir
 97101  0  0  0  0  0  0  0  0999 V2000
   -2.0497    4.9820   -2.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    4.6556   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    4.2617   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    3.3746   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    2.9771    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    1.8478    0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    1.5302   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    2.2357   -1.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    0.1882   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -0.7803   -1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   -1.8702   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -2.7648   -2.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237   -4.1008   -1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -4.6616   -0.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -5.9431   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -6.8459   -1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891   -8.1801   -1.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -8.7404   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -6.3439   -2.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -7.2086   -4.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -6.7078   -5.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244   -5.3519   -5.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -4.7152   -6.8716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -4.4891   -4.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -5.0077   -3.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648   -0.9875   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    0.2433   -0.3756 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    1.3429    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    2.3588    0.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591    1.3556   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    1.9364    1.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    1.2416    2.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    0.0311    1.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    1.8976    3.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    1.2959    4.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506    0.7312    3.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139    0.2564    5.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967    2.3761    5.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460    2.1664   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650    1.6074   -2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    1.9396   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    3.6150   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266    3.0502    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401    4.1075    1.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0858    2.0856    2.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3150    2.2500    3.2425 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.8954    1.7280    4.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5485    3.7444    3.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8617    1.5579    2.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4379    2.0159    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0153    0.5703    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    5.2764   -2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496    4.9486   -3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9665    2.7545   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619    3.6652   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787    1.0319    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.2436    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367   -1.1637   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -0.3311   -2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -2.3080   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -6.3655    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -8.3670    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -9.8482   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -8.5300   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -8.2553   -3.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -7.3143   -6.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -3.4185   -4.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -0.8392   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -1.5417   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    0.3370   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    2.9450    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2048   -0.2682    3.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    1.3881    2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    0.6330    4.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768   -0.4676    5.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -0.2102    4.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555    0.7715    5.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5996    2.7800    4.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    3.1725    5.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    1.9152    6.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    0.6478   -2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    2.3023   -3.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    1.4600   -2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    2.3331   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.8416   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001    2.4502   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    3.8807   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    4.2196   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    3.9653   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276    1.1937    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6414    1.6169    3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5284    2.2456    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8010    2.6349    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1652    0.2396    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8981   -0.1236    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 11 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 30 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
  5 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  2  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
  5  3  1  0
 27  9  1  0
 51 49  1  0
 25 13  1  0
 25 19  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  6 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 15 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 20 67  1  0
 21 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 30 72  1  0
 31 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 40 83  1  0
 40 84  1  0
 40 85  1  0
 41 86  1  0
 41 87  1  0
 41 88  1  0
 42 89  1  0
 42 90  1  0
 42 91  1  0
 45 92  1  0
 49 93  1  0
 50 94  1  0
 50 95  1  0
 51 96  1  0
 51 97  1  0
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      -3.975   9.628   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.349   8.221   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.942   8.848   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.755   7.595   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.722   6.814   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.627   5.569   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.159   5.730   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -3.001   4.162   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.495   3.842   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      -2.741   1.684   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.771   2.828   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.303   2.667   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.208   3.913   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -5.929   1.260   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -7.461   1.099   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.845   0.424   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.568  -0.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.893  -1.821   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.754  -3.098   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.885   2.580   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.815   3.687   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -9.379   2.952   0.000  0.00  0.00           N+0
HETATM   24  S   UNK     0      -9.804   4.433   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0     -11.284   4.008   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.323   4.857   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -10.228   5.913   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.336   6.983   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.856   7.407   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   41 Cl   UNK     0       5.335  -0.000   0.000  0.00  0.00          Cl+0
HETATM   42  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -1.191   6.654   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -0.285   7.899   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.912   9.306   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.246   7.738   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.151   8.984   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.397   8.079   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.905   9.890   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.057  10.230   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   44                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   21                                             
CONECT   17   16   18                                                       
CONECT   18   17   16   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27   29                                                       
CONECT   29   28   27                                                       
CONECT   30   10   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38                                                            
CONECT   42   34   43                                                       
CONECT   43   42                                                            
CONECT   44    5   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

