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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2018-06-07 00:54:49 UTC

Update Date

2022-03-07 03:18:15 UTC

HMDB ID

HMDB0240286

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cisatracurium

Description

Cisatracurium, also known as nimbex, belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Cisatracurium is a drug. Based on a literature review a significant number of articles have been published on Cisatracurium.

Structure

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

  Mrv1652306071803322D          

 67 72  0  0  1  0            999 V2000
    7.5176  -13.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2326  -14.0831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5229  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082  -14.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9522  -13.6765    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    8.2326  -14.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082  -12.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2428  -12.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882  -13.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9577  -12.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6671  -13.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9473  -15.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 13 18  1  0  0  0  0
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 21 27  1  0  0  0  0
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 29 32  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 22 26  1  0  0  0  0
 47 48  1  0  0  0  0
 52 55  1  0  0  0  0
 58 61  1  0  0  0  0
  5 67  1  1  0  0  0
M  CHG  2   5   1  41   1
M  END

HMDB0240286
     RDKit          3D
Cisatracurium
139144  0  0  0  0  0  0  0  0999 V2000
  -12.7338    4.2966   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1035    3.2275    0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8133    2.8112    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9919    3.4404   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6827    3.0209   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1984    1.9542   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946    1.4659   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281    0.4186   -1.2473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6971   -0.7120   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0158   -0.7899   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7765   -1.8601   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0932   -1.9628   -1.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7050   -3.1871    3.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
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 67138  1  0
 67139  1  0
M  CHG  2  21   1  38   1
M  END

  Mrv1652306071803322D          

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 52 55  1  0  0  0  0
 58 61  1  0  0  0  0
  5 67  1  1  0  0  0
M  CHG  2   5   1  41   1
M  END
> <DATABASE_ID>
HMDB0240286

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1OC)[C@@H](CC1=CC(OC)=C(OC)C=C1)[N@@+](C)(CCC(=O)OCCCCCOC(=O)CC[N@@+]1(C)CCC3=C(C=C(OC)C(OC)=C3)[C@H]1CC1=CC(OC)=C(OC)C=C1)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2/t42-,43-,54-,55-/m1/s1

> <INCHI_KEY>
YXSLJKQTIDHPOT-LJCJQEJUSA-N

> <FORMULA>
C53H72N2O12

> <MOLECULAR_WEIGHT>
929.16

> <EXACT_MASS>
928.507428607

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
105.85141102788414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-(3-{[5-({3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propanoyl}oxy)pentyl]oxy}-3-oxopropyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
-0.9590320619434906

> <ALOGPS_LOGS>
-7.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
19.61856691813509

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.016506926807132

> <JCHEM_PKA_STRONGEST_BASIC>
-4.114322707937125

> <JCHEM_POLAR_SURFACE_AREA>
126.44000000000003

> <JCHEM_REFRACTIVITY>
280.67719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-(3-{[5-({3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl}oxy)pentyl]oxy}-3-oxopropyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240286
     RDKit          3D
Cisatracurium
139144  0  0  0  0  0  0  0  0999 V2000
  -12.7338    4.2966   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1035    3.2275    0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8133    2.8112    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9919    3.4404   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6827    3.0209   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1984    1.9542   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946    1.4659   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281    0.4186   -1.2473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6971   -0.7120   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0158   -0.7899   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7765   -1.8601   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0932   -1.9628   -1.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6723   -0.9798   -2.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2376   -2.8606   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0339   -3.9401    0.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5080   -4.9597    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9417   -2.7564    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1467   -1.6822   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7578   -1.5450    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713   -0.7153   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968   -0.1074   -1.5935 N   0  0  1  0  0  4  0  0  0  0  0  0
   -5.7681   -1.1767   -2.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    0.9794   -2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    0.7014   -3.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    0.0061   -2.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606   -1.0175   -2.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751    0.4983   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -0.0151   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -1.4260   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -2.0282    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -1.5261    2.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   -0.1464    2.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    0.3692    2.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624    0.6279    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    0.2511    0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    1.3586    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    0.4392    1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    1.0932    1.9683 N   0  0  1  0  0  4  0  0  0  0  0  0
    6.0561    2.5568    2.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6760    0.6752    3.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    0.6000    3.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580   -0.5018    2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2946   -1.5743    2.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2992   -3.7106    2.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2408   -3.4690   -0.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9481    1.4750   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648    1.4257   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9610    0.5835   -3.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0367    1.4309   -3.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0563    1.4867   -4.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2638    0.7692   -5.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548    2.2866   -2.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1549    3.1473   -2.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2672    4.0580   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    2.3083   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0115    1.3295    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3197    1.7531    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1730    1.1341    2.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6832    0.0388    2.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3526    5.2836    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8338    4.1830    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5478    4.1929   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3986    4.2712   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0301    3.5032   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1049    2.3010   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4893    1.0386    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3934    0.0054   -1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7779   -1.1759   -2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5281    0.0421   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3240   -1.0806   -3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3741   -4.5915    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5327   -5.2746    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2009   -5.8279    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7891   -1.1513    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3201    0.0038    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754   -1.4185   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5753   -0.8847   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148   -1.5395   -2.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439   -2.0884   -2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998    1.5988   -2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    1.6310   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    0.1967   -3.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    1.7097   -3.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -0.0445   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    0.7237    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -1.5927    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -2.0444   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -2.0749    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9840   -2.2037    2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.5660    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -0.1898    3.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7082   -0.3311    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -0.1516    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2937   -0.3547    3.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845    0.1884    4.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109    1.5190    3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7044   -1.6537    3.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1492   -4.8798    3.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7050   -3.1871    3.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7940   -2.4990   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  21   1  38   1
M  END

HEADER    PROTEIN                                 07-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JUN-18         0                                  
HETATM    1  C   UNK     0      14.033 -25.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.367 -26.289   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.043 -23.971   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.709 -26.279   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      16.711 -25.529   0.000  0.00  0.00           N+1
HETATM    6  C   UNK     0      15.367 -27.818   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.709 -23.192   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.387 -23.202   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.365 -25.510   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.721 -23.981   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.045 -24.740   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.702 -28.587   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.365 -23.971   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.040 -26.279   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.379 -25.510   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.026 -27.808   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.702 -30.125   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.040 -23.192   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.706 -25.510   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.714 -24.740   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.360 -28.577   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.035 -30.885   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.706 -23.961   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      22.038 -25.510   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      20.704 -23.192   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      19.370 -30.116   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.694 -27.798   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      23.372 -24.731   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.694 -30.876   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      22.018 -28.567   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.706 -25.500   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.018 -30.106   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.040 -24.721   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.374 -25.490   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.708 -24.711   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      30.043 -25.480   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      31.376 -24.702   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.711 -25.471   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      31.367 -23.163   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      34.045 -24.702   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      35.379 -25.471   0.000  0.00  0.00           N+1
HETATM   42  C   UNK     0      36.713 -26.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      35.379 -23.923   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.035 -26.230   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      38.047 -25.471   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.713 -27.769   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      36.713 -23.153   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      38.047 -23.932   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      39.381 -26.230   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.379 -28.538   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      39.391 -23.163   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      40.716 -25.471   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      34.035 -27.769   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      35.379 -30.086   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      40.716 -23.932   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      42.040 -26.240   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      32.691 -28.548   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      34.045 -30.856   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      42.040 -23.153   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      43.374 -25.471   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      32.701 -30.096   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      31.357 -27.769   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      43.374 -23.923   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      31.357 -30.856   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      30.033 -28.538   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      30.033 -30.086   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      18.035 -26.274   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11   67                                             
CONECT    6    2   12                                                       
CONECT    7    3   13                                                       
CONECT    8    3   10                                                       
CONECT    9    4   14   13                                                  
CONECT   10    5    8                                                       
CONECT   11    5   15                                                       
CONECT   12    6   16   17                                                  
CONECT   13    7   18    9                                                  
CONECT   14    9   19                                                       
CONECT   15   11   20                                                       
CONECT   16   12   21                                                       
CONECT   17   12   22                                                       
CONECT   18   13   23                                                       
CONECT   19   14                                                            
CONECT   20   15   24   25                                                  
CONECT   21   16   26   27                                                  
CONECT   22   17   26                                                       
CONECT   23   18                                                            
CONECT   24   20   28                                                       
CONECT   25   20                                                            
CONECT   26   21   29   22                                                  
CONECT   27   21   30                                                       
CONECT   28   24   31                                                       
CONECT   29   26   32                                                       
CONECT   30   27                                                            
CONECT   31   28   33                                                       
CONECT   32   29                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   40                                                       
CONECT   39   37                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41   45   46                                                  
CONECT   43   41   47                                                       
CONECT   44   41                                                            
CONECT   45   42   48   49                                                  
CONECT   46   42   50                                                       
CONECT   47   43   48                                                       
CONECT   48   45   51   47                                                  
CONECT   49   45   52                                                       
CONECT   50   46   53   54                                                  
CONECT   51   48   55                                                       
CONECT   52   49   56   55                                                  
CONECT   53   50   57                                                       
CONECT   54   50   58                                                       
CONECT   55   51   59   52                                                  
CONECT   56   52   60                                                       
CONECT   57   53   61   62                                                  
CONECT   58   54   61                                                       
CONECT   59   55   63                                                       
CONECT   60   56                                                            
CONECT   61   57   64   58                                                  
CONECT   62   57   65                                                       
CONECT   63   59                                                            
CONECT   64   61   66                                                       
CONECT   65   62                                                            
CONECT   66   64                                                            
CONECT   67    5                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  144    0
END

