Mrv0541 08221313372D          

 48 51  0  0  1  0            999 V2000
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   -1.0068   -2.0509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847    1.1386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000016

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\[H])C(O)=O)C(O)=O.[H][C@@](C1=CC=CC=C1)(C1=CC2=CC(Br)=CC=C2N=C1OC)[C@@](O)(CCN(C)C)C1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H31BrN2O2.C4H4O4/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3;5-3(6)1-2-4(7)8/h4-17,20-21,30,36H,18-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t30-,32-;/m1./s1

> <INCHI_KEY>
ZLVSPMRFRHMMOY-WWCCMVHESA-N

> <FORMULA>
C36H35BrN2O6

> <MOLECULAR_WEIGHT>
671.577

> <EXACT_MASS>
670.167849509

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9879533360747259

> <JCHEM_AVERAGE_POLARIZABILITY>
57.427555961867064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol; (2E)-but-2-enedioic acid

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
7.132617516666667

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.606678891558918

> <JCHEM_PKA_STRONGEST_BASIC>
8.913742207428536

> <JCHEM_POLAR_SURFACE_AREA>
45.59

> <JCHEM_REFRACTIVITY>
154.0234

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000016

> <NAME>
Bedaquiline fumarate

> <DRUG_DRUGBANK_ID>
DB08903

> <DRUG_NAME>
Bedaquiline

> <CAS_NUMBER>
845533-86-0

> <UNII>
P04QX2C1A5

$$$$