3055171
  -OEChem-10061700063D

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   -2.0815    2.4517    2.2868 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -0.6033    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    1.0141   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -0.4302    1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611   -2.1160    1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1382    1.0435   -0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -0.4864   -0.6632 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7148   -1.7418    2.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628    1.9429   -2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    0.4640    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -1.9185   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2292    2.3316    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -0.1097    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06538

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MQTUXRKNJYPMCG-CYBMUJFWSA-N/SDF?record_type=3d

> <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

$$$$