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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:09:34 UTC

Update Date

2021-09-26 22:59:10 UTC

HMDB ID

HMDB0248715

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Atrimustine

Description

Atrimustine belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Based on a literature review very few articles have been published on Atrimustine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Atrimustine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Atrimustine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112104092D          

 50 55  0  0  0  0            999 V2000
   -5.6850   -3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981   -2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5531   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600   -3.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9121   -2.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6571   -2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8502   -1.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6307   -1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300   -2.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4010   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8858   -3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4581   -2.2311    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2019   -4.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7539   -3.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  END

HMDB0248715
     RDKit          3D
Atrimustine
 97102  0  0  0  0  0  0  0  0999 V2000
   -1.1849    2.2722    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    0.9103    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    1.0324   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764    1.7703   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711    1.1459    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160    0.7549    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5430    1.5629   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8092    1.2503   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4595    0.1148   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7038   -0.2421   -1.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8992    0.1341   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1975   -0.2676   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6133   -1.4006   -2.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7511   -1.0130   -2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6033   -0.2513   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3435    0.1185   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7986   -0.6871    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5745   -0.3910    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9553   -1.3073    1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -0.6033    2.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954   -0.0624    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    0.2852    1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -1.0454    2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -1.3779    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889    0.0179    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130    0.0027   -0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -0.0651   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -0.1142    0.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -0.0894   -1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -0.5118   -1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -1.7503   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -2.3709   -0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691   -2.4668   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251   -2.2863    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348   -0.9788    1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403   -0.5482    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6512    0.1648   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9304    0.4619   -0.9309 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224    1.3058   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0441    0.6653    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1208   -0.0344   -0.8192 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   10.2525    1.9583   -3.6783 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.2582    0.2901   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 31 78  1  0
 31 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 39 86  1  0
 40 87  1  0
 43 88  1  0
 43 89  1  0
 44 90  1  0
 44 91  1  0
 46 92  1  0
 46 93  1  0
 47 94  1  0
 47 95  1  0
 49 96  1  0
 50 97  1  0
M  END


  Mrv1652309112104092D          

 50 55  0  0  0  0            999 V2000
   -5.6850   -3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981   -2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5531   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600   -3.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9121   -2.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6571   -2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8502   -1.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6307   -1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300   -2.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155   -1.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -3.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003   -3.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -3.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -4.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437   -5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437   -5.9436    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7437   -3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581   -2.2311    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.2092   -1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0161   -1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2711   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7190   -3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9740   -3.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7810   -4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3330   -3.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0780   -2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1400   -3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3949   -4.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8429   -4.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2019   -4.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4568   -5.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2638   -5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8158   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5609   -4.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7539   -3.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248715

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=C3C=CC(OC(=O)C3=CC=CC=C3)=C4)C1CCC2OC(=O)COC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C41H47Cl2NO6/c1-41-21-20-34-33-17-15-32(49-40(47)29-7-3-2-4-8-29)26-30(33)12-16-35(34)36(41)18-19-37(41)50-39(46)27-48-38(45)9-5-6-28-10-13-31(14-11-28)44(24-22-42)25-23-43/h2-4,7-8,10-11,13-15,17,26,34-37H,5-6,9,12,16,18-25,27H2,1H3

> <INCHI_KEY>
IFJUINDAXYAPTO-UHFFFAOYSA-N

> <FORMULA>
C41H47Cl2NO6

> <MOLECULAR_WEIGHT>
720.73

> <EXACT_MASS>
719.2780436

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
79.73297211463843

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-({2-[(4-{4-[bis(2-chloroethyl)amino]phenyl}butanoyl)oxy]acetyl}oxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl benzoate

> <ALOGPS_LOGP>
7.81

> <JCHEM_LOGP>
9.936005533666666

> <ALOGPS_LOGS>
-7.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.7225653003676156