COMPND    HMDB0248681
HETATM    1  C1  UNL     1      -2.050   4.982  -2.493  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.150   4.656  -1.217  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.410   4.262  -0.632  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.320   3.375  -1.374  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.744   2.977   0.004  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.892   1.848   0.026  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.680   1.530  -0.581  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.016   2.236  -1.354  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.059   0.188  -0.293  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.401  -0.780  -1.406  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.361  -1.870  -1.120  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.235  -2.765  -2.169  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.524  -4.101  -1.997  1.00  0.00           C  
HETATM   14  N2  UNL     1      -0.954  -4.662  -0.860  1.00  0.00           N  
HETATM   15  C11 UNL     1      -1.242  -5.943  -0.660  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.093  -6.846  -1.730  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.389  -8.180  -1.532  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.837  -8.740  -0.337  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.653  -6.344  -2.934  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.493  -7.209  -4.019  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.054  -6.708  -5.221  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.224  -5.352  -5.345  1.00  0.00           C  
HETATM   23 CL1  UNL     1       0.781  -4.715  -6.872  1.00  0.00          CL  
HETATM   24  C18 UNL     1       0.063  -4.489  -4.258  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.377  -5.008  -3.062  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.865  -0.987  -0.952  1.00  0.00           C  
HETATM   27  N3  UNL     1       0.396   0.243  -0.376  1.00  0.00           N  
HETATM   28  C21 UNL     1       1.183   1.343   0.072  1.00  0.00           C  
HETATM   29  O4  UNL     1       0.641   2.359   0.606  1.00  0.00           O  
HETATM   30  C22 UNL     1       2.659   1.356  -0.057  1.00  0.00           C  
HETATM   31  N4  UNL     1       3.214   1.936   1.173  1.00  0.00           N  
HETATM   32  C23 UNL     1       3.963   1.242   2.126  1.00  0.00           C  
HETATM   33  O5  UNL     1       4.209   0.031   1.976  1.00  0.00           O  
HETATM   34  O6  UNL     1       4.435   1.898   3.244  1.00  0.00           O  
HETATM   35  C24 UNL     1       5.187   1.296   4.258  1.00  0.00           C  
HETATM   36  C25 UNL     1       6.451   0.731   3.665  1.00  0.00           C  
HETATM   37  C26 UNL     1       4.414   0.256   5.026  1.00  0.00           C  
HETATM   38  C27 UNL     1       5.597   2.376   5.238  1.00  0.00           C  
HETATM   39  C28 UNL     1       3.146   2.166  -1.240  1.00  0.00           C  
HETATM   40  C29 UNL     1       2.565   1.607  -2.508  1.00  0.00           C  
HETATM   41  C30 UNL     1       4.653   1.940  -1.295  1.00  0.00           C  
HETATM   42  C31 UNL     1       2.797   3.615  -1.167  1.00  0.00           C  
HETATM   43  C32 UNL     1      -4.827   3.050   1.075  1.00  0.00           C  
HETATM   44  O7  UNL     1      -5.540   4.108   1.061  1.00  0.00           O  
HETATM   45  N5  UNL     1      -5.086   2.086   2.037  1.00  0.00           N  
HETATM   46  S1  UNL     1      -6.315   2.250   3.242  1.00  0.00           S  
HETATM   47  O8  UNL     1      -5.895   1.728   4.567  1.00  0.00           O  
HETATM   48  O9  UNL     1      -6.548   3.744   3.403  1.00  0.00           O  
HETATM   49  C33 UNL     1      -7.862   1.558   2.763  1.00  0.00           C  
HETATM   50  C34 UNL     1      -8.438   2.016   1.426  1.00  0.00           C  
HETATM   51  C35 UNL     1      -8.015   0.570   1.688  1.00  0.00           C  
HETATM   52  H1  UNL     1      -1.112   5.276  -2.934  1.00  0.00           H  
HETATM   53  H2  UNL     1      -2.950   4.949  -3.127  1.00  0.00           H  
HETATM   54  H3  UNL     1      -1.226   4.727  -0.613  1.00  0.00           H  
HETATM   55  H4  UNL     1      -3.924   5.181  -0.149  1.00  0.00           H  
HETATM   56  H5  UNL     1      -3.966   2.755  -2.228  1.00  0.00           H  
