Mrv1572003311602582D          

 45 49  0  0  0  0            999 V2000
    1.0203    0.5797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0522   -0.2416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7945    0.8648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3157    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381    1.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -0.6489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3049    0.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8017    1.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -0.2310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3016   -1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293    0.2487    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0900    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -0.6382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4172   -1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -0.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007    3.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -1.4703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8439   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357    0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -1.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -0.6382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7862    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -1.4703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3594   -0.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -1.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -2.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710    1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896   -3.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -3.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -1.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    0.3638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -1.0205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -2.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462   -0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    2.3692    0.0000 Br  0  5  0  0  0  0  0  0  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
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  1  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  1  0  0  0
 29 31  1  6  0  0  0
 30 32  1  0  0  0  0
 30 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
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
  9 10  1  0  0  0  0
 15 21  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 36 39  1  0  0  0  0
  2 40  1  6  0  0  0
  6 41  1  1  0  0  0
 10 42  1  6  0  0  0
 21 43  1  6  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2 44  1  0  0  0  0
 44  7  1  0  0  0  0
  7  3  1  0  0  0  0
  7 12  1  1  0  0  0
M  CHG  2  12   1  45  -1
M  END
> <DATABASE_ID>
DBSALT001200

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].[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.BrH/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;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1

> <INCHI_KEY>
VEPSYABRBFXYIB-PWXDFCLTSA-M

> <FORMULA>
C34H57BrN2O4

> <MOLECULAR_WEIGHT>
637.744

> <EXACT_MASS>
636.350171

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
66.89489135702708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
0.8920891531949218

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.648388180869917

> <JCHEM_POLAR_SURFACE_AREA>
55.839999999999996

> <JCHEM_REFRACTIVITY>
169.30839999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vecuronium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001200

> <NAME>
Vecuronium bromide

> <DRUG_DRUGBANK_ID>
DB01339

> <DRUG_NAME>
Vecuronium

> <CAS_NUMBER>
50700-72-6

> <UNII>
7E4PHP5N1D

$$$$