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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:01:18 UTC

Update Date

2021-09-26 23:02:35 UTC

HMDB ID

HMDB0250872

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dasabuvir

Description

Dasabuvir, also known as ABT 333, belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. Based on a literature review a significant number of articles have been published on Dasabuvir. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dasabuvir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dasabuvir 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


  Mrv1572010151514502D          

 35 38  0  0  0  0            999 V2000
   -2.8878    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    2.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    2.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904    1.8564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030    1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END

HMDB0250872
     RDKit          3D
Dasabuvir
 62 65  0  0  0  0  0  0  0  0999 V2000
   -0.0608    2.2332    1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    1.8392    0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    0.7392    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -0.4529   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -0.5289   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -1.6065    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -1.7254    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -0.7509   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508   -0.8788   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128    0.0759   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091   -0.1265   -1.2642 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0007    1.1682   -0.9199 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.8203    1.7409    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7158    2.3072   -1.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218    0.7180   -1.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    1.1675   -1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    1.2943   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    0.3345   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    0.4468   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -1.5628   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872   -1.5469   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   -2.7405   -0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926   -2.8540   -1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1031   -4.0230   -1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999   -5.0746   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7427   -6.1523   -1.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   -4.9360    0.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361   -3.8013    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -3.7190    1.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948   -0.3761    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    0.7665    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237    1.9849    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    3.1298   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531    1.7658    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393    2.3573    2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    2.2654    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    1.6713    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    3.3101    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -2.4112    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -2.5815    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -1.7413   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944   -1.0476   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7397    1.5659    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6483    2.8326    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9315    1.2791    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398    1.9304   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    2.1492   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    1.3184   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -2.4800   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075   -2.0505   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610   -4.1351   -2.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006   -5.7368    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744   -0.3530    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795    3.2650   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726    2.8292   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    4.0692    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038    1.0865    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3439    1.4953   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828    2.7722    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198    2.6109    2.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    3.3189    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183    1.5548    2.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 21 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 31  3  1  0
 19  5  1  0
 28 22  1  0
 18  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  7 40  1  0
  9 41  1  0
 11 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 24 51  1  0
 27 52  1  0
 30 53  1  0
 33 54  1  0
 33 55  1  0
 33 56  1  0
 34 57  1  0
 34 58  1  0
 34 59  1  0
 35 60  1  0
 35 61  1  0
 35 62  1  0
M  END


  Mrv1572010151514502D          

 35 38  0  0  0  0            999 V2000
   -2.8878    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    2.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    2.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904    1.8564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030    1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250872

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)

> <INCHI_KEY>
NBRBXGKOEOGLOI-UHFFFAOYSA-N

> <FORMULA>
C26H27N3O5S

> <MOLECULAR_WEIGHT>
493.58

> <EXACT_MASS>
493.167142155

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
53.18662768621272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{6-[3-tert-butyl-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl}methanesulfonamide

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
3.423569820333332

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.785210072487475

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.086756190176981

> <JCHEM_PKA_STRONGEST_BASIC>
-4.829248332050629

> <JCHEM_POLAR_SURFACE_AREA>
104.81

> <JCHEM_REFRACTIVITY>
134.04229999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{6-[3-tert-butyl-5-(2,4-dioxo-3H-pyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl}methanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250872
     RDKit          3D
Dasabuvir
 62 65  0  0  0  0  0  0  0  0999 V2000
   -0.0608    2.2332    1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    1.8392    0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    0.7392    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -0.4529   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -0.5289   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -1.6065    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -1.7254    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -0.7509   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508   -0.8788   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128    0.0759   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091   -0.1265   -1.2642 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0007    1.1682   -0.9199 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.8203    1.7409    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7158    2.3072   -1.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218    0.7180   -1.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    1.1675   -1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    1.2943   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    0.3345   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    0.4468   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -1.5628   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872   -1.5469   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   -2.7405   -0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926   -2.8540   -1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1031   -4.0230   -1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999   -5.0746   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7427   -6.1523   -1.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   -4.9360    0.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361   -3.8013    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -3.7190    1.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948   -0.3761    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    0.7665    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237    1.9849    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    3.1298   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531    1.7658    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393    2.3573    2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    2.2654    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    1.6713    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    3.3101    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -2.4112    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -2.5815    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -1.7413   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944   -1.0476   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7397    1.5659    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6483    2.8326    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9315    1.2791    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398    1.9304   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    2.1492   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    1.3184   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -2.4800   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075   -2.0505   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610   -4.1351   -2.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006   -5.7368    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744   -0.3530    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795    3.2650   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726    2.8292   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    4.0692    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038    1.0865    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3439    1.4953   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828    2.7722    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198    2.6109    2.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    3.3189    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183    1.5548    2.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 21 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 31  3  1  0
 19  5  1  0
 28 22  1  0
 18  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  7 40  1  0
  9 41  1  0
 11 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 24 51  1  0
 27 52  1  0
 30 53  1  0
 33 54  1  0
 33 55  1  0
 33 56  1  0
 34 57  1  0
 34 58  1  0
 34 59  1  0
 35 60  1  0
 35 61  1  0
 35 62  1  0
M  END

