Mrv1909 12102023272D          

 39 41  0  0  0  0            999 V2000
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    0.3839    2.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0339    4.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1359    0.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1978    0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16012

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCN(CCCC)CCCC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(C=C2)C(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3/h15-20,24-25H,6-14,21-23H2,1-5H3

> <INCHI_KEY>
ZCENNVQCOZQSGH-UHFFFAOYSA-N

> <FORMULA>
C34H47NO4

> <MOLECULAR_WEIGHT>
533.753

> <EXACT_MASS>
533.350508997

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997089891190848

> <JCHEM_AVERAGE_POLARIZABILITY>
66.01421208950788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl 2-butyl-3-{4-[3-(dibutylamino)propyl]benzoyl}-1-benzofuran-5-carboxylate

> <ALOGPS_LOGP>
7.74

> <JCHEM_LOGP>
9.302227911666666

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.535964218371657

> <JCHEM_POLAR_SURFACE_AREA>
59.75

> <JCHEM_REFRACTIVITY>
161.1889

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(aminomethyl)-1-{5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-amido]phenyl N,N-dimethylcarbamate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16012

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Celivarone

> <SYNONYMS>
Celivarone; Isopropyl 2-butyl-3-(4-(3-(dibutylamino)propyl)benzoyl)-1-benzofuran-5-carboxylate

> <SALTS>
Celivarone fumarate

$$$$