> <JCHEM_POLAR_SURFACE_AREA>
82.14000000000001

> <JCHEM_REFRACTIVITY>
196.77099999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-({2-[(4-{4-[bis(2-chloroethyl)amino]phenyl}butanoyl)oxy]acetyl}oxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248715
     RDKit          3D
Atrimustine
 97102  0  0  0  0  0  0  0  0999 V2000
   -1.1849    2.2722    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    0.9103    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    1.0324   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764    1.7703   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711    1.1459    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160    0.7549    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5430    1.5629   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8092    1.2503   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4595    0.1148   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7038   -0.2421   -1.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8992    0.1341   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7830    0.8274    0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1975   -0.2676   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3527   -1.0259   -2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6133   -1.4006   -2.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7511   -1.0130   -2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6033   -0.2513   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3435    0.1185   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7986   -0.6871    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5745   -0.3910    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9553   -1.3073    1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -0.6033    2.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954   -0.0624    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    0.2852    1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -1.0454    2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -1.3779    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889    0.0179    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130    0.0027   -0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -0.0651   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -0.1142    0.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -0.0894   -1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -0.5118   -1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -1.7503   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -2.3709   -0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691   -2.4668   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251   -2.2863    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348   -0.9788    1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403   -0.5482    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631   -1.0407    1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6442   -0.7039    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6512    0.1648   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9304    0.4619   -0.9309 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224    1.3058   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0441    0.6653    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1208   -0.0344   -0.8192 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3448   -0.0861   -2.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6111    0.9492   -3.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2525    1.9583   -3.6783 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4512    0.6459   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2582    0.2901   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    3.0990    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974    2.3893    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    2.3448    2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    0.0255   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280    1.5933   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328    1.7482   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165    2.8480    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773    1.8409    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805    2.4920   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2818    1.9114   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4890   -1.3486   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7377   -1.9994   -3.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7231   -1.3264   -2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5089    0.0548   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2434    0.7156    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3136   -1.5835    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7449   -1.7272    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695   -2.1155    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -1.2651    3.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417    0.2767    2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255   -0.8792    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980    0.9328    2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -1.8429    2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -0.8218    3.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -2.0886    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574   -1.6832    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    0.1146    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814    0.9546   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -0.7145   -2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478   -3.5664   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9359   -2.1870   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -2.5274    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748   -3.0694    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3488   -1.1074    2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665   -0.1783    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988   -1.7054    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6047   -1.0926    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2593    1.7962    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1724    2.1648   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7235   -0.0738    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5783    1.4524    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4403   -0.6559   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2050   -0.7657   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5253    1.5472   -3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9036    0.3710   -4.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3721    1.3107   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    0.6842   -0.4572 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 42 46  1  0
 46 47  1  0
 47 48  1  0
 41 49  1  0
 49 50  2  0
 24  2  1  0
 50 38  1  0
 27  2  1  0
 23  5  1  0
 20  6  1  0
 18 13  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  7 59  1  0
  8 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 31 78  1  0
 31 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 39 86  1  0
 40 87  1  0
 43 88  1  0
 43 89  1  0
 44 90  1  0
 44 91  1  0
 46 92  1  0
 46 93  1  0
 47 94  1  0
 47 95  1  0
 49 96  1  0
 50 97  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -10.612  -5.822   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.757  -4.791   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.232  -6.256   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.739  -6.576   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.769  -5.431   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.293  -3.967   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.787  -3.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.017  -2.313   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.511  -2.633   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.350  -4.165   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.016  -4.935   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.682  -4.165   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.682  -2.625   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.349  -4.935   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.015  -4.165   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.681  -4.935   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.681  -6.475   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.348  -4.165   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.014  -4.935   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.320  -4.165   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.653  -4.935   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.987  -4.165   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.321  -4.935   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.321  -6.475   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.987  -7.245   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.653  -6.475   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       5.655  -7.245   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.655  -8.785   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.988  -9.555   0.000  0.00  0.00           C+0
HETATM   30 Cl   UNK     0       6.988 -11.095   0.000  0.00  0.00          Cl+0
HETATM   31  C   UNK     0       6.988  -6.475   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.988  -4.935   0.000  0.00  0.00           C+0
HETATM   33 Cl   UNK     0       8.322  -4.165   0.000  0.00  0.00          Cl+0
HETATM   34  C   UNK     0     -15.324  -2.822   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.830  -3.143   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.306  -4.607   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -16.276  -5.752   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -16.751  -7.216   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -18.258  -7.536   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -19.288  -6.392   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -18.812  -4.927   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -20.795  -6.712   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -21.270  -8.177   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -20.240  -9.321   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -22.777  -8.497   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -23.253  -9.962   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -24.759 -10.282   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -25.790  -9.137   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -25.314  -7.673   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -23.807  -7.353   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7   34                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   27   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34    6   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36    5   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

