Mrv1572004031602562D          

 47 52  0  0  0  0            999 V2000
    1.1052    0.6898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0469   -0.5344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0955   -0.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8923    0.9376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3636    0.2671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3327   -0.1214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3814   -0.5344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1944    0.2575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4753   -0.5344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4753   -1.3603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8777   -0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469   -1.3603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1895   -0.1214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3910    1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    1.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    2.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -3.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    3.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656   -0.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955    1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    0.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036   -0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9036    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3376   -0.9425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -0.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    0.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6 18  1  0  0  0  0
  7  3  1  0  0  0  0
  5  8  1  1  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11  3  1  0  0  0  0
 12  2  1  0  0  0  0
 13  2  1  0  0  0  0
  9 14  1  1  0  0  0
 15  1  1  0  0  0  0
  4 16  1  1  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 10 19  1  6  0  0  0
 20  7  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  2  0  0  0  0
 25 21  2  0  0  0  0
 26 27  1  0  0  0  0
 27  8  1  0  0  0  0
 28 26  2  0  0  0  0
  1 29  1  1  0  0  0
  2 30  1  1  0  0  0
 31  8  1  0  0  0  0
 32  8  1  0  0  0  0
 33 14  1  0  0  0  0
 34 14  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 32  1  0  0  0  0
 38 31  1  0  0  0  0
 39 35  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 42 40  1  0  0  0  0
 43 38  1  0  0  0  0
 13 44  1  6  0  0  0
  6 45  1  6  0  0  0
  3 46  1  6  0  0  0
  7 47  1  1  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
 23 13  1  0  0  0  0
 43 37  1  0  0  0  0
 10  9  1  0  0  0  0
 42 41  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
DB04834

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H]([C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(CC=C)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1

> <INCHI_KEY>
HTIKWNNIPGXLGM-YLINKJIISA-N

> <FORMULA>
C37H61N2O4

> <MOLECULAR_WEIGHT>
597.904

> <EXACT_MASS>
597.462584872

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
72.24784322057764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5-(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)-14-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl]-1-(prop-2-en-1-yl)piperidin-1-ium

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
2.3238748235282536

> <ALOGPS_LOGS>
-8.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.648388180869917

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
183.09799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5-(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)-14-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl]-1-(prop-2-en-1-yl)piperidin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04834

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Rapacuronium

> <PRODUCTS>
Raplon

> <SALTS>
Rapacuronium bromide

$$$$