HEADER    PROTEIN                                 15-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-OCT-15         0                                  
HETATM    1  C   UNK     0      -5.390   1.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390   3.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.081   4.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.695   3.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.695   1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.081   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.386   4.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.077   3.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.077   1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.386   1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.232   1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.541   1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.927   1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.927  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.618  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.232  -0.385   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.077  -1.155   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.386  -0.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.618  -2.695   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.237   1.925   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.237   3.465   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.623   4.235   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.932   3.465   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       7.932   1.925   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.623   1.155   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.318   4.235   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.623  -0.385   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      -6.700   4.235   0.000  0.00  0.00           N+0
HETATM   29  S   UNK     0      -8.009   3.465   0.000  0.00  0.00           S+0
HETATM   30  C   UNK     0      -9.318   4.235   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.779   2.079   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.239   2.079   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.284  -3.465   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.952  -3.465   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.618  -4.235   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   15   33   34   35                                             
CONECT   20   13   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20   27                                                  
CONECT   26   23                                                            
CONECT   27   25                                                            
CONECT   28    2   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   19                                                            
CONECT   34   19                                                            
CONECT   35   19                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0250872
HETATM    1  C1  UNL     1      -0.061   2.233   1.781  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.686   1.839   0.605  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.457   0.739   0.363  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.831  -0.453  -0.035  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.617  -0.529  -0.189  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.313  -1.607   0.320  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.682  -1.725   0.201  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.401  -0.751  -0.441  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.751  -0.879  -0.552  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.513   0.076  -1.189  1.00  0.00           C  
HETATM   11  N1  UNL     1       6.909  -0.126  -1.264  1.00  0.00           N  
HETATM   12  S1  UNL     1       8.001   1.168  -0.920  1.00  0.00           S  
HETATM   13  C10 UNL     1       7.820   1.741   0.740  1.00  0.00           C  
HETATM   14  O2  UNL     1       7.716   2.307  -1.854  1.00  0.00           O  
HETATM   15  O3  UNL     1       9.422   0.718  -1.106  1.00  0.00           O  
HETATM   16  C11 UNL     1       4.857   1.167  -1.711  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.482   1.294  -1.596  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.724   0.334  -0.957  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.349   0.447  -0.834  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.612  -1.563  -0.282  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.987  -1.547  -0.152  1.00  0.00           C  
HETATM   22  N2  UNL     1      -3.700  -2.740  -0.429  1.00  0.00           N  
HETATM   23  C17 UNL     1      -4.393  -2.854  -1.579  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.103  -4.023  -1.874  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.100  -5.075  -0.984  1.00  0.00           C  
HETATM   26  O4  UNL     1      -5.743  -6.152  -1.233  1.00  0.00           O  
HETATM   27  N3  UNL     1      -4.401  -4.936   0.156  1.00  0.00           N  
HETATM   28  C20 UNL     1      -3.736  -3.801   0.398  1.00  0.00           C  
HETATM   29  O5  UNL     1      -3.089  -3.719   1.493  1.00  0.00           O  
HETATM   30  C21 UNL     1      -3.595  -0.376   0.239  1.00  0.00           C  
HETATM   31  C22 UNL     1      -2.815   0.766   0.495  1.00  0.00           C  
HETATM   32  C23 UNL     1      -3.524   1.985   0.908  1.00  0.00           C  
HETATM   33  C24 UNL     1      -3.257   3.130  -0.071  1.00  0.00           C  
HETATM   34  C25 UNL     1      -5.053   1.766   0.811  1.00  0.00           C  
HETATM   35  C26 UNL     1      -3.239   2.357   2.333  1.00  0.00           C  
HETATM   36  H1  UNL     1       1.060   2.265   1.681  1.00  0.00           H  
HETATM   37  H2  UNL     1      -0.362   1.671   2.668  1.00  0.00           H  
HETATM   38  H3  UNL     1      -0.328   3.310   1.971  1.00  0.00           H  
HETATM   39  H4  UNL     1       0.800  -2.411   0.840  1.00  0.00           H  
HETATM   40  H5  UNL     1       3.216  -2.582   0.608  1.00  0.00           H  
HETATM   41  H6  UNL     1       5.234  -1.741  -0.135  1.00  0.00           H  
HETATM   42  H7  UNL     1       7.294  -1.048  -1.525  1.00  0.00           H  
HETATM   43  H8  UNL     1       8.740   1.566   1.347  1.00  0.00           H  
HETATM   44  H9  UNL     1       7.648   2.833   0.750  1.00  0.00           H  
HETATM   45  H10 UNL     1       6.931   1.279   1.257  1.00  0.00           H  
HETATM   46  H11 UNL     1       5.440   1.930  -2.217  1.00  0.00           H  
HETATM   47  H12 UNL     1       3.010   2.149  -2.011  1.00  0.00           H  
HETATM   48  H13 UNL     1       0.854   1.318  -1.255  1.00  0.00           H  
HETATM   49  H14 UNL     1      -1.131  -2.480  -0.589  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.407  -2.050  -2.282  1.00  0.00           H  
HETATM   51  H16 UNL     1      -5.661  -4.135  -2.783  1.00  0.00           H  
HETATM   52  H17 UNL     1      -4.401  -5.737   0.831  1.00  0.00           H  
HETATM   53  H18 UNL     1      -4.674  -0.353   0.344  1.00  0.00           H  
HETATM   54  H19 UNL     1      -4.079   3.265  -0.799  1.00  0.00           H  
HETATM   55  H20 UNL     1      -2.373   2.829  -0.667  1.00  0.00           H  
HETATM   56  H21 UNL     1      -3.142   4.069   0.472  1.00  0.00           H  
HETATM   57  H22 UNL     1      -5.404   1.086   1.591  1.00  0.00           H  
HETATM   58  H23 UNL     1      -5.344   1.495  -0.208  1.00  0.00           H  
HETATM   59  H24 UNL     1      -5.483   2.772   1.029  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.220   2.611   2.828  1.00  0.00           H  
HETATM   61  H26 UNL     1      -2.676   3.319   2.313  1.00  0.00           H  
HETATM   62  H27 UNL     1      -2.718   1.555   2.859  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   20
CONECT    5    6    6   19
CONECT    6    7   39
CONECT    7    8    8   40
CONECT    8    9   18
CONECT    9   10   10   41
CONECT   10   11   16
CONECT   11   12   42
CONECT   12   13   14   14   15
CONECT   12   15
CONECT   13   43   44   45
CONECT   16   17   17   46
CONECT   17   18   47
CONECT   18   19   19
CONECT   19   48
CONECT   20   21   21   49
CONECT   21   22   30
CONECT   22   23   28
CONECT   23   24   24   50
CONECT   24   25   51
CONECT   25   26   26   27
CONECT   27   28   52
CONECT   28   29   29
CONECT   30   31   31   53
CONECT   31   32
CONECT   32   33   34   35
CONECT   33   54   55   56
CONECT   34   57   58   59
CONECT   35   60   61   62
END

