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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:14:41 UTC

Update Date

2021-09-14 15:45:34 UTC

HMDB ID

HMDB0061044

Secondary Accession Numbers

HMDB61044

Metabolite Identification

Common Name

Hydroxy Ritonavir

Description

Hydroxy Ritonavir is a metabolite of ritonavir. Ritonavir, with trade name Norvir, is an antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS. Ritonavir is frequently prescribed with HAART, not for its antiviral action, but as it inhibits the same host enzyme that metabolizes other protease inhibitors. This inhibition leads to higher plasma concentrations of these latter drugs, allowing the clinician to lower their dose and frequency and improving their clinical efficacy. (Wikipedia)

Structure

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

  Mrv0541 09021316102D          

 51 54  0  0  1  0            999 V2000
   10.4027    0.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051   -1.1082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2631    1.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447   -2.4358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0061044
     RDKit          3D
Hydroxy Ritonavir
 99102  0  0  0  0  0  0  0  0999 V2000
    3.7562    3.4264    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    3.1992    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    2.4593   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270    2.4570    1.4634 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3544    1.1727    1.5550 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458    0.7265    2.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    1.5073    3.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -0.5941    2.3632 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423   -1.0197    3.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072   -1.5534    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3454   -1.9243    0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    2.2380    1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5957    2.8915    0.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254    2.7721    0.3870 C   0  0  1  0  0  0  0  0  0  0  0  0
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 23 75  1  1
 24 76  1  0
 24 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  1
 33 86  1  0
 34 87  1  1
 35 88  1  0
 35 89  1  0
 37 90  1  0
 38 91  1  0
 39 92  1  0
 40 93  1  0
 41 94  1  0
 42 95  1  0
 46 96  1  0
 46 97  1  0
 48 98  1  0
 50 99  1  0
M  END

  Mrv0541 09021316102D          

 51 54  0  0  1  0            999 V2000
   10.4027    0.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051   -1.1082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3659    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0804    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2631    1.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0791   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3659    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0791   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0791    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9370   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6515   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8152    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5956    0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4562    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7219    0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7377   -2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5494    1.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 43  1  0  0  0  0
  2 50  1  0  0  0  0
 16  3  1  1  0  0  0
  4 22  2  0  0  0  0
  5 29  1  0  0  0  0
  5 41  1  0  0  0  0
  6 29  2  0  0  0  0
  7 32  2  0  0  0  0
 14  8  1  6  0  0  0
  8 22  1  0  0  0  0
 17  9  1  1  0  0  0
  9 29  1  0  0  0  0
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 27 33  1  0  0  0  0
 28 34  2  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 33 37  2  0  0  0  0
 34 37  1  0  0  0  0
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 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
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 43 49  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061044

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)(C)O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H48N6O6S2/c1-24(2)32(42-35(46)43(5)20-28-22-50-34(40-28)37(3,4)48)33(45)39-27(16-25-12-8-6-9-13-25)18-31(44)30(17-26-14-10-7-11-15-26)41-36(47)49-21-29-19-38-23-51-29/h6-15,19,22-24,27,30-32,44,48H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t27-,30-,31-,32-/m0/s1

> <INCHI_KEY>
CLEDZMPJHBBTNZ-QJANCWQKSA-N

> <FORMULA>
C37H48N6O6S2

> <MOLECULAR_WEIGHT>
736.944

> <EXACT_MASS>
736.307674678

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
77.10723731699939

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-2-[({[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl}(methyl)carbamoyl)amino]-3-methylbutanamido]-1,6-diphenylhexan-2-yl]carbamate