COMPND    HMDB0240286
HETATM    1  C1  UNL     1     -12.734   4.297  -0.109  1.00  0.00           C  
HETATM    2  O1  UNL     1     -12.104   3.228   0.560  1.00  0.00           O  
HETATM    3  C2  UNL     1     -10.813   2.811   0.368  1.00  0.00           C  
HETATM    4  C3  UNL     1      -9.992   3.440  -0.547  1.00  0.00           C  
HETATM    5  C4  UNL     1      -8.683   3.021  -0.744  1.00  0.00           C  
HETATM    6  C5  UNL     1      -8.198   1.954  -0.010  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.795   1.466  -0.187  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.828   0.419  -1.247  1.00  0.00           C  
HETATM    9  C8  UNL     1      -7.697  -0.712  -0.860  1.00  0.00           C  
HETATM   10  C9  UNL     1      -9.016  -0.790  -1.305  1.00  0.00           C  
HETATM   11  C10 UNL     1      -9.777  -1.860  -0.927  1.00  0.00           C  
HETATM   12  O2  UNL     1     -11.093  -1.963  -1.355  1.00  0.00           O  
HETATM   13  C11 UNL     1     -11.672  -0.980  -2.175  1.00  0.00           C  
HETATM   14  C12 UNL     1      -9.238  -2.861  -0.107  1.00  0.00           C  
HETATM   15  O3  UNL     1     -10.034  -3.940   0.261  1.00  0.00           O  
HETATM   16  C13 UNL     1      -9.508  -4.960   1.085  1.00  0.00           C  
HETATM   17  C14 UNL     1      -7.942  -2.756   0.314  1.00  0.00           C  
HETATM   18  C15 UNL     1      -7.147  -1.682  -0.053  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.758  -1.545   0.392  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.871  -0.715  -0.465  1.00  0.00           C  
HETATM   21  N1  UNL     1      -5.497  -0.107  -1.594  1.00  0.00           N1+
HETATM   22  C18 UNL     1      -5.768  -1.177  -2.551  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.786   0.979  -2.162  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.611   0.701  -3.006  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.478   0.006  -2.379  1.00  0.00           C  
HETATM   26  O4  UNL     1      -1.961  -1.018  -2.886  1.00  0.00           O  
HETATM   27  O5  UNL     1      -1.975   0.498  -1.207  1.00  0.00           O  
HETATM   28  C22 UNL     1      -0.890  -0.015  -0.480  1.00  0.00           C  
HETATM   29  C23 UNL     1      -1.062  -1.426  -0.058  1.00  0.00           C  
HETATM   30  C24 UNL     1      -0.002  -2.028   0.796  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.172  -1.526   2.165  1.00  0.00           C  
HETATM   32  C26 UNL     1       0.523  -0.146   2.490  1.00  0.00           C  
HETATM   33  O6  UNL     1       1.686   0.369   2.134  1.00  0.00           O  
HETATM   34  C27 UNL     1       2.562   0.628   1.184  1.00  0.00           C  
HETATM   35  O7  UNL     1       2.294   0.251   0.017  1.00  0.00           O  
HETATM   36  C28 UNL     1       3.862   1.359   1.448  1.00  0.00           C  
HETATM   37  C29 UNL     1       5.020   0.439   1.655  1.00  0.00           C  
HETATM   38  N2  UNL     1       6.232   1.093   1.968  1.00  0.00           N1+
HETATM   39  C30 UNL     1       6.056   2.557   2.122  1.00  0.00           C  
HETATM   40  C31 UNL     1       6.676   0.675   3.288  1.00  0.00           C  
HETATM   41  C32 UNL     1       8.186   0.600   3.408  1.00  0.00           C  
HETATM   42  C33 UNL     1       8.558  -0.502   2.451  1.00  0.00           C  
HETATM   43  C34 UNL     1       9.295  -1.574   2.820  1.00  0.00           C  
HETATM   44  C35 UNL     1       9.537  -2.583   1.924  1.00  0.00           C  
HETATM   45  O8  UNL     1      10.299  -3.711   2.276  1.00  0.00           O  
HETATM   46  C36 UNL     1      10.834  -3.820   3.590  1.00  0.00           C  
HETATM   47  C37 UNL     1       9.018  -2.478   0.660  1.00  0.00           C  
HETATM   48  O9  UNL     1       9.241  -3.469  -0.257  1.00  0.00           O  
HETATM   49  C38 UNL     1       8.734  -3.511  -1.573  1.00  0.00           C  
HETATM   50  C39 UNL     1       8.254  -1.352   0.301  1.00  0.00           C  
HETATM   51  C40 UNL     1       7.996  -0.329   1.160  1.00  0.00           C  
HETATM   52  C41 UNL     1       7.305   0.919   0.972  1.00  0.00           C  
HETATM   53  C42 UNL     1       6.948   1.475  -0.331  1.00  0.00           C  
