728
  Mrv0541 02231214572D          

 42 47  0  0  1  0            999 V2000
    8.5518    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -2.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    0.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935    1.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6020   -0.1146    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149   -0.5271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5149    0.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8004   -0.9396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0859   -0.5271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3351   -0.9452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7770   -0.1146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2955    0.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2955   -0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8004    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -1.8045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0859    0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136   -1.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728   -2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568   -2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -0.9154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3416   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6020    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3866   -0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -1.8105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3470   -0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3866    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8716    0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8991   -1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0008    1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2571    2.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6441   -2.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5848   -1.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3745   -1.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575   -0.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3311   -2.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 32  1  0  0  0  0
 27  2  1  6  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 32  2  0  0  0  0
 12  5  1  1  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
 23  6  1  1  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 39  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  1  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 40  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 41  1  6  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 42  1  6  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 31 38  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB00728

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
InChIKey=YXRDKMPIGHSVRX-OOJCLDBCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
62.86835861060434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
529.400533194

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C32H53N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-14-(acetyloxy)-5-hydroxy-2,15-dimethyl-4-(morpholin-4-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-(prop-2-en-1-yl)pyrrolidin-1-ium

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
-0.3312216821384105

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MASS>
529.7742

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.585371397452683

> <JCHEM_PKA_STRONGEST_BASIC>
7.962950682284936

> <JCHEM_POLAR_SURFACE_AREA>
59

> <JCHEM_REFRACTIVITY>
161.65109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rocuronium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00728

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rocuronium

> <BRANDS>
Esmeron; Zemuron

> <SALTS>
Rocuronium bromide

$$$$