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
4.1625419899999985

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.781432414818063

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.180823932560479

> <JCHEM_PKA_STRONGEST_BASIC>
2.4242329767450608

> <JCHEM_POLAR_SURFACE_AREA>
166.00999999999996

> <JCHEM_REFRACTIVITY>
196.3004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-2-[({[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl}(methyl)carbamoyl)amino]-3-methylbutanamido]-1,6-diphenylhexan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061044
     RDKit          3D
Hydroxy Ritonavir
 99102  0  0  0  0  0  0  0  0999 V2000
    3.7562    3.4264    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    3.1992    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    2.4593   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270    2.4570    1.4634 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3544    1.1727    1.5550 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458    0.7265    2.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    1.5073    3.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -0.5941    2.3632 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423   -1.0197    3.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072   -1.5534    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257   -1.4753    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169   -0.9506   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418   -1.1383   -2.0737 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402   -1.8697   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4560   -2.3263   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3741   -1.7330   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4046   -3.8347   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8227   -1.9508   -2.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454   -1.9243    0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    2.2380    1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984    1.3956    2.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957    2.8915    0.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254    2.7721    0.3870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6802    4.1391    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669    4.8120   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054    4.5689   -2.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    5.2778   -3.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    6.1711   -3.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    6.4120   -1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3741   -0.0734   -2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -0.4737    0.1515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7433   -0.4319    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   -1.4546    2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249   -2.7490    2.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909   -3.6146    2.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979   -3.2065    3.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9927   -1.8721    2.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372   -0.9974    2.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -1.8952   -0.2617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -2.6648   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6049   -2.1387   -1.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090   -3.9543   -1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569   -4.6640   -2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610   -4.7484   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7186   -4.0078   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6491   -4.1998   -0.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4698   -5.0808    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049   -5.6730    0.2588 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    3.5684    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    2.6245   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    4.4021   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    4.1779    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    3.1202   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    1.6163   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    2.0839   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912    3.0503    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    0.4728    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613   -1.1242    2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934   -0.2148    3.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901   -1.9458    3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -2.5725    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -1.4310    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203   -0.5175   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946   -1.6593    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2713   -2.3792   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259   -0.6995   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695   -4.1897   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3519   -4.3318   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343   -4.0416   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8102   -1.9018   -2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    3.6010   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    2.3539    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274    4.7430    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    4.0616    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    3.8622   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    5.0861   -4.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    6.7208   -4.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    7.1027   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    5.9048    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    1.9317   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036    2.2845   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    0.2345   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102   -1.0058   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   -0.3697   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -0.8099    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    0.5196    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -3.0987    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -4.6592    3.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4658   -3.8638    3.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9937   -1.4946    2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2542    0.0595    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -2.1762   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326   -4.1687   -2.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481   -5.6618   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8369   -3.2852   -2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1775   -5.3449    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  2  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 34 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 19 11  1  0
 30 25  1  0
 41 36  1  0
 51 47  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  1
  5 60  1  0
  9 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 12 66  1  0
 16 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 22 74  1  0
 23 75  1  1
 24 76  1  0
 24 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  1
 33 86  1  0
 34 87  1  1
 35 88  1  0
 35 89  1  0
 37 90  1  0
 38 91  1  0
 39 92  1  0
 40 93  1  0
 41 94  1  0
 42 95  1  0
 46 96  1  0
 46 97  1  0
 48 98  1  0
 50 99  1  0
M  END