HMDB0250872
     RDKit          3D
Dasabuvir
 62 65  0  0  0  0  0  0  0  0999 V2000
   -0.0608    2.2332    1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    1.8392    0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    0.7392    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -0.4529   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -0.5289   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -1.6065    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -1.7254    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -0.7509   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508   -0.8788   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128    0.0759   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091   -0.1265   -1.2642 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0007    1.1682   -0.9199 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.8203    1.7409    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7158    2.3072   -1.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218    0.7180   -1.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    1.1675   -1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    1.2943   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    0.3345   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    0.4468   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -1.5628   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872   -1.5469   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   -2.7405   -0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926   -2.8540   -1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1031   -4.0230   -1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999   -5.0746   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7427   -6.1523   -1.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   -4.9360    0.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361   -3.8013    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -3.7190    1.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948   -0.3761    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    0.7665    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237    1.9849    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    3.1298   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531    1.7658    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393    2.3573    2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    2.2654    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    1.6713    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    3.3101    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -2.4112    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -2.5815    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -1.7413   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944   -1.0476   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7397    1.5659    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6483    2.8326    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9315    1.2791    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398    1.9304   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    2.1492   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    1.3184   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -2.4800   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075   -2.0505   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610   -4.1351   -2.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006   -5.7368    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744   -0.3530    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795    3.2650   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726    2.8292   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    4.0692    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038    1.0865    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3439    1.4953   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828    2.7722    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198    2.6109    2.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    3.3189    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183    1.5548    2.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 21 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 31  3  1  0
 19  5  1  0
 28 22  1  0
 18  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  7 40  1  0
  9 41  1  0
 11 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 24 51  1  0
 27 52  1  0
 30 53  1  0
 33 54  1  0
 33 55  1  0
 33 56  1  0
 34 57  1  0
 34 58  1  0
 34 59  1  0
 35 60  1  0
 35 61  1  0
 35 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ABT 333	ChEBI
ABT-333	MeSH