COMPND    HMDB0248715
HETATM    1  C1  UNL     1      -1.185   2.272   1.396  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.658   0.910   0.919  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.393   1.032  -0.401  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.676   1.770  -0.196  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.571   1.146   0.814  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.916   0.755   0.301  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.543   1.563  -0.614  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.809   1.250  -1.140  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.460   0.115  -0.748  1.00  0.00           C  
HETATM   10  O1  UNL     1      -9.704  -0.242  -1.231  1.00  0.00           O  
HETATM   11  C10 UNL     1     -10.899   0.134  -0.592  1.00  0.00           C  
HETATM   12  O2  UNL     1     -10.783   0.827   0.451  1.00  0.00           O  
HETATM   13  C11 UNL     1     -12.198  -0.268  -1.121  1.00  0.00           C  
HETATM   14  C12 UNL     1     -12.353  -1.026  -2.251  1.00  0.00           C  
HETATM   15  C13 UNL     1     -13.613  -1.401  -2.719  1.00  0.00           C  
HETATM   16  C14 UNL     1     -14.751  -1.013  -2.048  1.00  0.00           C  
HETATM   17  C15 UNL     1     -14.603  -0.251  -0.913  1.00  0.00           C  
HETATM   18  C16 UNL     1     -13.344   0.118  -0.452  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.799  -0.687   0.183  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.575  -0.391   0.696  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.955  -1.307   1.689  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.853  -0.603   2.445  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.895  -0.062   1.400  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.566   0.285   1.955  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.897  -1.045   2.333  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.129  -1.378   1.048  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.489   0.018   0.836  1.00  0.00           C  
HETATM   28  O3  UNL     1       0.213   0.003  -0.395  1.00  0.00           O  
HETATM   29  C26 UNL     1       1.599  -0.065  -0.386  1.00  0.00           C  
HETATM   30  O4  UNL     1       2.162  -0.114   0.733  1.00  0.00           O  
HETATM   31  C27 UNL     1       2.449  -0.089  -1.600  1.00  0.00           C  
HETATM   32  O5  UNL     1       3.795  -0.512  -1.216  1.00  0.00           O  
HETATM   33  C28 UNL     1       3.929  -1.750  -0.611  1.00  0.00           C  
HETATM   34  O6  UNL     1       2.803  -2.371  -0.459  1.00  0.00           O  
HETATM   35  C29 UNL     1       5.069  -2.467  -0.127  1.00  0.00           C  
HETATM   36  C30 UNL     1       5.525  -2.286   1.243  1.00  0.00           C  
HETATM   37  C31 UNL     1       6.035  -0.979   1.709  1.00  0.00           C  
HETATM   38  C32 UNL     1       7.240  -0.548   0.963  1.00  0.00           C  
HETATM   39  C33 UNL     1       8.463  -1.041   1.394  1.00  0.00           C  
HETATM   40  C34 UNL     1       9.644  -0.704   0.780  1.00  0.00           C  
HETATM   41  C35 UNL     1       9.651   0.165  -0.324  1.00  0.00           C  
HETATM   42  N1  UNL     1      10.930   0.462  -0.931  1.00  0.00           N  
HETATM   43  C36 UNL     1      11.822   1.306  -0.199  1.00  0.00           C  
HETATM   44  C37 UNL     1      13.044   0.665   0.371  1.00  0.00           C  
HETATM   45 CL1  UNL     1      14.121  -0.034  -0.819  1.00  0.00          CL  
HETATM   46  C38 UNL     1      11.345  -0.086  -2.196  1.00  0.00           C  
HETATM   47  C39 UNL     1      11.611   0.949  -3.257  1.00  0.00           C  
HETATM   48 CL2  UNL     1      10.253   1.958  -3.678  1.00  0.00          CL  
HETATM   49  C40 UNL     1       8.451   0.646  -0.743  1.00  0.00           C  
HETATM   50  C41 UNL     1       7.258   0.290  -0.104  1.00  0.00           C  
HETATM   51  H1  UNL     1      -1.678   3.099   0.883  1.00  0.00           H  
HETATM   52  H2  UNL     1      -0.097   2.389   1.222  1.00  0.00           H  
HETATM   53  H3  UNL     1      -1.290   2.345   2.518  1.00  0.00           H  
HETATM   54  H4  UNL     1      -2.544   0.026  -0.789  1.00  0.00           H  
HETATM   55  H5  UNL     1      -1.728   1.593  -1.093  1.00  0.00           H  