HETATM   57  H6  UNL     1      -5.362   3.665  -1.461  1.00  0.00           H  
HETATM   58  H7  UNL     1      -3.279   1.032   0.655  1.00  0.00           H  
HETATM   59  H8  UNL     1      -1.345  -0.244   0.652  1.00  0.00           H  
HETATM   60  H9  UNL     1      -2.437  -1.164  -1.309  1.00  0.00           H  
HETATM   61  H10 UNL     1      -1.218  -0.331  -2.411  1.00  0.00           H  
HETATM   62  H11 UNL     1      -0.634  -2.308  -0.148  1.00  0.00           H  
HETATM   63  H12 UNL     1      -1.587  -6.366   0.272  1.00  0.00           H  
HETATM   64  H13 UNL     1      -1.306  -8.367   0.564  1.00  0.00           H  
HETATM   65  H14 UNL     1      -1.640  -9.848  -0.368  1.00  0.00           H  
HETATM   66  H15 UNL     1      -2.930  -8.530  -0.155  1.00  0.00           H  
HETATM   67  H16 UNL     1      -0.705  -8.255  -3.938  1.00  0.00           H  
HETATM   68  H17 UNL     1       0.099  -7.314  -6.115  1.00  0.00           H  
HETATM   69  H18 UNL     1       0.279  -3.419  -4.341  1.00  0.00           H  
HETATM   70  H19 UNL     1       1.302  -0.839  -1.942  1.00  0.00           H  
HETATM   71  H20 UNL     1       1.543  -1.542  -0.259  1.00  0.00           H  
HETATM   72  H21 UNL     1       3.021   0.337  -0.142  1.00  0.00           H  
HETATM   73  H22 UNL     1       3.011   2.945   1.311  1.00  0.00           H  
HETATM   74  H23 UNL     1       6.205  -0.268   3.215  1.00  0.00           H  
HETATM   75  H24 UNL     1       6.737   1.388   2.798  1.00  0.00           H  
HETATM   76  H25 UNL     1       7.264   0.633   4.399  1.00  0.00           H  
HETATM   77  H26 UNL     1       5.077  -0.468   5.544  1.00  0.00           H  
HETATM   78  H27 UNL     1       3.632  -0.210   4.403  1.00  0.00           H  
HETATM   79  H28 UNL     1       3.855   0.771   5.852  1.00  0.00           H  
HETATM   80  H29 UNL     1       6.600   2.780   4.923  1.00  0.00           H  
HETATM   81  H30 UNL     1       4.837   3.173   5.279  1.00  0.00           H  
HETATM   82  H31 UNL     1       5.740   1.915   6.250  1.00  0.00           H  
HETATM   83  H32 UNL     1       2.994   0.648  -2.826  1.00  0.00           H  
HETATM   84  H33 UNL     1       2.715   2.302  -3.377  1.00  0.00           H  
HETATM   85  H34 UNL     1       1.449   1.460  -2.404  1.00  0.00           H  
HETATM   86  H35 UNL     1       5.022   2.333  -2.288  1.00  0.00           H  
HETATM   87  H36 UNL     1       4.846   0.842  -1.343  1.00  0.00           H  
HETATM   88  H37 UNL     1       5.200   2.450  -0.502  1.00  0.00           H  
HETATM   89  H38 UNL     1       2.169   3.881  -0.293  1.00  0.00           H  
HETATM   90  H39 UNL     1       3.733   4.220  -1.203  1.00  0.00           H  
HETATM   91  H40 UNL     1       2.205   3.965  -2.061  1.00  0.00           H  
HETATM   92  H41 UNL     1      -4.528   1.194   2.068  1.00  0.00           H  
HETATM   93  H42 UNL     1      -8.641   1.617   3.575  1.00  0.00           H  
HETATM   94  H43 UNL     1      -9.528   2.246   1.360  1.00  0.00           H  
HETATM   95  H44 UNL     1      -7.801   2.635   0.794  1.00  0.00           H  
HETATM   96  H45 UNL     1      -7.165   0.240   1.075  1.00  0.00           H  
HETATM   97  H46 UNL     1      -8.898  -0.124   1.768  1.00  0.00           H  
CONECT    1    2    2   52   53
CONECT    2    3   54
CONECT    3    4    5   55
CONECT    4    5   56   57
CONECT    5    6   43
CONECT    6    7   58
CONECT    7    8    8    9
CONECT    9   10   27   59
CONECT   10   11   60   61
CONECT   11   12   26   62
CONECT   12   13
CONECT   13   14   14   25
CONECT   14   15
CONECT   15   16   16   63
CONECT   16   17   19
CONECT   17   18
CONECT   18   64   65   66
CONECT   19   20   20   25
CONECT   20   21   67
CONECT   21   22   22   68
CONECT   22   23   24
CONECT   24   25   25   69
CONECT   26   27   70   71
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   39   72
CONECT   31   32   73
CONECT   32   33   33   34
CONECT   34   35
CONECT   35   36   37   38
CONECT   36   74   75   76
CONECT   37   77   78   79
CONECT   38   80   81   82
CONECT   39   40   41   42
CONECT   40   83   84   85
CONECT   41   86   87   88
CONECT   42   89   90   91
CONECT   43   44   44   45
CONECT   45   46   92
CONECT   46   47   47   48   48
CONECT   46   49
CONECT   49   50   51   93
CONECT   50   51   94   95
CONECT   51   96   97
END

