1226
  Mrv0541 02231215202D          

 74 79  0  0  1  0            999 V2000
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 73 74  2  0  0  0  0
M  CHG  2  15   1  16   1
M  END
> <DATABASE_ID>
DB01226

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C58H80N2O14/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/q+2/b14-13+/t45-,46-,59?,60?/m1/s1

> <INCHI_KEY>
ILVYCEVXHALBSC-OTBYEXOQSA-N

> <FORMULA>
C58H80N2O14

> <MOLECULAR_WEIGHT>
1029.2608

> <EXACT_MASS>
1028.560955278

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0000000000169402

> <JCHEM_AVERAGE_POLARIZABILITY>
116.98855407116574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <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

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
-0.7599931869434924

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
19.190317149321665

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.5882571579937

> <JCHEM_PKA_STRONGEST_BASIC>
-4.119794035665876

> <JCHEM_POLAR_SURFACE_AREA>
144.90000000000003

> <JCHEM_REFRACTIVITY>
308.7439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01226

> <SECONDARY_ACCESSION_NUMBERS>
APRD01119

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mivacurium

> <SYNONYMS>
Mivacurium

> <PRODUCTS>
Mivacron; Mivacurium Chloride

> <SALTS>
Mivacurium chloride

$$$$