HEADER    PROTEIN                                 02-SEP-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-13         0                                  
HETATM    1  S   UNK     0      19.418   0.073   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0      13.823  -2.069   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       4.414   0.385   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.748   0.385   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       9.748  -2.695   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.415  -0.385   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.750   4.235   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       8.415   2.695   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       7.081  -2.695   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      12.416   1.925   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      15.083   1.925   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      19.158   2.551   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      14.083  -4.547   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.081   1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.748  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.748  -1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.748   2.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414  -2.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.082   2.695   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.082   4.235   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.748   1.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.748   4.235   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414  -4.235   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.748   5.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.416   5.005   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414   5.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.081   5.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.415  -1.925   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.748  -5.005   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.080  -5.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.750   2.695   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.414   6.545   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.081   6.545   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.748  -6.545   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.080  -6.545   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.748   7.315   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.414  -7.315   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.417   2.695   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.083   0.385   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.082  -1.925   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.751   1.925   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.416  -2.695   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.188   1.407   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.912   0.393   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.720   1.568   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.252   1.729   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.881   0.036   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.577  -4.227   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.853  -3.213   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      21.559   3.099   0.000  0.00  0.00           O+0
CONECT    1   44   45                                                       
CONECT    2   43   50                                                       
CONECT    3   16                                                            
CONECT    4   22                                                            
CONECT    5   29   41                                                       
CONECT    6   29                                                            
CONECT    7   32                                                            
CONECT    8   14   22                                                       
CONECT    9   17   29                                                       
CONECT   10   20   32                                                       
CONECT   11   32   39   40                                                  
CONECT   12   42   44                                                       
CONECT   13   49   50                                                       
CONECT   14    8   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16    3   15   17                                                  
CONECT   17    9   16   19                                                  
CONECT   18   14   23                                                       
CONECT   19   17   24                                                       
CONECT   20   10   21   22                                                  
CONECT   21   20   25   26                                                  
CONECT   22    4    8   20                                                  
CONECT   23   18   27   28                                                  
CONECT   24   19   30   31                                                  
CONECT   25   21                                                            
CONECT   26   21                                                            
CONECT   27   23   33                                                       
CONECT   28   23   34                                                       
CONECT   29    5    6    9                                                  
CONECT   30   24   35                                                       
CONECT   31   24   36                                                       
CONECT   32    7   10   11                                                  
CONECT   33   27   37                                                       
CONECT   34   28   37                                                       
CONECT   35   30   38                                                       
CONECT   36   31   38                                                       
CONECT   37   33   34                                                       
CONECT   38   35   36                                                       
CONECT   39   11   42                                                       
CONECT   40   11                                                            
CONECT   41    5   43                                                       
CONECT   42   12   39   45                                                  
CONECT   43    2   41   49                                                  
CONECT   44    1   12   46                                                  
CONECT   45    1   42                                                       
CONECT   46   44   47   48   51                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   13   43                                                       
CONECT   50    2   13                                                       
CONECT   51   46                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

COMPND    HMDB0061044
HETATM    1  C1  UNL     1       3.756   3.426   0.379  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.268   3.199   0.263  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.930   2.459  -1.028  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.727   2.457   1.463  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.354   1.173   1.555  1.00  0.00           N  
HETATM    6  C5  UNL     1       3.346   0.726   2.420  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.829   1.507   3.294  1.00  0.00           O  
HETATM    8  N2  UNL     1       3.853  -0.594   2.363  1.00  0.00           N  
HETATM    9  C6  UNL     1       4.942  -1.020   3.267  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.307  -1.553   1.435  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.126  -1.475   0.163  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.617  -0.951  -0.992  1.00  0.00           C  
HETATM   13  S1  UNL     1       4.942  -1.138  -2.074  1.00  0.00           S  
HETATM   14  C10 UNL     1       6.040  -1.870  -0.974  1.00  0.00           C  
HETATM   15  C11 UNL     1       7.456  -2.326  -1.255  1.00  0.00           C  
HETATM   16  C12 UNL     1       8.374  -1.733  -0.234  1.00  0.00           C  
HETATM   17  C13 UNL     1       7.405  -3.835  -1.111  1.00  0.00           C  
HETATM   18  O2  UNL     1       7.823  -1.951  -2.545  1.00  0.00           O  
HETATM   19  N3  UNL     1       5.345  -1.924   0.125  1.00  0.00           N  
HETATM   20  C14 UNL     1       0.264   2.238   1.425  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.198   1.396   2.245  1.00  0.00           O  
HETATM   22  N4  UNL     1      -0.596   2.892   0.548  1.00  0.00           N  
HETATM   23  C15 UNL     1      -2.025   2.772   0.387  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.680   4.139   0.170  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.167   4.812  -1.027  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.705   4.569  -2.290  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.141   5.278  -3.343  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.116   6.171  -3.189  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.584   6.412  -1.939  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.124   5.725  -0.887  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.379   1.855  -0.743  1.00  0.00           C  
HETATM   32  C24 UNL     1      -1.980   0.428  -0.671  1.00  0.00           C  
HETATM   33  O4  UNL     1      -2.374  -0.073  -2.050  1.00  0.00           O  
HETATM   34  C25 UNL     1      -2.841  -0.474   0.151  1.00  0.00           C  
HETATM   35  C26 UNL     1      -2.743  -0.432   1.627  1.00  0.00           C  
HETATM   36  C27 UNL     1      -3.750  -1.455   2.165  1.00  0.00           C  
HETATM   37  C28 UNL     1      -3.425  -2.749   2.426  1.00  0.00           C  
HETATM   38  C29 UNL     1      -4.391  -3.615   2.902  1.00  0.00           C  
HETATM   39  C30 UNL     1      -5.698  -3.206   3.125  1.00  0.00           C  
HETATM   40  C31 UNL     1      -5.993  -1.872   2.845  1.00  0.00           C  
HETATM   41  C32 UNL     1      -5.037  -0.997   2.370  1.00  0.00           C  
HETATM   42  N5  UNL     1      -2.497  -1.895  -0.262  1.00  0.00           N  
HETATM   43  C33 UNL     1      -3.475  -2.665  -0.920  1.00  0.00           C  
HETATM   44  O5  UNL     1      -4.605  -2.139  -1.142  1.00  0.00           O  
HETATM   45  O6  UNL     1      -3.309  -3.954  -1.349  1.00  0.00           O  
HETATM   46  C34 UNL     1      -4.357  -4.664  -2.016  1.00  0.00           C  
HETATM   47  C35 UNL     1      -5.561  -4.748  -1.125  1.00  0.00           C  
HETATM   48  C36 UNL     1      -6.719  -4.008  -1.261  1.00  0.00           C  
HETATM   49  N6  UNL     1      -7.649  -4.200  -0.384  1.00  0.00           N  
HETATM   50  C37 UNL     1      -7.470  -5.081   0.591  1.00  0.00           C  
HETATM   51  S2  UNL     1      -5.905  -5.673   0.259  1.00  0.00           S  
HETATM   52  H1  UNL     1       4.024   3.568   1.452  1.00  0.00           H  
HETATM   53  H2  UNL     1       4.289   2.625  -0.133  1.00  0.00           H  
HETATM   54  H3  UNL     1       4.067   4.402  -0.096  1.00  0.00           H  
HETATM   55  H4  UNL     1       1.765   4.178   0.220  1.00  0.00           H  
HETATM   56  H5  UNL     1       1.484   3.120  -1.783  1.00  0.00           H  
HETATM   57  H6  UNL     1       1.231   1.616  -0.852  1.00  0.00           H  
HETATM   58  H7  UNL     1       2.895   2.084  -1.449  1.00  0.00           H  
HETATM   59  H8  UNL     1       1.991   3.050   2.367  1.00  0.00           H  
HETATM   60  H9  UNL     1       1.979   0.473   0.843  1.00  0.00           H  
HETATM   61  H10 UNL     1       5.861  -1.124   2.646  1.00  0.00           H  
HETATM   62  H11 UNL     1       5.093  -0.215   3.997  1.00  0.00           H  
HETATM   63  H12 UNL     1       4.690  -1.946   3.787  1.00  0.00           H  
HETATM   64  H13 UNL     1       3.432  -2.573   1.885  1.00  0.00           H  
HETATM   65  H14 UNL     1       2.234  -1.431   1.226  1.00  0.00           H  
HETATM   66  H15 UNL     1       2.620  -0.517  -1.190  1.00  0.00           H  
HETATM   67  H16 UNL     1       7.795  -1.659   0.731  1.00  0.00           H  
HETATM   68  H17 UNL     1       9.271  -2.379  -0.099  1.00  0.00           H  
HETATM   69  H18 UNL     1       8.626  -0.699  -0.525  1.00  0.00           H  
HETATM   70  H19 UNL     1       6.569  -4.190  -1.770  1.00  0.00           H  
HETATM   71  H20 UNL     1       8.352  -4.332  -1.316  1.00  0.00           H  
HETATM   72  H21 UNL     1       7.034  -4.042  -0.065  1.00  0.00           H  
HETATM   73  H22 UNL     1       8.810  -1.902  -2.546  1.00  0.00           H  
HETATM   74  H23 UNL     1      -0.139   3.601  -0.116  1.00  0.00           H  
HETATM   75  H24 UNL     1      -2.408   2.354   1.318  1.00  0.00           H  
HETATM   76  H25 UNL     1      -2.427   4.743   1.063  1.00  0.00           H  
HETATM   77  H26 UNL     1      -3.761   4.062   0.099  1.00  0.00           H  
HETATM   78  H27 UNL     1      -3.514   3.862  -2.407  1.00  0.00           H  
HETATM   79  H28 UNL     1      -2.567   5.086  -4.330  1.00  0.00           H  
HETATM   80  H29 UNL     1      -0.685   6.721  -4.024  1.00  0.00           H  
HETATM   81  H30 UNL     1       0.216   7.103  -1.771  1.00  0.00           H  
HETATM   82  H31 UNL     1      -0.719   5.905   0.109  1.00  0.00           H  
HETATM   83  H32 UNL     1      -3.476   1.932  -0.998  1.00  0.00           H  
HETATM   84  H33 UNL     1      -1.804   2.285  -1.644  1.00  0.00           H  
HETATM   85  H34 UNL     1      -0.919   0.234  -0.663  1.00  0.00           H  
HETATM   86  H35 UNL     1      -2.010  -1.006  -2.076  1.00  0.00           H  
HETATM   87  H36 UNL     1      -3.892  -0.370  -0.140  1.00  0.00           H  
HETATM   88  H37 UNL     1      -1.745  -0.810   1.983  1.00  0.00           H  
HETATM   89  H38 UNL     1      -3.005   0.520   2.054  1.00  0.00           H  
HETATM   90  H39 UNL     1      -2.427  -3.099   2.266  1.00  0.00           H  
HETATM   91  H40 UNL     1      -4.190  -4.659   3.130  1.00  0.00           H  
HETATM   92  H41 UNL     1      -6.466  -3.864   3.496  1.00  0.00           H  
HETATM   93  H42 UNL     1      -6.994  -1.495   2.995  1.00  0.00           H  
HETATM   94  H43 UNL     1      -5.254   0.060   2.145  1.00  0.00           H  
HETATM   95  H44 UNL     1      -1.541  -2.176  -0.015  1.00  0.00           H  
HETATM   96  H45 UNL     1      -4.633  -4.169  -2.968  1.00  0.00           H  
HETATM   97  H46 UNL     1      -3.948  -5.662  -2.263  1.00  0.00           H  
HETATM   98  H47 UNL     1      -6.837  -3.285  -2.096  1.00  0.00           H  
HETATM   99  H48 UNL     1      -8.177  -5.345   1.405  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3    4   55
CONECT    3   56   57   58
CONECT    4    5   20   59
CONECT    5    6   60
CONECT    6    7    7    8
CONECT    8    9   10
CONECT    9   61   62   63
CONECT   10   11   64   65
CONECT   11   12   12   19
CONECT   12   13   66
CONECT   13   14
CONECT   14   15   19   19
CONECT   15   16   17   18
CONECT   16   67   68   69
CONECT   17   70   71   72
CONECT   18   73
CONECT   20   21   21   22
CONECT   22   23   74
CONECT   23   24   31   75
CONECT   24   25   76   77
CONECT   25   26   26   30
CONECT   26   27   78
CONECT   27   28   28   79
CONECT   28   29   80
CONECT   29   30   30   81
CONECT   30   82
CONECT   31   32   83   84
CONECT   32   33   34   85
CONECT   33   86
CONECT   34   35   42   87
CONECT   35   36   88   89
CONECT   36   37   37   41
CONECT   37   38   90
CONECT   38   39   39   91
CONECT   39   40   92
CONECT   40   41   41   93
CONECT   41   94
CONECT   42   43   95
CONECT   43   44   44   45
CONECT   45   46
CONECT   46   47   96   97
CONECT   47   48   48   51
CONECT   48   49   98
CONECT   49   50   50
CONECT   50   51   99
END

HMDB0061044
     RDKit          3D
Hydroxy Ritonavir
 99102  0  0  0  0  0  0  0  0999 V2000
    3.7562    3.4264    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    3.1992    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    2.4593   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270    2.4570    1.4634 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3544    1.1727    1.5550 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458    0.7265    2.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    1.5073    3.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -0.5941    2.3632 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423   -1.0197    3.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072   -1.5534    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257   -1.4753    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169   -0.9506   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418   -1.1383   -2.0737 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402   -1.8697   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4560   -2.3263   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3741   -1.7330   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4046   -3.8347   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8227   -1.9508   -2.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454   -1.9243    0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    2.2380    1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984    1.3956    2.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957    2.8915    0.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254    2.7721    0.3870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6802    4.1391    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669    4.8120   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054    4.5689   -2.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    5.2778   -3.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    6.1711   -3.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    6.4120   -1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237    5.7251   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    1.8552   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    0.4283   -0.6706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3741   -0.0734   -2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -0.4737    0.1515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7433   -0.4319    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   -1.4546    2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249   -2.7490    2.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909   -3.6146    2.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979   -3.2065    3.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9927   -1.8721    2.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372   -0.9974    2.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -1.8952   -0.2617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -2.6648   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6049   -2.1387   -1.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090   -3.9543   -1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569   -4.6640   -2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610   -4.7484   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7186   -4.0078   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6491   -4.1998   -0.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4698   -5.0808    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049   -5.6730    0.2588 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    3.5684    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    2.6245   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    4.4021   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    4.1779    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    3.1202   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    1.6163   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    2.0839   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912    3.0503    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    0.4728    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613   -1.1242    2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934   -0.2148    3.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901   -1.9458    3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -2.5725    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -1.4310    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203   -0.5175   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946   -1.6593    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2713   -2.3792   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259   -0.6995   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695   -4.1897   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3519   -4.3318   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343   -4.0416   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8102   -1.9018   -2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    3.6010   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    2.3539    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274    4.7430    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    4.0616    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    3.8622   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    5.0861   -4.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    6.7208   -4.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    7.1027   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    5.9048    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    1.9317   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036    2.2845   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    0.2345   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102   -1.0058   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   -0.3697   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -0.8099    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    0.5196    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -3.0987    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -4.6592    3.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4658   -3.8638    3.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9937   -1.4946    2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2542    0.0595    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -2.1762   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326   -4.1687   -2.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481   -5.6618   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8369   -3.2852   -2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1775   -5.3449    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  2  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 34 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 19 11  1  0
 30 25  1  0
 41 36  1  0
 51 47  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  1
  5 60  1  0
  9 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 12 66  1  0
 16 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 22 74  1  0
 23 75  1  1
 24 76  1  0
 24 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  1
 33 86  1  0
 34 87  1  1
 35 88  1  0
 35 89  1  0
 37 90  1  0
 38 91  1  0
 39 92  1  0
 40 93  1  0
 41 94  1  0
 42 95  1  0
 46 96  1  0
 46 97  1  0
 48 98  1  0
 50 99  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-N-[(2S,4S,5S)-4-Hydroxy-5-({hydroxy[(1,3-thiazol-5-yl)methoxy]methylidene}amino)-1,6-diphenylhexan-2-yl]-2-(N-{[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl}-N-methyl-(C-hydroxycarbonimidoyl)amino)-3-methylbutanimidate	Generator

Chemical Formula

C₃₇H₄₈N₆O₆S₂

Average Molecular Weight

736.944

Monoisotopic Molecular Weight

736.307674678

IUPAC Name

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-2-[({[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl}(methyl)carbamoyl)amino]-3-methylbutanamido]-1,6-diphenylhexan-2-yl]carbamate

Traditional Name

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-2-[({[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl}(methyl)carbamoyl)amino]-3-methylbutanamido]-1,6-diphenylhexan-2-yl]carbamate

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)(C)O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C37H48N6O6S2/c1-24(2)32(42-35(46)43(5)20-28-22-50-34(40-28)37(3,4)48)33(45)39-27(16-25-12-8-6-9-13-25)18-31(44)30(17-26-14-10-7-11-15-26)41-36(47)49-21-29-19-38-23-51-29/h6-15,19,22-24,27,30-32,44,48H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t27-,30-,31-,32-/m0/s1

InChI Key

CLEDZMPJHBBTNZ-QJANCWQKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Fatty alcohol
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061044)

Organ

Kidney (HMDB: HMDB0061044)
Liver (HMDB: HMDB0061044)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061044)

Cellular substructure

Cytoplasm (HMDB: HMDB0061044)
Membrane (HMDB: HMDB0061044)

Source

Endogenous

Endogenous (HMDB: HMDB0061044)

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
Water Solubility	0.0018 g/L	ALOGPS
logP	3.63	ALOGPS
logP	4.16	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.18	ChemAxon
pKa (Strongest Basic)	2.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.01 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	196.3 m³·mol⁻¹	ChemAxon
Polarizability	77.11 Å³	ChemAxon
Number of Rings	4	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]+	253.379	30932474
DeepCCS	[M-H]-	251.554	30932474
DeepCCS	[M-2H]-	285.549	30932474
DeepCCS	[M+Na]+	259.323	30932474
AllCCS	[M+H]+	267.9	32859911
AllCCS	[M+H-H2O]+	267.4	32859911
AllCCS	[M+NH4]+	268.4	32859911
AllCCS	[M+Na]+	268.5	32859911
AllCCS	[M-H]-	248.2	32859911
AllCCS	[M+Na-2H]-	252.8	32859911
AllCCS	[M+HCOO]-	257.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxy Ritonavir	CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)(C)O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1	6146.7	Standard polar	33892256
Hydroxy Ritonavir	CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)(C)O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1	3954.7	Standard non polar	33892256
Hydroxy Ritonavir	CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)(C)O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1	5418.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-9651428300-a8373b3458cb5b82b081	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxy Ritonavir GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	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 - Hydroxy Ritonavir 10V, Positive-QTOF	splash10-014r-0520401900-b8e73447a36dcdfd1735	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy Ritonavir 20V, Positive-QTOF	splash10-00li-0930300000-8202830e8fd481bc1772	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy Ritonavir 40V, Positive-QTOF	splash10-00li-1940000000-ecda95eeb4642fbd2077	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy Ritonavir 10V, Negative-QTOF	splash10-01bi-2910008300-ea5c6c41a18b696cdc5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy Ritonavir 20V, Negative-QTOF	splash10-05fu-5612129400-93bff8f52cd8f1b7a2e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy Ritonavir 40V, Negative-QTOF	splash10-0udr-8900000000-fa30d6ce6066995f38ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy Ritonavir 10V, Negative-QTOF	splash10-03dr-2418005900-6c7c43ba0da145cdc4ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy Ritonavir 20V, Negative-QTOF	splash10-000l-9305204100-70ee8d7273353de26e27	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy Ritonavir 40V, Negative-QTOF	splash10-0a4i-7901102000-565febdb3f0d04c57e59	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy Ritonavir 10V, Positive-QTOF	splash10-0019-0590100300-c2d53bf6cb76563b1f48	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy Ritonavir 20V, Positive-QTOF	splash10-000i-1920000000-3a5483420a8ac9cc0dd5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxy Ritonavir 40V, Positive-QTOF	splash10-000g-2900000000-8264e6ab30d1bf3019ca	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71749331

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Hydroxy Ritonavir (HMDB0061044)

MOL for HMDB0061044 (Hydroxy Ritonavir)

3D MOL for HMDB0061044 (Hydroxy Ritonavir)

3D SDF for HMDB0061044 (Hydroxy Ritonavir)

3D-SDF for HMDB0061044 (Hydroxy Ritonavir)

PDB for HMDB0061044 (Hydroxy Ritonavir)

3D PDB for HMDB0061044 (Hydroxy Ritonavir)

SMILES for HMDB0061044 (Hydroxy Ritonavir)

INCHI for HMDB0061044 (Hydroxy Ritonavir)

Structure for HMDB0061044 (Hydroxy Ritonavir)

3D Structure for HMDB0061044 (Hydroxy Ritonavir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra