Mrv0541 02231215232D          
 
 44 49  0  0  1  0            999 V2000
   16.1818  -10.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2136  -11.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9005  -10.3615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4773  -10.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1996   -9.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4631  -11.9938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5980  -11.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6087  -10.7828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9077   -9.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7585  -10.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7514  -11.5760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4631  -12.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3274  -10.3757    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.1961   -8.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0327  -11.9831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7443  -13.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0355  -10.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3345   -9.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3309  -11.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4739   -9.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2067   -8.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0292  -12.8151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3176  -11.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0258  -11.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7541  -10.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0532   -9.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3176  -13.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6060  -11.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7648   -9.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6060  -12.8151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8022  -11.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8873  -13.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6060  -14.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3790  -10.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1995  -12.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489  -10.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7762  -12.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0221  -13.6967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  1  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  1  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  1  0  0  0
 30 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 16 22  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 37 40  1  0  0  0  0
  2 41  1  6  0  0  0
  6 42  1  1  0  0  0
 11 43  1  6  0  0  0
 22 44  1  6  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
DB01339

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1

> <INCHI_KEY>
BGSZAXLLHYERSY-XQIGCQGXSA-N

> <FORMULA>
C34H57N2O4

> <MOLECULAR_WEIGHT>
557.8274

> <EXACT_MASS>
557.431833322

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9977579926368678

> <JCHEM_AVERAGE_POLARIZABILITY>
66.8639530767423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R,2S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-1,7-bis(acetyloxy)-9a,11a-dimethyl-8-(piperidin-1-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl]-1-methylpiperidin-1-ium

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
0.8920891531949218

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.648388180869917

> <JCHEM_POLAR_SURFACE_AREA>
55.839999999999996

> <JCHEM_REFRACTIVITY>
169.30839999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01339

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Vecuronium

> <SYNONYMS>
Vecuronio; Vecuronium cation

> <PRODUCTS>
Norcuron; Norcuron Inj 10mg/vial; Vecuronium Bromide; Vecuronium Bromide for Injection; Vecuronium bromide

> <SALTS>
Vecuronium bromide

$$$$