HMDB0248681
     RDKit          3D
Asunaprevir
 97101  0  0  0  0  0  0  0  0999 V2000
   -2.0497    4.9820   -2.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    4.6556   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    4.2617   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    3.3746   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    2.9771    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    1.8478    0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    1.5302   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    2.2357   -1.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    0.1882   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -0.7803   -1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   -1.8702   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -2.7648   -2.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237   -4.1008   -1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -4.6616   -0.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -5.9431   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -6.8459   -1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891   -8.1801   -1.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -8.7404   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -6.3439   -2.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -7.2086   -4.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -6.7078   -5.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244   -5.3519   -5.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -4.7152   -6.8716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -4.4891   -4.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -5.0077   -3.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648   -0.9875   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    0.2433   -0.3756 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    1.3429    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    2.3588    0.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591    1.3556   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    1.9364    1.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    1.2416    2.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    0.0311    1.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    1.8976    3.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    1.2959    4.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506    0.7312    3.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139    0.2564    5.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967    2.3761    5.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460    2.1664   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650    1.6074   -2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    1.9396   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    3.6150   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266    3.0502    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401    4.1075    1.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0858    2.0856    2.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3150    2.2500    3.2425 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.8954    1.7280    4.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5485    3.7444    3.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8617    1.5579    2.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4379    2.0159    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0153    0.5703    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    5.2764   -2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496    4.9486   -3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    4.7270   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    5.1813   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665    2.7545   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619    3.6652   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787    1.0319    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.2436    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367   -1.1637   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -0.3311   -2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -2.3080   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -6.3655    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -8.3670    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -9.8482   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -8.5300   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -8.2553   -3.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -7.3143   -6.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -3.4185   -4.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -0.8392   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -1.5417   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    0.3370   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    2.9450    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2048   -0.2682    3.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    1.3881    2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    0.6330    4.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768   -0.4676    5.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -0.2102    4.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555    0.7715    5.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5996    2.7800    4.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    3.1725    5.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    1.9152    6.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    0.6478   -2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    2.3023   -3.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    1.4600   -2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    2.3331   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.8416   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001    2.4502   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    3.8807   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    4.2196   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    3.9653   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276    1.1937    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6414    1.6169    3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5284    2.2456    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8010    2.6349    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1652    0.2396    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8981   -0.1236    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 11 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 30 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
  5 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  2  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
  5  3  1  0
 27  9  1  0
 51 49  1  0
 25 13  1  0
 25 19  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  6 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 15 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 20 67  1  0
 21 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 30 72  1  0
 31 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 40 83  1  0
 40 84  1  0
 40 85  1  0
 41 86  1  0
 41 87  1  0
 41 88  1  0
 42 89  1  0
 42 90  1  0
 42 91  1  0
 45 92  1  0
 49 93  1  0
 50 94  1  0
 50 95  1  0
 51 96  1  0
 51 97  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆ClN₅O₉S

Average Molecular Weight

748.29

Monoisotopic Molecular Weight

747.270477

IUPAC Name

tert-butyl N-(1-{4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-2-({1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl}carbamoyl)pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl)carbamate

Traditional Name

tert-butyl N-(1-{4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-2-{[1-(cyclopropanesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl}pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl)carbamate

CAS Registry Number

Not Available

SMILES

COC1=CN=C(OC2CC(N(C2)C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C2CC2)C2=C1C=CC(Cl)=C2

InChI Identifier

InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)

InChI Key

XRWSZZJLZRKHHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Valine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Isoquinoline
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Alkyl aryl ether
Benzenoid
Aryl chloride
Aryl halide
Pyridine
Cyclopropanecarboxylic acid or derivatives
Aminosulfonyl compound
Carbamic acid ester
Tertiary carboxylic acid amide
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Heteroaromatic compound
Pyrrolidine
Secondary carboxylic acid amide
Carboxamide group
Ether
Azacycle
Organoheterocyclic compound
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organochloride
Organonitrogen compound
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)

Source

Exogenous

Exogenous (HMDB: HMDB0248681)

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	3.12	ALOGPS
logP	3.37	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	1.85	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	182.33 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	186.82 m³·mol⁻¹	ChemAxon
Polarizability	75.15 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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]+	246.763	30932474
DeepCCS	[M-H]-	244.938	30932474
DeepCCS	[M-2H]-	278.375	30932474
DeepCCS	[M+Na]+	252.369	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asunaprevir	COC1=CN=C(OC2CC(N(C2)C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C2CC2)C2=C1C=CC(Cl)=C2	6702.6	Standard polar	33892256
Asunaprevir	COC1=CN=C(OC2CC(N(C2)C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C2CC2)C2=C1C=CC(Cl)=C2	4037.3	Standard non polar	33892256
Asunaprevir	COC1=CN=C(OC2CC(N(C2)C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C2CC2)C2=C1C=CC(Cl)=C2	4908.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asunaprevir,1TMS,isomer #1	C=CC1CC1(NC(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(N(C(=O)OC(C)(C)C)[Si](C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	4778.1	Semi standard non polar	33892256
Asunaprevir,1TMS,isomer #1	C=CC1CC1(NC(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(N(C(=O)OC(C)(C)C)[Si](C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	5171.2	Standard non polar	33892256
Asunaprevir,1TMS,isomer #1	C=CC1CC1(NC(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(N(C(=O)OC(C)(C)C)[Si](C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	7217.9	Standard polar	33892256
Asunaprevir,1TMS,isomer #2	C=CC1CC1(C(=O)NS(=O)(=O)C1CC1)N(C(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)[Si](C)(C)C	4740.7	Semi standard non polar	33892256
Asunaprevir,1TMS,isomer #2	C=CC1CC1(C(=O)NS(=O)(=O)C1CC1)N(C(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)[Si](C)(C)C	5187.3	Standard non polar	33892256
Asunaprevir,1TMS,isomer #2	C=CC1CC1(C(=O)NS(=O)(=O)C1CC1)N(C(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)[Si](C)(C)C	7285.1	Standard polar	33892256
Asunaprevir,1TMS,isomer #3	C=CC1CC1(NC(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N([Si](C)(C)C)S(=O)(=O)C1CC1	4716.1	Semi standard non polar	33892256
Asunaprevir,1TMS,isomer #3	C=CC1CC1(NC(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N([Si](C)(C)C)S(=O)(=O)C1CC1	5212.6	Standard non polar	33892256
Asunaprevir,1TMS,isomer #3	C=CC1CC1(NC(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N([Si](C)(C)C)S(=O)(=O)C1CC1	7259.6	Standard polar	33892256
Asunaprevir,2TMS,isomer #1	C=CC1CC1(C(=O)NS(=O)(=O)C1CC1)N(C(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(N(C(=O)OC(C)(C)C)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C	4705.6	Semi standard non polar	33892256
