Mrv1718001021911032D          

 42 47  0  0  0  0            999 V2000
   -2.4134   -1.1344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4134   -1.9595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7120   -2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -1.9595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9694   -1.1344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7120   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -1.1344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2681   -0.7220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1757   -0.7220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1757    0.1031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4332    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    0.1031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8770    0.5157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1147   -2.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -2.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -1.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -1.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147   -0.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -0.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797    0.5157    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8770    1.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797    1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    2.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    0.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5587    0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5587   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573   -1.1344    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
  1  6  1  0  0  0  0
  4  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
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  2 18  1  6  0  0  0
  4 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  6  0  0  0
  1 22  1  1  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
 12 25  1  1  0  0  0
 16 26  1  1  0  0  0
 17 27  1  1  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 22 42  1  0  0  0  0
M  CHG  1  26   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>
YXRDKMPIGHSVRX-OOJCLDBCSA-N

> <FORMULA>
C32H53N2O4

> <MOLECULAR_WEIGHT>
529.7742

> <EXACT_MASS>
529.400533194

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
62.78053013034839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R,2S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-1-(acetyloxy)-7-hydroxy-9a,11a-dimethyl-8-(morpholin-4-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl]-1-(prop-2-en-1-yl)pyrrolidin-1-ium

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
-0.331221682138411

> <ALOGPS_LOGS>
-7.30

> <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>
59.0

> <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

> <SECONDARY_ACCESSION_NUMBERS>
APRD01221

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rocuronium

> <SYNONYMS>
Rocuronio; Rocuronium

> <PRODUCTS>
Injectable Rocuronium Bromide; Rocuronium; Rocuronium Bromide; Rocuronium Bromide Injection; Rocuronium Bromide Injection Sdz; Rocuronium bromide; Zemuron

> <INTERNATIONAL_BRANDS>
Esmeron

> <SALTS>
Rocuronium bromide

$$$$