FSP
  Mrv0541 02231215462D          

 33 35  0  0  0  0            999 V2000
    2.7401   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256   -2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -0.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5967    0.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -1.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    3.7928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -1.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    0.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -1.1840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553   -1.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5 31  1  0  0  0  0
  5 33  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 31  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01858

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB01858

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01501

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[1-(4-Fluorobenzyl)Cyclobutyl]Methyl (1s)-1-[Oxo(1h-Pyrazol-5-Ylamino)Acetyl]Pentylcarbamate

$$$$