Asunaprevir,2TMS,isomer #1	C=CC1CC1(C(=O)NS(=O)(=O)C1CC1)N(C(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(N(C(=O)OC(C)(C)C)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C	5258.4	Standard non polar	33892256
Asunaprevir,2TMS,isomer #1	C=CC1CC1(C(=O)NS(=O)(=O)C1CC1)N(C(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(N(C(=O)OC(C)(C)C)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C	6706.4	Standard polar	33892256
Asunaprevir,2TMS,isomer #2	C=CC1CC1(NC(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(N(C(=O)OC(C)(C)C)[Si](C)(C)C)C(C)(C)C)C(=O)N([Si](C)(C)C)S(=O)(=O)C1CC1	4693.5	Semi standard non polar	33892256
Asunaprevir,2TMS,isomer #2	C=CC1CC1(NC(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(N(C(=O)OC(C)(C)C)[Si](C)(C)C)C(C)(C)C)C(=O)N([Si](C)(C)C)S(=O)(=O)C1CC1	5312.2	Standard non polar	33892256
Asunaprevir,2TMS,isomer #2	C=CC1CC1(NC(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(N(C(=O)OC(C)(C)C)[Si](C)(C)C)C(C)(C)C)C(=O)N([Si](C)(C)C)S(=O)(=O)C1CC1	6736.0	Standard polar	33892256
Asunaprevir,2TMS,isomer #3	C=CC1CC1(C(=O)N([Si](C)(C)C)S(=O)(=O)C1CC1)N(C(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)[Si](C)(C)C	4634.8	Semi standard non polar	33892256
Asunaprevir,2TMS,isomer #3	C=CC1CC1(C(=O)N([Si](C)(C)C)S(=O)(=O)C1CC1)N(C(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)[Si](C)(C)C	5322.5	Standard non polar	33892256
Asunaprevir,2TMS,isomer #3	C=CC1CC1(C(=O)N([Si](C)(C)C)S(=O)(=O)C1CC1)N(C(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)[Si](C)(C)C	6812.1	Standard polar	33892256
Asunaprevir,1TBDMS,isomer #1	C=CC1CC1(NC(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	4999.5	Semi standard non polar	33892256
Asunaprevir,1TBDMS,isomer #1	C=CC1CC1(NC(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	5403.4	Standard non polar	33892256
Asunaprevir,1TBDMS,isomer #1	C=CC1CC1(NC(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	7106.9	Standard polar	33892256
Asunaprevir,1TBDMS,isomer #2	C=CC1CC1(C(=O)NS(=O)(=O)C1CC1)N(C(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4929.7	Semi standard non polar	33892256
Asunaprevir,1TBDMS,isomer #2	C=CC1CC1(C(=O)NS(=O)(=O)C1CC1)N(C(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5416.9	Standard non polar	33892256
Asunaprevir,1TBDMS,isomer #2	C=CC1CC1(C(=O)NS(=O)(=O)C1CC1)N(C(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7140.3	Standard polar	33892256
Asunaprevir,1TBDMS,isomer #3	C=CC1CC1(NC(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1CC1	4920.6	Semi standard non polar	33892256
Asunaprevir,1TBDMS,isomer #3	C=CC1CC1(NC(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1CC1	5417.8	Standard non polar	33892256
Asunaprevir,1TBDMS,isomer #3	C=CC1CC1(NC(=O)C1CC(OC2=NC=C(OC)C3=CC=C(Cl)C=C23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1CC1	7147.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asunaprevir 10V, Positive-QTOF	splash10-0002-0020249400-f27a801eeb5c2906d76a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asunaprevir 20V, Positive-QTOF	splash10-052f-6000390000-4b68d78c190f2914ece5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asunaprevir 40V, Positive-QTOF	splash10-0006-9401660100-4f96777a62aa75e751ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asunaprevir 10V, Negative-QTOF	splash10-0002-5210113900-ee81f20e8debbbfdeb3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asunaprevir 20V, Negative-QTOF	splash10-000y-9504565300-07080974991270443934	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asunaprevir 40V, Negative-QTOF	splash10-0006-4402932800-393be9cc68d5eb4b9a13	2021-10-12	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19716499

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Asunaprevir

METLIN ID

Not Available

PubChem Compound

23595629

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 Asunaprevir (HMDB0248681)

MOL for HMDB0248681 (Asunaprevir)

3D MOL for HMDB0248681 (Asunaprevir)

3D SDF for HMDB0248681 (Asunaprevir)

3D-SDF for HMDB0248681 (Asunaprevir)

PDB for HMDB0248681 (Asunaprevir)

3D PDB for HMDB0248681 (Asunaprevir)

SMILES for HMDB0248681 (Asunaprevir)

INCHI for HMDB0248681 (Asunaprevir)

Structure for HMDB0248681 (Asunaprevir)

3D Structure for HMDB0248681 (Asunaprevir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra