Mrv1909 01032022462D          

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M  END
> <DATABASE_ID>
DB06638

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC[C@H]1CCNC(=O)C1=CN2C3=C(OC4=C2C(=CC(F)=C4N2CCC(C2)C2=CN=CC=N2)C1=O)C=C1C=CC=CC1=C3

> <INCHI_IDENTIFIER>
InChI=1S/C35H33FN6O3/c1-40-13-4-7-24(40)8-10-39-35(44)26-20-42-29-15-21-5-2-3-6-22(21)16-30(29)45-34-31(42)25(33(26)43)17-27(36)32(34)41-14-9-23(19-41)28-18-37-11-12-38-28/h2-3,5-6,11-12,15-18,20,23-24H,4,7-10,13-14,19H2,1H3,(H,39,44)/t23?,24-/m0/s1

> <INCHI_KEY>
WOQIDNWTQOYDLF-CGAIIQECSA-N

> <FORMULA>
C35H33FN6O3

> <MOLECULAR_WEIGHT>
604.686

> <EXACT_MASS>
604.25981711

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9948362883789413

> <JCHEM_AVERAGE_POLARIZABILITY>
66.20010836956476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-fluoro-N-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-18-oxo-14-[3-(pyrazin-2-yl)pyrrolidin-1-yl]-12-oxa-1-azapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{17,21}]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide

> <JCHEM_LOGP>
3.4832292083333343

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.82357324377756

> <JCHEM_PKA_STRONGEST_BASIC>
9.284112777964204

> <JCHEM_POLAR_SURFACE_AREA>
90.9

> <JCHEM_REFRACTIVITY>
169.69359999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06638

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Quarfloxin

> <SYNONYMS>
Itarnafloxin; Itarnafloxina; Itarnafloxine; Itarnafloxinum; Quarfloxin

$$$$