Mrv1909 03102002052D          

 49 52  0  0  0  0            999 V2000
    1.0740   -0.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3591   -0.6094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0877    0.6164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4933   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -0.1916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3591   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026    1.0205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3764    1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    0.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0636   -0.6026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3452    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -1.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    1.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288    0.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -1.4279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7785   -0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333    0.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    1.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -1.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898   -0.6026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0877    3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    1.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898   -1.4279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2082   -0.1916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724    1.7837    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2047   -1.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161   -0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799    2.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665    1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -2.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195    1.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344   -0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161   -3.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898   -3.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344    0.6336    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.6447    1.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -1.0273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    0.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -1.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740   -2.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825    2.5843    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    5.1380   -0.8613    0.0000 Br  0  5  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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  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
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
 10 15  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  1  0  0  0
 26 30  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  2  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 16  1  0  0  0  0
 23 28  1  0  0  0  0
 27 30  1  0  0  0  0
 38 41  1  0  0  0  0
  1 44  1  6  0  0  0
  2 45  1  1  0  0  0
  5 46  1  6  0  0  0
 16 47  1  6  0  0  0
M  CHG  4  30   1  41   1  48  -1  49  -1
M  END
> <DATABASE_ID>
DBSALT000367

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].[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)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H62N4O4.2BrH/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36;;/h26-33H,9-23H2,1-8H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1

> <INCHI_KEY>
TXWBOBJCRVVBJF-YTGGZNJNSA-L

> <FORMULA>
C35H62Br2N4O4

> <MOLECULAR_WEIGHT>
762.699

> <EXACT_MASS>
760.313781786

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.9999755703401636

> <JCHEM_AVERAGE_POLARIZABILITY>
72.10829758384055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-5.276740568610153

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
5.311206439400713

> <JCHEM_POLAR_SURFACE_AREA>
59.080000000000005

> <JCHEM_REFRACTIVITY>
193.03819999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ENTA

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000367

> <NAME>
Pipecuronium bromide

> <DRUG_DRUGBANK_ID>
DB01338

> <DRUG_NAME>
Pipecuronium

> <CAS_NUMBER>
52212-02-9

> <UNII>
R6ZTY81RE1

$$$$