Chemical Formula

C₂₆H₂₇N₃O₅S

Average Molecular Weight

493.58

Monoisotopic Molecular Weight

493.167142155

IUPAC Name

N-{6-[3-tert-butyl-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl}methanesulfonamide

Traditional Name

N-{6-[3-tert-butyl-5-(2,4-dioxo-3H-pyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl}methanesulfonamide

CAS Registry Number

Not Available

SMILES

COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C

InChI Identifier

InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)

InChI Key

NBRBXGKOEOGLOI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenylnaphthalene
Sulfanilide
Phenylpropane
Methoxyaniline
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Pyrimidone
Monocyclic benzene moiety
Hydropyrimidine
Pyrimidine
Organic sulfonic acid amide
Organosulfonic acid amide
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Heteroaromatic compound
Vinylogous amide
Aminosulfonyl compound
Sulfonyl
Urea
Lactam
Ether
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:85182 )
sulfonamide (CHEBI:85182 )
pyrimidone (CHEBI:85182 )
ring assembly (CHEBI:85182 )
naphthalenes (CHEBI:85182 )

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	4.7	ALOGPS
logP	3.42	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	9.09	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.81 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.04 m³·mol⁻¹	ChemAxon
Polarizability	53.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	224.333	30932474
DeepCCS	[M-H]-	221.937	30932474
DeepCCS	[M-2H]-	254.833	30932474
DeepCCS	[M+Na]+	230.245	30932474
AllCCS	[M+H]+	217.4	32859911
AllCCS	[M+H-H2O]+	215.3	32859911
AllCCS	[M+NH4]+	219.3	32859911
AllCCS	[M+Na]+	219.9	32859911
AllCCS	[M-H]-	213.8	32859911
AllCCS	[M+Na-2H]-	214.4	32859911
AllCCS	[M+HCOO]-	215.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dasabuvir	COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C	5963.9	Standard polar	33892256
Dasabuvir	COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C	4051.5	Standard non polar	33892256
Dasabuvir	COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C	4707.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dasabuvir,1TMS,isomer #1	COC1=C(C2=CC=C3C=C(N([Si](C)(C)C)S(C)(=O)=O)C=CC3=C2)C=C(N2C=CC(=O)[NH]C2=O)C=C1C(C)(C)C	4329.3	Semi standard non polar	33892256
Dasabuvir,1TMS,isomer #1	COC1=C(C2=CC=C3C=C(N([Si](C)(C)C)S(C)(=O)=O)C=CC3=C2)C=C(N2C=CC(=O)[NH]C2=O)C=C1C(C)(C)C	4343.6	Standard non polar	33892256
Dasabuvir,1TMS,isomer #1	COC1=C(C2=CC=C3C=C(N([Si](C)(C)C)S(C)(=O)=O)C=CC3=C2)C=C(N2C=CC(=O)[NH]C2=O)C=C1C(C)(C)C	5428.4	Standard polar	33892256
Dasabuvir,1TMS,isomer #2	COC1=C(C2=CC=C3C=C(NS(C)(=O)=O)C=CC3=C2)C=C(N2C=CC(=O)N([Si](C)(C)C)C2=O)C=C1C(C)(C)C	4511.9	Semi standard non polar	33892256
Dasabuvir,1TMS,isomer #2	COC1=C(C2=CC=C3C=C(NS(C)(=O)=O)C=CC3=C2)C=C(N2C=CC(=O)N([Si](C)(C)C)C2=O)C=C1C(C)(C)C	4384.9	Standard non polar	33892256
Dasabuvir,1TMS,isomer #2	COC1=C(C2=CC=C3C=C(NS(C)(=O)=O)C=CC3=C2)C=C(N2C=CC(=O)N([Si](C)(C)C)C2=O)C=C1C(C)(C)C	5466.5	Standard polar	33892256
Dasabuvir,2TMS,isomer #1	COC1=C(C2=CC=C3C=C(N([Si](C)(C)C)S(C)(=O)=O)C=CC3=C2)C=C(N2C=CC(=O)N([Si](C)(C)C)C2=O)C=C1C(C)(C)C	4202.6	Semi standard non polar	33892256
Dasabuvir,2TMS,isomer #1	COC1=C(C2=CC=C3C=C(N([Si](C)(C)C)S(C)(=O)=O)C=CC3=C2)C=C(N2C=CC(=O)N([Si](C)(C)C)C2=O)C=C1C(C)(C)C	4394.3	Standard non polar	33892256
Dasabuvir,2TMS,isomer #1	COC1=C(C2=CC=C3C=C(N([Si](C)(C)C)S(C)(=O)=O)C=CC3=C2)C=C(N2C=CC(=O)N([Si](C)(C)C)C2=O)C=C1C(C)(C)C	5084.1	Standard polar	33892256
Dasabuvir,1TBDMS,isomer #1	COC1=C(C2=CC=C3C=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=CC3=C2)C=C(N2C=CC(=O)[NH]C2=O)C=C1C(C)(C)C	4566.2	Semi standard non polar	33892256
Dasabuvir,1TBDMS,isomer #1	COC1=C(C2=CC=C3C=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=CC3=C2)C=C(N2C=CC(=O)[NH]C2=O)C=C1C(C)(C)C	4561.8	Standard non polar	33892256
