5288259
  -OEChem-10051719433D

 61 63  0     1  0  0  0  0  0999 V2000
    5.3677    0.9930   -2.2687 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   -1.5363    0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087   -1.3982   -1.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632    2.8783   -0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    2.5863   -1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165   -0.1578    0.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    2.7709    0.7416 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    3.4903    0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    3.9325    0.4795 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -2.9010    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -3.9753    1.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981   -3.9424    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -5.0277    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -1.6917    1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448   -2.4885   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -0.9725    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    0.0369   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -1.3181    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -1.0628   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    0.7009   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850   -0.6541   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    0.3553   -1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520    0.5255   -0.3824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7332    0.2440    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0659   -1.2420    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    2.0228   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3406   -1.9705   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696    2.5132   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6580   -3.4394   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    3.2372    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    3.5341    2.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471    3.9572    1.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -3.9884    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5964   -3.9589   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -3.9801    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -5.9068    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949   -5.3643   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112   -1.9883    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -0.9983    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -3.3464   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -2.0481   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444    0.3297   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -2.0893    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191    1.4887   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358   -0.9202   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516    0.0543    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    0.2070   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447    0.6948    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834    0.7429   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553   -1.7432    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9547   -1.3165    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742   -1.9081   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01858

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CCCC)(NC(=O)OCC1(CC2=CC=C(F)C=C2)CCC1)C(=O)C(=O)NC1=CC=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1

> <INCHI_KEY>
QTPYRNAKLBXKNP-SFHVURJKSA-N

> <FORMULA>
C23H29FN4O4

> <MOLECULAR_WEIGHT>
444.4992

> <EXACT_MASS>
444.217283641

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011289459915902973

> <JCHEM_AVERAGE_POLARIZABILITY>
46.27953873225495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-[(4-fluorophenyl)methyl]cyclobutyl}methyl N-[(2S)-1-oxo-1-[(1H-pyrazol-5-yl)carbamoyl]hexan-2-yl]carbamate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
4.712304077666667

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.131026598349614

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.941533407883957

> <JCHEM_PKA_STRONGEST_BASIC>
2.363671271455002

> <JCHEM_POLAR_SURFACE_AREA>
113.17999999999998

> <JCHEM_REFRACTIVITY>
117.70819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$