HETATM   56  H6  UNL     1      -4.233   1.748  -1.184  1.00  0.00           H  
HETATM   57  H7  UNL     1      -3.517   2.848   0.039  1.00  0.00           H  
HETATM   58  H8  UNL     1      -4.777   1.841   1.673  1.00  0.00           H  
HETATM   59  H9  UNL     1      -6.081   2.492  -0.970  1.00  0.00           H  
HETATM   60  H10 UNL     1      -8.282   1.911  -1.865  1.00  0.00           H  
HETATM   61  H11 UNL     1     -11.489  -1.349  -2.802  1.00  0.00           H  
HETATM   62  H12 UNL     1     -13.738  -1.999  -3.609  1.00  0.00           H  
HETATM   63  H13 UNL     1     -15.723  -1.326  -2.444  1.00  0.00           H  
HETATM   64  H14 UNL     1     -15.509   0.055  -0.380  1.00  0.00           H  
HETATM   65  H15 UNL     1     -13.243   0.716   0.443  1.00  0.00           H  
HETATM   66  H16 UNL     1      -8.314  -1.584   0.489  1.00  0.00           H  
HETATM   67  H17 UNL     1      -6.745  -1.727   2.344  1.00  0.00           H  
HETATM   68  H18 UNL     1      -5.470  -2.115   1.081  1.00  0.00           H  
HETATM   69  H19 UNL     1      -4.375  -1.265   3.158  1.00  0.00           H  
HETATM   70  H20 UNL     1      -5.342   0.277   2.936  1.00  0.00           H  
HETATM   71  H21 UNL     1      -3.825  -0.879   0.623  1.00  0.00           H  
HETATM   72  H22 UNL     1      -2.698   0.933   2.844  1.00  0.00           H  
HETATM   73  H23 UNL     1      -2.607  -1.843   2.479  1.00  0.00           H  
HETATM   74  H24 UNL     1      -1.205  -0.822   3.157  1.00  0.00           H  
HETATM   75  H25 UNL     1      -0.342  -2.089   1.254  1.00  0.00           H  
HETATM   76  H26 UNL     1      -1.757  -1.683   0.228  1.00  0.00           H  
HETATM   77  H27 UNL     1       0.170   0.115   1.711  1.00  0.00           H  
HETATM   78  H28 UNL     1       2.581   0.955  -1.944  1.00  0.00           H  
HETATM   79  H29 UNL     1       2.046  -0.714  -2.393  1.00  0.00           H  
HETATM   80  H30 UNL     1       4.948  -3.566  -0.374  1.00  0.00           H  
HETATM   81  H31 UNL     1       5.936  -2.187  -0.812  1.00  0.00           H  
HETATM   82  H32 UNL     1       4.647  -2.527   1.928  1.00  0.00           H  
HETATM   83  H33 UNL     1       6.275  -3.069   1.550  1.00  0.00           H  
HETATM   84  H34 UNL     1       6.349  -1.107   2.775  1.00  0.00           H  
HETATM   85  H35 UNL     1       5.266  -0.178   1.768  1.00  0.00           H  
HETATM   86  H36 UNL     1       8.499  -1.705   2.234  1.00  0.00           H  
HETATM   87  H37 UNL     1      10.605  -1.093   1.113  1.00  0.00           H  
HETATM   88  H38 UNL     1      11.259   1.796   0.644  1.00  0.00           H  
HETATM   89  H39 UNL     1      12.172   2.165  -0.827  1.00  0.00           H  
HETATM   90  H40 UNL     1      12.723  -0.074   1.152  1.00  0.00           H  
HETATM   91  H41 UNL     1      13.578   1.452   0.974  1.00  0.00           H  
HETATM   92  H42 UNL     1      10.440  -0.656  -2.578  1.00  0.00           H  
HETATM   93  H43 UNL     1      12.205  -0.766  -2.126  1.00  0.00           H  
HETATM   94  H44 UNL     1      12.525   1.547  -3.005  1.00  0.00           H  
HETATM   95  H45 UNL     1      11.904   0.371  -4.183  1.00  0.00           H  
HETATM   96  H46 UNL     1       8.372   1.311  -1.567  1.00  0.00           H  
HETATM   97  H47 UNL     1       6.309   0.684  -0.457  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   24   27
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   23   58
CONECT    6    7    7   20
CONECT    7    8   59
CONECT    8    9    9   60
CONECT    9   10   19
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   18
CONECT   14   15   61
CONECT   15   16   16   62
CONECT   16   17   63
CONECT   17   18   18   64
CONECT   18   65
CONECT   19   20   20   66
CONECT   20   21
CONECT   21   22   67   68
CONECT   22   23   69   70
CONECT   23   24   71
CONECT   24   25   72
CONECT   25   26   73   74
CONECT   26   27   75   76
CONECT   27   28   77
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   78   79
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   80   81
CONECT   36   37   82   83
CONECT   37   38   84   85
CONECT   38   39   39   50
CONECT   39   40   86
CONECT   40   41   41   87
CONECT   41   42   49
CONECT   42   43   46
CONECT   43   44   88   89
CONECT   44   45   90   91
CONECT   46   47   92   93
CONECT   47   48   94   95
CONECT   49   50   50   96
CONECT   50   97
END

