Mrv1909 12102023292D          

 47 48  0  0  0  0            999 V2000
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   -3.1395    3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3908    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    0.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568    0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   -0.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.2562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425   -2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   -3.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216   -1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   -2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -3.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -4.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT003131

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C\C(O)=O.CCCCN(CCCC)CCCC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=CC=C(C=C12)C(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H47NO4.C4H4O4/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;5-3(6)1-2-4(7)8/h15-20,24-25H,6-14,21-23H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

> <INCHI_KEY>
OJGUHVXJDZPQSK-WLHGVMLRSA-N

> <FORMULA>
C38H51NO8

> <MOLECULAR_WEIGHT>
649.825

> <EXACT_MASS>
649.361467606

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997089891190848

> <JCHEM_AVERAGE_POLARIZABILITY>
66.01421196488232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; 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>
20

> <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>
DBSALT003131

> <NAME>
Celivarone fumarate

> <DRUG_DRUGBANK_ID>
DB16012

> <DRUG_NAME>
Celivarone

> <CAS_NUMBER>
752253-75-1

> <UNII>
GA9K2RD7NJ

$$$$