HETATM   54  C43 UNL     1       7.965   1.426  -1.397  1.00  0.00           C  
HETATM   55  C44 UNL     1       7.951   0.593  -2.472  1.00  0.00           C  
HETATM   56  C45 UNL     1       8.961   0.583  -3.425  1.00  0.00           C  
HETATM   57  C46 UNL     1      10.037   1.431  -3.318  1.00  0.00           C  
HETATM   58  O10 UNL     1      11.056   1.487  -4.195  1.00  0.00           O  
HETATM   59  C47 UNL     1      11.264   0.769  -5.384  1.00  0.00           C  
HETATM   60  C48 UNL     1      10.055   2.287  -2.218  1.00  0.00           C  
HETATM   61  O11 UNL     1      11.155   3.147  -2.120  1.00  0.00           O  
HETATM   62  C49 UNL     1      11.267   4.058  -1.042  1.00  0.00           C  
HETATM   63  C50 UNL     1       9.068   2.308  -1.271  1.00  0.00           C  
HETATM   64  C51 UNL     1      -9.012   1.329   0.896  1.00  0.00           C  
HETATM   65  C52 UNL     1     -10.320   1.753   1.090  1.00  0.00           C  
HETATM   66  O12 UNL     1     -11.173   1.134   2.008  1.00  0.00           O  
HETATM   67  C53 UNL     1     -10.683   0.039   2.760  1.00  0.00           C  
HETATM   68  H1  UNL     1     -12.353   5.284   0.241  1.00  0.00           H  
HETATM   69  H2  UNL     1     -13.834   4.183   0.106  1.00  0.00           H  
HETATM   70  H3  UNL     1     -12.548   4.193  -1.208  1.00  0.00           H  
HETATM   71  H4  UNL     1     -10.399   4.271  -1.104  1.00  0.00           H  
HETATM   72  H5  UNL     1      -8.030   3.503  -1.454  1.00  0.00           H  
HETATM   73  H6  UNL     1      -6.105   2.301  -0.394  1.00  0.00           H  
HETATM   74  H7  UNL     1      -6.489   1.039   0.791  1.00  0.00           H  
HETATM   75  H8  UNL     1      -7.221   0.821  -2.220  1.00  0.00           H  
HETATM   76  H9  UNL     1      -9.393   0.005  -1.938  1.00  0.00           H  
HETATM   77  H10 UNL     1     -12.778  -1.176  -2.169  1.00  0.00           H  
HETATM   78  H11 UNL     1     -11.528   0.042  -1.777  1.00  0.00           H  
HETATM   79  H12 UNL     1     -11.324  -1.081  -3.216  1.00  0.00           H  
HETATM   80  H13 UNL     1      -9.374  -4.591   2.121  1.00  0.00           H  
HETATM   81  H14 UNL     1      -8.533  -5.275   0.655  1.00  0.00           H  
HETATM   82  H15 UNL     1     -10.201  -5.828   1.092  1.00  0.00           H  
HETATM   83  H16 UNL     1      -7.477  -3.518   0.959  1.00  0.00           H  
HETATM   84  H17 UNL     1      -5.789  -1.151   1.452  1.00  0.00           H  
HETATM   85  H18 UNL     1      -5.368  -2.598   0.539  1.00  0.00           H  
HETATM   86  H19 UNL     1      -4.320   0.004   0.195  1.00  0.00           H  
HETATM   87  H20 UNL     1      -4.075  -1.419  -0.863  1.00  0.00           H  
HETATM   88  H21 UNL     1      -5.575  -0.885  -3.586  1.00  0.00           H  
HETATM   89  H22 UNL     1      -6.815  -1.539  -2.496  1.00  0.00           H  
HETATM   90  H23 UNL     1      -5.144  -2.088  -2.313  1.00  0.00           H  
HETATM   91  H24 UNL     1      -5.500   1.599  -2.746  1.00  0.00           H  
HETATM   92  H25 UNL     1      -4.446   1.631  -1.318  1.00  0.00           H  
HETATM   93  H26 UNL     1      -3.838   0.197  -3.969  1.00  0.00           H  
HETATM   94  H27 UNL     1      -3.209   1.710  -3.330  1.00  0.00           H  
HETATM   95  H28 UNL     1      -0.007  -0.045  -1.232  1.00  0.00           H  
HETATM   96  H29 UNL     1      -0.646   0.724   0.283  1.00  0.00           H  
HETATM   97  H30 UNL     1      -2.078  -1.593   0.403  1.00  0.00           H  
HETATM   98  H31 UNL     1      -1.108  -2.044  -1.009  1.00  0.00           H  
HETATM   99  H32 UNL     1       0.990  -2.075   0.255  1.00  0.00           H  
HETATM  100  H33 UNL     1      -0.225  -3.154   0.909  1.00  0.00           H  
HETATM  101  H34 UNL     1      -0.748  -1.824   2.789  1.00  0.00           H  
HETATM  102  H35 UNL     1       0.984  -2.204   2.631  1.00  0.00           H  
HETATM  103  H36 UNL     1      -0.364   0.566   2.457  1.00  0.00           H  
HETATM  104  H37 UNL     1       0.592  -0.190   3.691  1.00  0.00           H  
HETATM  105  H38 UNL     1       3.675   2.082   2.230  1.00  0.00           H  
HETATM  106  H39 UNL     1       4.044   1.937   0.492  1.00  0.00           H  
HETATM  107  H40 UNL     1       4.708  -0.331   2.407  1.00  0.00           H  
HETATM  108  H41 UNL     1       5.198  -0.152   0.710  1.00  0.00           H  
HETATM  109  H42 UNL     1       5.494   3.013   1.322  1.00  0.00           H  
HETATM  110  H43 UNL     1       7.111   2.961   2.064  1.00  0.00           H  
HETATM  111  H44 UNL     1       5.712   2.790   3.140  1.00  0.00           H  
HETATM  112  H45 UNL     1       6.198   1.312   4.042  1.00  0.00           H  
HETATM  113  H46 UNL     1       6.294  -0.355   3.470  1.00  0.00           H  
HETATM  114  H47 UNL     1       8.385   0.188   4.419  1.00  0.00           H  
HETATM  115  H48 UNL     1       8.711   1.519   3.233  1.00  0.00           H  
HETATM  116  H49 UNL     1       9.704  -1.654   3.827  1.00  0.00           H  
HETATM  117  H50 UNL     1      11.149  -4.880   3.703  1.00  0.00           H  
HETATM  118  H51 UNL     1      10.071  -3.609   4.371  1.00  0.00           H  
HETATM  119  H52 UNL     1      11.705  -3.187   3.756  1.00  0.00           H  
HETATM  120  H53 UNL     1       8.794  -2.499  -2.058  1.00  0.00           H  
HETATM  121  H54 UNL     1       7.720  -3.928  -1.582  1.00  0.00           H  
HETATM  122  H55 UNL     1       9.402  -4.225  -2.136  1.00  0.00           H  
HETATM  123  H56 UNL     1       7.833  -1.309  -0.667  1.00  0.00           H  
HETATM  124  H57 UNL     1       8.079   1.713   1.380  1.00  0.00           H  
HETATM  125  H58 UNL     1       6.774   2.592  -0.179  1.00  0.00           H  
HETATM  126  H59 UNL     1       5.943   1.149  -0.714  1.00  0.00           H  
HETATM  127  H60 UNL     1       7.088  -0.087  -2.566  1.00  0.00           H  
HETATM  128  H61 UNL     1       8.886  -0.104  -4.253  1.00  0.00           H  
HETATM  129  H62 UNL     1      11.861  -0.132  -5.144  1.00  0.00           H  
HETATM  130  H63 UNL     1      11.807   1.333  -6.153  1.00  0.00           H  
HETATM  131  H64 UNL     1      10.276   0.384  -5.773  1.00  0.00           H  
HETATM  132  H65 UNL     1      11.032   3.558  -0.065  1.00  0.00           H  
HETATM  133  H66 UNL     1      12.301   4.436  -0.937  1.00  0.00           H  
HETATM  134  H67 UNL     1      10.617   4.956  -1.197  1.00  0.00           H  
HETATM  135  H68 UNL     1       9.097   2.978  -0.430  1.00  0.00           H  
HETATM  136  H69 UNL     1      -8.671   0.489   1.491  1.00  0.00           H  
HETATM  137  H70 UNL     1      -9.770   0.381   3.270  1.00  0.00           H  
HETATM  138  H71 UNL     1     -11.446  -0.307   3.482  1.00  0.00           H  
HETATM  139  H72 UNL     1     -10.457  -0.804   2.042  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3
CONECT    3    4    4   65
CONECT    4    5   71
CONECT    5    6    6   72
CONECT    6    7   64
CONECT    7    8   73   74
CONECT    8    9   21   75
CONECT    9   10   10   18
CONECT   10   11   76
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   77   78   79
CONECT   14   15   17
CONECT   15   16
CONECT   16   80   81   82
CONECT   17   18   18   83
CONECT   18   19
CONECT   19   20   84   85
CONECT   20   21   86   87
CONECT   21   22   23
CONECT   22   88   89   90
CONECT   23   24   91   92
CONECT   24   25   93   94
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   95   96
CONECT   29   30   97   98
CONECT   30   31   99  100
CONECT   31   32  101  102
CONECT   32   33  103  104
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37  105  106
CONECT   37   38  107  108
CONECT   38   39   40   52
CONECT   39  109  110  111
CONECT   40   41  112  113
CONECT   41   42  114  115
CONECT   42   43   43   51
CONECT   43   44  116
CONECT   44   45   47   47
CONECT   45   46
CONECT   46  117  118  119
CONECT   47   48   50
CONECT   48   49
CONECT   49  120  121  122
CONECT   50   51   51  123
CONECT   51   52
CONECT   52   53  124
CONECT   53   54  125  126
CONECT   54   55   55   63
CONECT   55   56  127
CONECT   56   57   57  128
CONECT   57   58   60
CONECT   58   59
CONECT   59  129  130  131
CONECT   60   61   63   63
CONECT   61   62
CONECT   62  132  133  134
CONECT   63  135
CONECT   64   65   65  136
CONECT   65   66
CONECT   66   67
CONECT   67  137  138  139
END

HMDB0240286
     RDKit          3D
Cisatracurium
139144  0  0  0  0  0  0  0  0999 V2000
  -12.7338    4.2966   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1035    3.2275    0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8133    2.8112    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9919    3.4404   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6827    3.0209   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1984    1.9542   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946    1.4659   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281    0.4186   -1.2473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6971   -0.7120   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0158   -0.7899   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7765   -1.8601   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0932   -1.9628   -1.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6723   -0.9798   -2.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2376   -2.8606   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0339   -3.9401    0.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6110    0.7014   -3.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    0.0061   -2.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606   -1.0175   -2.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751    0.4983   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -0.0151   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -1.4260   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -2.0282    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -1.5261    2.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   -0.1464    2.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    0.3692    2.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624    0.6279    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    0.2511    0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    1.3586    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    0.4392    1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    1.0932    1.9683 N   0  0  1  0  0  4  0  0  0  0  0  0
    6.0561    2.5568    2.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6760    0.6752    3.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    0.6000    3.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580   -0.5018    2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 98  1  0
 30 99  1  0
 30100  1  0
 31101  1  0
 31102  1  0
 32103  1  0
 32104  1  0
 36105  1  0
 36106  1  0
 37107  1  0
 37108  1  0
 39109  1  0
 39110  1  0
 39111  1  0
 40112  1  0
 40113  1  0
 41114  1  0
 41115  1  0
 43116  1  0
 46117  1  0
 46118  1  0
 46119  1  0
 49120  1  0
 49121  1  0
 49122  1  0
 50123  1  0
 52124  1  1
 53125  1  0
 53126  1  0
 55127  1  0
 56128  1  0
 59129  1  0
 59130  1  0
 59131  1  0
 62132  1  0
 62133  1  0
 62134  1  0
 63135  1  0
 64136  1  0
 67137  1  0
 67138  1  0
 67139  1  0
M  CHG  2  21   1  38   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1R,2R,1'r,2'r)-Atracurium	ChEBI
(1R-cis,1'r-cis)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]	ChEBI
(1R-cis,1'r-cis)-Atracurium	ChEBI
Nimbex	HMDB
Cisatracurium besilate	HMDB
Cisatracurium besylate	HMDB

