732
  Mrv0541 02231214582D          

 67 72  0  0  1  0            999 V2000
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M  CHG  2  13   1  14   1
M  END
> <DATABASE_ID>
DB00732

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C=C(CC2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3C2CC2=CC(OC)=C(OC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2

> <INCHI_KEY>
InChIKey=YXSLJKQTIDHPOT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
104.67305300661987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
928.508525778

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C53H72N2O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3,4-dimethoxyphenyl)methyl]-2-[3-({5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propanoyl)oxy]pentyl}oxy)-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
-0.9590320619434906

> <ALOGPS_LOGS>
-7.63

> <JCHEM_MASS>
929.145

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
19.618566918135095

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.016506926807132

> <JCHEM_PKA_STRONGEST_BASIC>
-4.114322707937125

> <JCHEM_POLAR_SURFACE_AREA>
126.44000000000003

> <JCHEM_REFRACTIVITY>
280.6771999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atracurium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00732

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Atracurium

> <BRANDS>
Tracrium

$$$$