Mrv0541 08221314512D          

 51 54  0  0  1  0            999 V2000
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    2.4663   -0.6376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2370    0.1549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4125    0.1817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0239   -0.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2422   -0.9179    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8997    0.8623    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7118    0.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    2.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7434    0.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4558    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
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    3.0472   -0.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
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 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
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 24  1  1  0  0  0  0
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 37 20  1  0  0  0  0
 31 37  1  1  0  0  0
 38 24  2  0  0  0  0
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 40 24  1  0  0  0  0
 32 40  1  6  0  0  0
 41 25  1  0  0  0  0
 33 41  1  1  0  0  0
 26 44  1  6  0  0  0
 27 45  1  1  0  0  0
 28 46  1  6  0  0  0
 29 47  1  6  0  0  0
 30 48  1  6  0  0  0
 31 49  1  6  0  0  0
 32 50  1  1  0  0  0
 33 51  1  6  0  0  0
M  CHG  4  36   1  37   1  42  -1  43  -1
M  END
> <DATABASE_ID>
CHEM016821

> <DATABASE_NAME>
chemdb

> <SMILES>
[Br-].[Br-].[H][C@@]1(C[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@]([H])(OC(C)=O)[C@]([H])(C[C@]4(C)[C@@]3([H])CC[C@]2(C)[C@@]1([H])OC(C)=O)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H60N2O4.2BrH/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36;;/h26-33H,7-23H2,1-6H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1

> <INCHI_KEY>
NPIJXCQZLFKBMV-YTGGZNJNSA-L

> <FORMULA>
C35H60Br2N2O4

> <MOLECULAR_WEIGHT>
732.67

> <EXACT_MASS>
730.291983712

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
69.25956492539385

> <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-13-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-4-yl]-1-methylpiperidin-1-ium dibromide

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-3.2702474632768244

> <ALOGPS_LOGS>
-7.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
-6.717408202028832

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
185.22199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pancuronium dibromide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pancuronium bromide

> <CAS>
15500-66-0

> <SYNONYMS>
pancuronium; Pancuronium

$$$$