Chemical Formula

C₅₃H₇₂N₂O₁₂

Average Molecular Weight

929.16

Monoisotopic Molecular Weight

928.507428607

IUPAC Name

(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-(3-{[5-({3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propanoyl}oxy)pentyl]oxy}-3-oxopropyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium

Traditional Name

(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-(3-{[5-({3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl}oxy)pentyl]oxy}-3-oxopropyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1OC)[C@@H](CC1=CC(OC)=C(OC)C=C1)[N@@+](C)(CCC(=O)OCCCCCOC(=O)CC[N@@+]1(C)CCC3=C(C=C(OC)C(OC)=C3)[C@H]1CC1=CC(OC)=C(OC)C=C1)CC2

InChI Identifier

InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2/t42-,43-,54-,55-/m1/s1

InChI Key

YXSLJKQTIDHPOT-LJCJQEJUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Tetrahydroisoquinoline
Dimethoxybenzene
O-dimethoxybenzene
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Aralkylamine
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Ether
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Amine
Organic salt
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0240286)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.41	ALOGPS
logP	-0.96	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	19.02	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	126.44 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	280.68 m³·mol⁻¹	ChemAxon
Polarizability	105.85 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
AllCCS	[M+H]+	328.345	31661259
AllCCS	[M-H]-	254.533	31661259
DeepCCS	[M+H]+	295.058	30932474
DeepCCS	[M-H]-	293.162	30932474
DeepCCS	[M-2H]-	327.113	30932474
DeepCCS	[M+Na]+	301.133	30932474
AllCCS	[M+H]+	328.3	32859911
AllCCS	[M+H-H2O]+	328.2	32859911
AllCCS	[M+NH4]+	328.5	32859911
AllCCS	[M+Na]+	328.5	32859911
AllCCS	[M-H]-	254.5	32859911
AllCCS	[M+Na-2H]-	256.1	32859911
AllCCS	[M+HCOO]-	257.9	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB13450

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

56615

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cisatracurium besilate

METLIN ID

Not Available

PubChem Compound

62887

PDB ID

Not Available

ChEBI ID

140621

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Cisatracurium (HMDB0240286)

MOL for HMDB0240286 (Cisatracurium)

3D MOL for HMDB0240286 (Cisatracurium)

3D SDF for HMDB0240286 (Cisatracurium)

3D-SDF for HMDB0240286 (Cisatracurium)

PDB for HMDB0240286 (Cisatracurium)

3D PDB for HMDB0240286 (Cisatracurium)

SMILES for HMDB0240286 (Cisatracurium)

INCHI for HMDB0240286 (Cisatracurium)

Structure for HMDB0240286 (Cisatracurium)

3D Structure for HMDB0240286 (Cisatracurium)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

NMR Spectra