Mrv1718007041820382D          

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M  CHG  4  57   1  58   1  75  -1  76  -1
M  END
> <DATABASE_ID>
DBSALT002766

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].[Cl-].COC1=CC(CC2C3=C(OC)C(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C(OC)=C3C2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2

> <INCHI_KEY>
APADFLLAXHIMFU-UHFFFAOYSA-L

> <FORMULA>
C56H78Cl2N2O16

> <MOLECULAR_WEIGHT>
1106.14

> <EXACT_MASS>
1104.4728398

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
113.57647230470332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,8-trimethoxy-2-methyl-2-(3-{[4-oxo-4-(3-{6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propoxy)butanoyl]oxy}propyl)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium dichloride

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
-2.491688721610156

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
19.00722596613584

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.405165974807876

> <JCHEM_PKA_STRONGEST_BASIC>
-4.127683187574672

> <JCHEM_POLAR_SURFACE_AREA>
163.36

> <JCHEM_REFRACTIVITY>
302.14979999999946

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doxacurium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002766

> <NAME>
Doxacurium chloride

> <DRUG_DRUGBANK_ID>
DB01135

> <DRUG_NAME>
Doxacurium chloride

> <CAS_NUMBER>
83348-52-1

> <UNII>
M78TVM3G5Z

$$$$