Mrv1652306131722012D          

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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06538

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=C2C[C@H](COC2=C(F)C=C1)N(C1CCC1)C1CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/t13-/m1/s1

> <INCHI_KEY>
MQTUXRKNJYPMCG-CYBMUJFWSA-N

> <FORMULA>
C18H23FN2O2

> <MOLECULAR_WEIGHT>
318.392

> <EXACT_MASS>
318.174356152

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.10353022801436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(dicyclobutylamino)-8-fluoro-3,4-dihydro-2H-1-benzopyran-5-carboxamide

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.7474832829999998

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.23054170425625

> <JCHEM_PKA_STRONGEST_BASIC>
8.79755152861938

> <JCHEM_POLAR_SURFACE_AREA>
55.56000000000001

> <JCHEM_REFRACTIVITY>
86.43930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
robalzotan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06538

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Robalzotan

> <SYNONYMS>
(R)-3-(Dicyclobutylamino)-8-fluoro-5-chromancarboxamide; Robalzotan

$$$$