Dasabuvir,1TBDMS,isomer #1	COC1=C(C2=CC=C3C=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=CC3=C2)C=C(N2C=CC(=O)[NH]C2=O)C=C1C(C)(C)C	5374.5	Standard polar	33892256
Dasabuvir,1TBDMS,isomer #2	COC1=C(C2=CC=C3C=C(NS(C)(=O)=O)C=CC3=C2)C=C(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=C1C(C)(C)C	4694.2	Semi standard non polar	33892256
Dasabuvir,1TBDMS,isomer #2	COC1=C(C2=CC=C3C=C(NS(C)(=O)=O)C=CC3=C2)C=C(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=C1C(C)(C)C	4585.0	Standard non polar	33892256
Dasabuvir,1TBDMS,isomer #2	COC1=C(C2=CC=C3C=C(NS(C)(=O)=O)C=CC3=C2)C=C(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=C1C(C)(C)C	5394.8	Standard polar	33892256
Dasabuvir,2TBDMS,isomer #1	COC1=C(C2=CC=C3C=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=CC3=C2)C=C(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=C1C(C)(C)C	4618.0	Semi standard non polar	33892256
Dasabuvir,2TBDMS,isomer #1	COC1=C(C2=CC=C3C=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=CC3=C2)C=C(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=C1C(C)(C)C	4805.5	Standard non polar	33892256
Dasabuvir,2TBDMS,isomer #1	COC1=C(C2=CC=C3C=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=CC3=C2)C=C(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=C1C(C)(C)C	5062.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dasabuvir GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0001900000-b9834e7955efdcb5c6e6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dasabuvir GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dasabuvir 10V, Positive-QTOF	splash10-0006-0000900000-fd91acec33540b2fc71a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dasabuvir 20V, Positive-QTOF	splash10-014i-1002900000-509a1b38eae1467611dd	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dasabuvir 40V, Positive-QTOF	splash10-0fk9-5009800000-d08f713cb678544ade16	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dasabuvir 10V, Negative-QTOF	splash10-0006-4000900000-2b1105b47088ae008ef9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dasabuvir 20V, Negative-QTOF	splash10-002f-9001700000-ad4efb5878f2d12a54a9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dasabuvir 40V, Negative-QTOF	splash10-004l-9001100000-f05d52fe5ec5ba7ac721	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dasabuvir 10V, Positive-QTOF	splash10-0006-0001900000-a3b3ad3c50971070611e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dasabuvir 20V, Positive-QTOF	splash10-0006-0001900000-93be5439d14be9a37c57	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dasabuvir 40V, Positive-QTOF	splash10-05cv-0009200000-739beda04750df97ac33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dasabuvir 10V, Negative-QTOF	splash10-0006-0000900000-80ce67da61de7a0cd98a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dasabuvir 20V, Negative-QTOF	splash10-002f-3000900000-9c08e9e0af94125e1c4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dasabuvir 40V, Negative-QTOF	splash10-0006-9106700000-0a73040a8f43a43f40c6	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

DB09183

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29776744

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dasabuvir

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

85182

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 Dasabuvir (HMDB0250872)

MOL for HMDB0250872 (Dasabuvir)

3D MOL for HMDB0250872 (Dasabuvir)

3D SDF for HMDB0250872 (Dasabuvir)

3D-SDF for HMDB0250872 (Dasabuvir)

PDB for HMDB0250872 (Dasabuvir)

3D PDB for HMDB0250872 (Dasabuvir)

SMILES for HMDB0250872 (Dasabuvir)

INCHI for HMDB0250872 (Dasabuvir)

Structure for HMDB0250872 (Dasabuvir)

3D Structure for HMDB0250872 (Dasabuvir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra