MiMeDB: Showing metabocard for Itraconazole (MMDBc0053390)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:22:57 UTC

Update Date

2024-10-09 22:58:00 UTC

Metabolite ID

MMDBc0053390

Metabolite Identification

Common Name

Itraconazole

Description

Itraconazole, also known as itrizole or sporanox, belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Itraconazole is a drug which is used for the treatment of the following fungal infections in immunocompromised and non-immunocompromised patients: pulmonary and extrapulmonary blastomycosis, histoplasmosis, aspergillosis, and onychomycosis. Itraconazole is a strong basic compound (based on its pKa). Itraconazole is a potentially toxic compound.

Structure

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

1167
  Mrv0541 02231215172D          

 49 55  0  0  1  0            999 V2000
    2.8383   -1.7653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -4.2403    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0923   -0.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -0.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034    0.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8172    2.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4420    1.9261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0113    2.4359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -0.6432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1498    3.4558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.1773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4847    3.4558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2298    4.2403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -0.9403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3473   -0.1557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6798    0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6135    2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0551    1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3981    2.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8397    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6573    1.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7959    2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -2.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -2.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4090    2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0625   -0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2694    3.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -3.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8172    2.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8824    3.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4047    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4409    2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6671    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 43  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 24  1  0  0  0  0
  5 31  1  0  0  0  0
  6 44  2  0  0  0  0
  7 18  1  0  0  0  0
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  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
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 39 43  2  0  0  0  0
 40 43  1  0  0  0  0
 42 45  1  0  0  0  0
 42 48  1  0  0  0  0
 45 49  1  0  0  0  0
M  END

HMDB0015298
     RDKit          3D
Itraconazole
 87 93  0  0  0  0  0  0  0  0999 V2000
   12.6557   -0.4448   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4809    0.9523    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3717    1.6228   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1264    3.0333   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1358    0.8599   -0.6130 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0249   -0.4779   -0.6219 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335   -0.8389   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9907    0.2907   -0.4767 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713    0.2977   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138    0.1824   -1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367    0.1929   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    0.3208   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469    0.3148    0.1248 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    0.8958    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.0326    1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -0.9373    0.9623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -1.2573    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912   -1.0754    2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.3485    2.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -1.8266    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932   -2.0720    1.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892   -2.4976    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6696   -1.5404   -0.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.7158   -0.9637   -1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4422   -0.3550    1.5360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8294   -0.6405    2.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2913    4.1669   -4.4579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.2000    2.5825   -3.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6050    1.6344   -2.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3021    1.1839   -2.3523 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0916   -0.3361    0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5099   -0.3265   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    0.4371    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8677    1.3011   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5055    2.5046   -0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3144   -0.5084   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2014    0.5342    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626    0.5178    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 47 87  1  0
M  END

1167
  Mrv0541 02231215172D          

 49 55  0  0  1  0            999 V2000
    2.8383   -1.7653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -4.2403    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0923   -0.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -0.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034    0.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8172    2.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4420    1.9261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0113    2.4359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -0.6432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1498    3.4558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.1773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4847    3.4558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2298    4.2403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -0.9403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3473   -0.1557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6798    0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6135    2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0551    1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3981    2.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8397    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573    1.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7959    2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -2.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -2.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0443    2.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881    1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4090    2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9674    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7011    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3651    3.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1936    2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7521    3.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2694    3.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -3.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8172    2.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8824    3.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4047    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4409    2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6671    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 43  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 24  1  0  0  0  0
  5 31  1  0  0  0  0
  6 44  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 41  1  0  0  0  0
 10 36  1  0  0  0  0
 10 44  1  0  0  0  0
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 11 46  2  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 44  1  0  0  0  0
 13 41  2  0  0  0  0
 13 46  1  0  0  0  0
 14 47  2  0  0  0  0
 15 22  1  6  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  6  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 25 29  2  0  0  0  0
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 26 32  2  0  0  0  0
 26 33  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  2  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  2  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 39 43  2  0  0  0  0
 40 43  1  0  0  0  0
 42 45  1  0  0  0  0
 42 48  1  0  0  0  0
 45 49  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0053390

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1

> <INCHI_KEY>
VHVPQPYKVGDNFY-ZPGVKDDISA-N

> <FORMULA>
C35H38Cl2N8O4

> <MOLECULAR_WEIGHT>
705.633

> <EXACT_MASS>
704.239307158

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
74.69824682545351

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
7.311371119666667

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.9185762016978543

> <JCHEM_POLAR_SURFACE_AREA>
100.79

> <JCHEM_REFRACTIVITY>
200.3999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
itraconazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015298
     RDKit          3D
Itraconazole
 87 93  0  0  0  0  0  0  0  0999 V2000
   12.6557   -0.4448   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4809    0.9523    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3717    1.6228   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1264    3.0333   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1358    0.8599   -0.6130 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0249   -0.4779   -0.6219 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335   -0.8389   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9907    0.2907   -0.4767 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713    0.2977   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138    0.1824   -1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367    0.1929   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    0.3208   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469    0.3148    0.1248 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    0.8958    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.0326    1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -0.9373    0.9623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -1.2573    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912   -1.0754    2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.3485    2.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -1.8266    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932   -2.0720    1.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892   -2.4976    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6696   -1.5404   -0.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9594   -2.0829   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7158   -0.9637   -1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1679    0.1236   -0.4103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1558    0.7058    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4422   -0.3550    1.5360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8294   -0.6405    2.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4308   -1.7156    3.2709 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4220   -2.0790    2.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4142   -1.2509    1.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7024    1.1071   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3847    1.5235   -1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9847    2.4531   -2.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8876    2.9863   -3.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2913    4.1669   -4.4579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.2000    2.5825   -3.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6050    1.6344   -2.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3021    1.1839   -2.3523 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0916   -0.3361    0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -2.0124    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -1.7251    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -1.5146   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -0.3265   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    0.4371    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    0.4247    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677    1.3011   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5055    2.5046   -0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3144   -0.5084   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1396   -1.1599    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7519   -0.6848   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4096    1.5156   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2578    0.9197    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7138    1.6646   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4687    2.9920    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1006    3.5364    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224    3.6134   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3250   -1.8390   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645    0.0803   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    0.1028   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    1.8262    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934    1.2661    2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -0.5615    2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    0.6258    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -0.7164    3.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213   -1.2168    3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2352   -2.7832    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9742   -3.4646    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9158   -1.3822   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5008   -2.7142   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7436   -2.6561   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0880    1.0306    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7387    1.5842    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9884   -0.1149    3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0925   -2.8962    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6994    1.0834   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507    2.7616   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8971    3.0118   -3.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672   -2.3970   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -1.8770   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -2.0413    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -2.1553   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    0.4043   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879   -0.6484   -1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    0.5342    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626    0.5178    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
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  6  7  2  0
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  9 10  2  0
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 41 23  1  0
 32 28  1  0
 39 33  1  0
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 47 87  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1167                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       5.298  -3.295   0.000  0.00  0.00          Cl+0
HETATM    2 Cl   UNK     0       7.965  -7.915   0.000  0.00  0.00          Cl+0
HETATM    3  O   UNK     0       9.506  -1.755   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.490  -0.291   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.766   1.692   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      27.659   4.005   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      17.625   3.595   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      20.554   4.547   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       5.356  -1.201   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      26.413   6.451   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       5.517   0.331   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      28.905   6.451   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       3.080  -0.187   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      28.429   7.915   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.965  -1.755   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.982  -0.291   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.736   0.615   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.945   5.102   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.770   2.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.410   5.578   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.234   3.041   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.501  -2.231   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.965  -3.295   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.446   0.185   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.160   3.119   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.019   5.023   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.632  -4.065   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.299  -4.065   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.840   1.613   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.016   4.150   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.231   2.168   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.163   3.993   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.339   6.529   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.375   1.137   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.551   3.674   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.948   5.975   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.628   4.468   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.804   7.005   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.632  -5.605   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.299  -5.605   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.850  -1.521   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.370   5.975   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.965  -6.375   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      27.659   5.545   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      31.514   7.005   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.111   0.957   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.889   7.915   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.690   4.468   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.979   6.529   0.000  0.00  0.00           C+0
CONECT    1   27                                                            
CONECT    2   43                                                            
CONECT    3   15   16                                                       
CONECT    4   15   17                                                       
CONECT    5   24   31                                                       
CONECT    6   44                                                            
CONECT    7   18   19   25                                                  
CONECT    8   20   21   26                                                  
CONECT    9   11   22   41                                                  
CONECT   10   36   44   47                                                  
CONECT   11    9   46                                                       
CONECT   12   14   42   44                                                  
CONECT   13   41   46                                                       
CONECT   14   12   47                                                       
CONECT   15    3    4   22   23                                             
CONECT   16    3   17   24                                                  
CONECT   17    4   16                                                       
CONECT   18    7   20                                                       
CONECT   19    7   21                                                       
CONECT   20    8   18                                                       
CONECT   21    8   19                                                       
CONECT   22    9   15                                                       
CONECT   23   15   27   28                                                  
CONECT   24    5   16                                                       
CONECT   25    7   29   30                                                  
CONECT   26    8   32   33                                                  
CONECT   27    1   23   39                                                  
CONECT   28   23   40                                                       
CONECT   29   25   34                                                       
CONECT   30   25   35                                                       
CONECT   31    5   34   35                                                  
CONECT   32   26   37                                                       
CONECT   33   26   38                                                       
CONECT   34   29   31                                                       
CONECT   35   30   31                                                       
CONECT   36   10   37   38                                                  
CONECT   37   32   36                                                       
CONECT   38   33   36                                                       
CONECT   39   27   43                                                       
CONECT   40   28   43                                                       
CONECT   41    9   13                                                       
CONECT   42   12   45   48                                                  
CONECT   43    2   39   40                                                  
CONECT   44    6   10   12                                                  
CONECT   45   42   49                                                       
CONECT   46   11   13                                                       
CONECT   47   10   14                                                       
CONECT   48   42                                                            
CONECT   49   45                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

COMPND    HMDB0015298
HETATM    1  C1  UNL     1      12.656  -0.445  -0.451  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.481   0.952   0.097  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.372   1.623  -0.686  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.126   3.033  -0.201  1.00  0.00           C  
HETATM    5  N1  UNL     1      10.136   0.860  -0.613  1.00  0.00           N  
HETATM    6  N2  UNL     1      10.025  -0.478  -0.622  1.00  0.00           N  
HETATM    7  C5  UNL     1       8.734  -0.839  -0.540  1.00  0.00           C  
HETATM    8  N3  UNL     1       7.991   0.291  -0.477  1.00  0.00           N  
HETATM    9  C6  UNL     1       6.571   0.298  -0.378  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.714   0.182  -1.448  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.337   0.193  -1.297  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.750   0.321  -0.051  1.00  0.00           C  
HETATM   13  N4  UNL     1       2.347   0.315   0.125  1.00  0.00           N  
HETATM   14  C10 UNL     1       1.701   0.896   1.252  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.709  -0.033   1.916  1.00  0.00           C  
HETATM   16  N5  UNL     1       0.096  -0.937   0.962  1.00  0.00           N  
HETATM   17  C12 UNL     1      -1.284  -1.257   1.105  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.891  -1.075   2.339  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.200  -1.348   2.508  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.991  -1.827   1.438  1.00  0.00           C  
HETATM   21  O1  UNL     1      -5.293  -2.072   1.716  1.00  0.00           O  
HETATM   22  C16 UNL     1      -6.289  -2.498   0.895  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.670  -1.540  -0.206  1.00  0.00           C  
HETATM   24  C18 UNL     1      -7.959  -2.083  -0.810  1.00  0.00           C  
HETATM   25  O2  UNL     1      -8.716  -0.964  -1.027  1.00  0.00           O  
HETATM   26  C19 UNL     1      -8.168   0.124  -0.410  1.00  0.00           C  
HETATM   27  C20 UNL     1      -9.156   0.706   0.569  1.00  0.00           C  
HETATM   28  N6  UNL     1      -9.442  -0.355   1.536  1.00  0.00           N  
HETATM   29  C21 UNL     1      -8.829  -0.641   2.689  1.00  0.00           C  
HETATM   30  N7  UNL     1      -9.431  -1.716   3.271  1.00  0.00           N  
HETATM   31  C22 UNL     1     -10.422  -2.079   2.449  1.00  0.00           C  
HETATM   32  N8  UNL     1     -10.414  -1.251   1.413  1.00  0.00           N  
HETATM   33  C23 UNL     1      -7.702   1.107  -1.415  1.00  0.00           C  
HETATM   34  C24 UNL     1      -6.385   1.524  -1.477  1.00  0.00           C  
HETATM   35  C25 UNL     1      -5.985   2.453  -2.412  1.00  0.00           C  
HETATM   36  C26 UNL     1      -6.888   2.986  -3.302  1.00  0.00           C  
HETATM   37 CL1  UNL     1      -6.291   4.167  -4.458  1.00  0.00          CL  
HETATM   38  C27 UNL     1      -8.200   2.583  -3.252  1.00  0.00           C  
HETATM   39  C28 UNL     1      -8.605   1.634  -2.299  1.00  0.00           C  
HETATM   40 CL2  UNL     1     -10.302   1.184  -2.352  1.00  0.00          CL  
HETATM   41  O3  UNL     1      -7.092  -0.336   0.367  1.00  0.00           O  
HETATM   42  C29 UNL     1      -3.406  -2.012   0.215  1.00  0.00           C  
HETATM   43  C30 UNL     1      -2.059  -1.725   0.062  1.00  0.00           C  
HETATM   44  C31 UNL     1       0.887  -1.515  -0.101  1.00  0.00           C  
HETATM   45  C32 UNL     1       1.510  -0.326  -0.860  1.00  0.00           C  
HETATM   46  C33 UNL     1       4.620   0.437   1.033  1.00  0.00           C  
HETATM   47  C34 UNL     1       5.985   0.425   0.862  1.00  0.00           C  
HETATM   48  C35 UNL     1       8.868   1.301  -0.523  1.00  0.00           C  
HETATM   49  O4  UNL     1       8.506   2.505  -0.484  1.00  0.00           O  
HETATM   50  H1  UNL     1      12.314  -0.508  -1.495  1.00  0.00           H  
HETATM   51  H2  UNL     1      12.140  -1.160   0.224  1.00  0.00           H  
HETATM   52  H3  UNL     1      13.752  -0.685  -0.465  1.00  0.00           H  
HETATM   53  H4  UNL     1      13.410   1.516  -0.129  1.00  0.00           H  
HETATM   54  H5  UNL     1      12.258   0.920   1.184  1.00  0.00           H  
HETATM   55  H6  UNL     1      11.714   1.665  -1.740  1.00  0.00           H  
HETATM   56  H7  UNL     1      10.469   2.992   0.674  1.00  0.00           H  
HETATM   57  H8  UNL     1      12.101   3.536   0.052  1.00  0.00           H  
HETATM   58  H9  UNL     1      10.722   3.613  -1.052  1.00  0.00           H  
HETATM   59  H10 UNL     1       8.325  -1.839  -0.525  1.00  0.00           H  
HETATM   60  H11 UNL     1       6.164   0.080  -2.449  1.00  0.00           H  
HETATM   61  H12 UNL     1       3.733   0.103  -2.200  1.00  0.00           H  
HETATM   62  H13 UNL     1       1.174   1.826   0.874  1.00  0.00           H  
HETATM   63  H14 UNL     1       2.393   1.266   2.017  1.00  0.00           H  
HETATM   64  H15 UNL     1       1.151  -0.562   2.781  1.00  0.00           H  
HETATM   65  H16 UNL     1      -0.092   0.626   2.314  1.00  0.00           H  
HETATM   66  H17 UNL     1      -1.296  -0.716   3.163  1.00  0.00           H  
HETATM   67  H18 UNL     1      -3.721  -1.217   3.476  1.00  0.00           H  
HETATM   68  H19 UNL     1      -7.235  -2.783   1.446  1.00  0.00           H  
HETATM   69  H20 UNL     1      -5.974  -3.465   0.415  1.00  0.00           H  
HETATM   70  H21 UNL     1      -5.916  -1.382  -0.963  1.00  0.00           H  
HETATM   71  H22 UNL     1      -8.501  -2.714  -0.058  1.00  0.00           H  
HETATM   72  H23 UNL     1      -7.744  -2.656  -1.709  1.00  0.00           H  
HETATM   73  H24 UNL     1     -10.088   1.031   0.117  1.00  0.00           H  
HETATM   74  H25 UNL     1      -8.739   1.584   1.109  1.00  0.00           H  
HETATM   75  H26 UNL     1      -7.988  -0.115   3.110  1.00  0.00           H  
HETATM   76  H27 UNL     1     -11.092  -2.896   2.615  1.00  0.00           H  
HETATM   77  H28 UNL     1      -5.699   1.083  -0.761  1.00  0.00           H  
HETATM   78  H29 UNL     1      -4.951   2.762  -2.441  1.00  0.00           H  
HETATM   79  H30 UNL     1      -8.897   3.012  -3.958  1.00  0.00           H  
HETATM   80  H31 UNL     1      -3.967  -2.397  -0.620  1.00  0.00           H  
HETATM   81  H32 UNL     1      -1.618  -1.877  -0.931  1.00  0.00           H  
HETATM   82  H33 UNL     1       1.791  -2.041   0.334  1.00  0.00           H  
HETATM   83  H34 UNL     1       0.332  -2.155  -0.773  1.00  0.00           H  
HETATM   84  H35 UNL     1       0.676   0.404  -1.061  1.00  0.00           H  
HETATM   85  H36 UNL     1       1.988  -0.648  -1.772  1.00  0.00           H  
HETATM   86  H37 UNL     1       4.201   0.534   2.038  1.00  0.00           H  
HETATM   87  H38 UNL     1       6.663   0.518   1.727  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4    5   55
CONECT    4   56   57   58
CONECT    5    6   48
CONECT    6    7    7
CONECT    7    8   59
CONECT    8    9   48
CONECT    9   10   10   47
CONECT   10   11   60
CONECT   11   12   12   61
CONECT   12   13   46
CONECT   13   14   45
CONECT   14   15   62   63
CONECT   15   16   64   65
CONECT   16   17   44
CONECT   17   18   18   43
CONECT   18   19   66
CONECT   19   20   20   67
CONECT   20   21   42
CONECT   21   22
CONECT   22   23   68   69
CONECT   23   24   41   70
CONECT   24   25   71   72
CONECT   25   26
CONECT   26   27   33   41
CONECT   27   28   73   74
CONECT   28   29   32
CONECT   29   30   30   75
CONECT   30   31
CONECT   31   32   32   76
CONECT   33   34   34   39
CONECT   34   35   77
CONECT   35   36   36   78
CONECT   36   37   38
CONECT   38   39   39   79
CONECT   39   40
CONECT   42   43   43   80
CONECT   43   81
CONECT   44   45   82   83
CONECT   45   84   85
CONECT   46   47   47   86
CONECT   47   87
CONECT   48   49   49
END

HMDB0015298
     RDKit          3D
Itraconazole
 87 93  0  0  0  0  0  0  0  0999 V2000
   12.6557   -0.4448   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4809    0.9523    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3717    1.6228   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1264    3.0333   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1358    0.8599   -0.6130 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0249   -0.4779   -0.6219 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335   -0.8389   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9907    0.2907   -0.4767 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713    0.2977   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138    0.1824   -1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367    0.1929   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    0.3208   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469    0.3148    0.1248 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    0.8958    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.0326    1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -0.9373    0.9623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -1.2573    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912   -1.0754    2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.3485    2.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -1.8266    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932   -2.0720    1.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892   -2.4976    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6696   -1.5404   -0.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9594   -2.0829   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7158   -0.9637   -1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1679    0.1236   -0.4103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1558    0.7058    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4422   -0.3550    1.5360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8294   -0.6405    2.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4308   -1.7156    3.2709 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4220   -2.0790    2.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4142   -1.2509    1.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7024    1.1071   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3847    1.5235   -1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9847    2.4531   -2.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6626    0.5178    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
Itrizole	ChEBI
Oriconazole	ChEBI
Sporanox	ChEBI
ITC	HMDB
ITCZ	HMDB
ITZ	HMDB
Orungal	HMDB
Itraconazole janssen brand	HMDB
Janssen brand OF itraconazole	HMDB
Janssen cilag brand OF itraconazole	HMDB
Janssen-cilag brand OF itraconazole	HMDB

Molecular Formula

C₃₅H₃₈Cl₂N₈O₄

Average Mass

705.633

Monoisotopic Mass

704.239307158

IUPAC Name

1-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

Traditional Name

itraconazole

CAS Registry Number

Not Available

SMILES

CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1

InChI Identifier

InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1

InChI Key

VHVPQPYKVGDNFY-ZPGVKDDISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Phenyltriazole
Phenyl-1,2,4-triazole
Aminophenyl ether
Phenol ether
Phenoxy compound
Tertiary aliphatic/aromatic amine
1,3-dichlorobenzene
Dialkylarylamine
Aniline or substituted anilines
Halobenzene
Alkyl aryl ether
Ketal
Chlorobenzene
Aryl halide
Benzenoid
Monocyclic benzene moiety
Aryl chloride
Azole
1,2,4-triazole
Triazole
Meta-dioxolane
Heteroaromatic compound
Tertiary amine
Ether
Azacycle
Oxacycle
Acetal
Organochloride
Organohalogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

N-arylpiperazine (CHEBI:6076 )
triazole antifungal drug (CHEBI:6076 )
conazole antifungal drug (CHEBI:6076 )
dioxolane (CHEBI:6076 )
dichlorobenzene (CHEBI:6076 )
triazoles (CHEBI:6076 )
cyclic ketal (CHEBI:6076 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0096 g/L	ALOGPS
logP	5.48	ALOGPS
logP	7.31	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	3.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	100.79 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	200.4 m³·mol⁻¹	ChemAxon
Polarizability	74.7 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-6214197000-1ee5b13e7088e9cfe8f4	2017-11-06	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0lz0-0594300000-f8fca354ab686af07f2d	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0lz0-0594300000-f8fca354ab686af07f2d	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0udi-0329000000-18fc35342fd0b509b439	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-0112100900-c45b863fbc00a8c449b4	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-2014019700-85126d2b5b6964cb167d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-4911034000-399215ad81f2268c5d61	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9132010000-ae7c2d5fe82a8f94b236	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9013020100-071002be4024d571dbb9	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9011000000-14b98a8a8e8671d57c64	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-7094010000-5df5528d83df0744427a	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1000002900-92f9c0efb49798e3bcf6	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ufr-2020019400-0234895cdc4dcdafd7ad	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uyl-5284109100-cbdacae0a2b5183f54c6	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000001900-c0509f1b5423bc42d985	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000037900-6204ee9c5fe37a35c4f4	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9040343100-71b0ddcafedcd83a768c	2021-10-11	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191935	Lanosterol 14-alpha demethylase	Unknown	Q16850	Homo sapiens
MMDBp0192630	Cytochrome P450 3A4	Unknown	P08684	Homo sapiens
MMDBp0193099	Cytochrome P450 2E1	Unknown	P05181	Homo sapiens
MMDBp0193103	Cytochrome P450 2D6	Unknown	P10635	Homo sapiens
MMDBp0193108	Cytochrome P450 2B6	Unknown	P20813	Homo sapiens
MMDBp0193109	Cytochrome P450 3A5	Unknown	P20815	Homo sapiens
MMDBp0193110	Cytochrome P450 1A1	Unknown	P04798	Homo sapiens
MMDBp0193112	Cytochrome P450 3A7	Unknown	P24462	Homo sapiens
MMDBp0193419	Multidrug resistance protein 1	Transporter	P08183	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	5
Eukaryota/Fungi	Basidiomycota	2

Exposure Sources

Source Type	Activity	Data Source	Reference
Not Available	Neurotoxicity	U.S. Environmental Protection Agency	CompTox
Not Available	Antifungal	U.S. Environmental Protection Agency	CompTox
Drugs	Not Available	U.S. Environmental Protection Agency	CompTox
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0015298

DrugBank ID

DB01167

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

49927

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Itraconazole

METLIN ID

Not Available

PubChem Compound

55283

PDB ID

Not Available

ChEBI ID

6076

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Itraconazole (MMDBc0053390)

MOL for #<Metabolite:0x00007fdb509b6620>

3D MOL for #<Metabolite:0x00007fdb509b6620>

3D SDF for #<Metabolite:0x00007fdb509b6620>

3D-SDF for #<Metabolite:0x00007fdb509b6620>

PDB for #<Metabolite:0x00007fdb509b6620>

3D PDB for #<Metabolite:0x00007fdb509b6620>

SMILES for #<Metabolite:0x00007fdb509b6620>

INCHI for #<Metabolite:0x00007fdb509b6620>

Structure for #<Metabolite:0x00007fdb509b6620>

3D Structure for #<Metabolite:0x00007fdb509b6620>