HMDB0248715
     RDKit          3D
Atrimustine
 97102  0  0  0  0  0  0  0  0999 V2000
   -1.1849    2.2722    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    0.9103    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    1.0324   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764    1.7703   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711    1.1459    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160    0.7549    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5430    1.5629   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8092    1.2503   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4595    0.1148   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7038   -0.2421   -1.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8992    0.1341   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7830    0.8274    0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1975   -0.2676   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3527   -1.0259   -2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6133   -1.4006   -2.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7511   -1.0130   -2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6033   -0.2513   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3435    0.1185   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7986   -0.6871    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5745   -0.3910    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9553   -1.3073    1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -0.6033    2.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954   -0.0624    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    0.2852    1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -1.0454    2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -1.3779    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889    0.0179    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130    0.0027   -0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -0.0651   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -0.1142    0.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -0.0894   -1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -0.5118   -1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -1.7503   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -2.3709   -0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691   -2.4668   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251   -2.2863    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348   -0.9788    1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403   -0.5482    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631   -1.0407    1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6442   -0.7039    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6512    0.1648   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9304    0.4619   -0.9309 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224    1.3058   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0441    0.6653    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1208   -0.0344   -0.8192 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3448   -0.0861   -2.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6111    0.9492   -3.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2525    1.9583   -3.6783 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4512    0.6459   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2582    0.2901   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    3.0990    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974    2.3893    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    2.3448    2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    0.0255   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280    1.5933   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328    1.7482   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165    2.8480    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773    1.8409    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805    2.4920   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2818    1.9114   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4890   -1.3486   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7377   -1.9994   -3.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7231   -1.3264   -2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5089    0.0548   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2434    0.7156    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3136   -1.5835    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7449   -1.7272    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695   -2.1155    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -1.2651    3.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417    0.2767    2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255   -0.8792    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980    0.9328    2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -1.8429    2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -0.8218    3.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -2.0886    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574   -1.6832    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    0.1146    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814    0.9546   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -0.7145   -2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478   -3.5664   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9359   -2.1870   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -2.5274    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748   -3.0694    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3488   -1.1074    2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665   -0.1783    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988   -1.7054    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6047   -1.0926    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2593    1.7962    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1724    2.1648   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7235   -0.0738    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5783    1.4524    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4403   -0.6559   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2050   -0.7657   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5253    1.5472   -3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9036    0.3710   -4.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3721    1.3107   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    0.6842   -0.4572 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 42 46  1  0
 46 47  1  0
 47 48  1  0
 41 49  1  0
 49 50  2  0
 24  2  1  0
 50 38  1  0
 27  2  1  0
 23  5  1  0
 20  6  1  0
 18 13  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  7 59  1  0
  8 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 31 78  1  0
 31 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 39 86  1  0
 40 87  1  0
 43 88  1  0
 43 89  1  0
 44 90  1  0
 44 91  1  0
 46 92  1  0
 46 93  1  0
 47 94  1  0
 47 95  1  0
 49 96  1  0
 50 97  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₁H₄₇Cl₂NO₆

Average Molecular Weight

720.73

Monoisotopic Molecular Weight

719.2780436

IUPAC Name

14-({2-[(4-{4-[bis(2-chloroethyl)amino]phenyl}butanoyl)oxy]acetyl}oxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl benzoate

Traditional Name

14-({2-[(4-{4-[bis(2-chloroethyl)amino]phenyl}butanoyl)oxy]acetyl}oxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl benzoate

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=C3C=CC(OC(=O)C3=CC=CC=C3)=C4)C1CCC2OC(=O)COC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl

InChI Identifier

InChI=1S/C41H47Cl2NO6/c1-41-21-20-34-33-17-15-32(49-40(47)29-7-3-2-4-8-29)26-30(33)12-16-35(34)36(41)18-19-37(41)50-39(46)27-48-38(45)9-5-6-28-10-13-31(14-11-28)44(24-22-42)25-23-43/h2-4,7-8,10-11,13-15,17,26,34-37H,5-6,9,12,16,18-25,27H2,1H3

InChI Key

IFJUINDAXYAPTO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Estrane-skeleton
Phenanthrene
Benzoate ester
Phenol ester
Tetralin
Benzoic acid or derivatives
Benzoyl
Nitrogen mustard
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Alkyl halide
Organohalogen compound
Hydrocarbon derivative
Carbonyl group
Alkyl chloride
Organic oxygen compound
Organic nitrogen compound
Organochloride
Amine
Organonitrogen compound
Organooxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.81	ALOGPS
logP	9.94	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Basic)	1.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	82.14 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	196.77 m³·mol⁻¹	ChemAxon
Polarizability	79.73 Å³	ChemAxon
Number of Rings	6	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-2H]-	298.849	30932474
DeepCCS	[M+Na]+	273.036	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Atrimustine	CC12CCC3C(CCC4=C3C=CC(OC(=O)C3=CC=CC=C3)=C4)C1CCC2OC(=O)COC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl	6389.4	Standard polar	33892256
Atrimustine	CC12CCC3C(CCC4=C3C=CC(OC(=O)C3=CC=CC=C3)=C4)C1CCC2OC(=O)COC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl	5291.0	Standard non polar	33892256
Atrimustine	CC12CCC3C(CCC4=C3C=CC(OC(=O)C3=CC=CC=C3)=C4)C1CCC2OC(=O)COC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl	5548.8	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrimustine 10V, Negative-QTOF	splash10-00lr-9001001500-b8bfd5ffbe20529bcabc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrimustine 20V, Negative-QTOF	splash10-001i-9011001000-3c51478b9d69b9cad668	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrimustine 40V, Negative-QTOF	splash10-001i-9010010100-0d5d5696aa995522c815	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrimustine 10V, Positive-QTOF	splash10-0ab9-0209000600-9c0df4b92894d93a146e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrimustine 20V, Positive-QTOF	splash10-0a4i-0249000300-3af395cfa0edb880d0b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrimustine 40V, Positive-QTOF	splash10-052o-1394000000-2e3fc0ce4ea8efd8e6ab	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7986242

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Atrimustine

METLIN ID

Not Available

PubChem Compound

9810486

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Atrimustine (HMDB0248715)

MOL for HMDB0248715 (Atrimustine)

3D MOL for HMDB0248715 (Atrimustine)

3D SDF for HMDB0248715 (Atrimustine)

3D-SDF for HMDB0248715 (Atrimustine)

PDB for HMDB0248715 (Atrimustine)

3D PDB for HMDB0248715 (Atrimustine)

SMILES for HMDB0248715 (Atrimustine)

INCHI for HMDB0248715 (Atrimustine)

Structure for HMDB0248715 (Atrimustine)

3D Structure for HMDB0248715 (Atrimustine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra