Mrv1572004011621202D          

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   -1.6455   -7.4033    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
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 45 79  1  6  0  0  0
 46 80  1  6  0  0  0
M  CHG  4  59   1  60   1  75  -1  76  -1
M  END
> <DATABASE_ID>
DBSALT001359

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].[Cl-].[H]\C(CCC(=O)OCCC[N+]1(C)CCC2=CC(OC)=C(OC)C=C2[C@@]1([H])CC1=CC(OC)=C(OC)C(OC)=C1)=C(\[H])CCC(=O)OCCC[N+]1(C)CCC2=CC(OC)=C(OC)C=C2[C@@]1([H])CC1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C58H80N2O14.2ClH/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10;;/h13-14,31-38,45-46H,15-30H2,1-12H3;2*1H/q+2;;/p-2/b14-13+;;/t45-,46-,59?,60?;;/m1../s1

> <INCHI_KEY>
WMSYWJSZGVOIJW-ONUALHDOSA-L

> <FORMULA>
C58H80Cl2N2O14

> <MOLECULAR_WEIGHT>
1100.18

> <EXACT_MASS>
1098.4986607

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
115.14173979493376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-2-(3-{[(4E)-8-{3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propoxy}-8-oxooct-4-enoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium dichloride

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
-0.7599931869434924

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
19.19031714932167

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.588257157993706

> <JCHEM_PKA_STRONGEST_BASIC>
-4.119794035665876

> <JCHEM_POLAR_SURFACE_AREA>
144.90000000000003

> <JCHEM_REFRACTIVITY>
308.7439999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mivacurium dichloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001359

> <NAME>
Mivacurium chloride

> <DRUG_DRUGBANK_ID>
DB01226

> <DRUG_NAME>
Mivacurium

> <CAS_NUMBER>
106861-44-3

> <UNII>
600ZG213C3

$$$$