11979006
  -OEChem-10051721103D

 53 56  0     1  0  0  0  0  0999 V2000
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    7.0839    0.0491   -0.3267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506    0.3882    0.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0399   -0.7339    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    0.5785   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -1.0498    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -0.3179    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3831    0.6598    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5867    0.0361   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   -0.8605    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6863   -1.1836   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -1.8378   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    0.4090    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0225   -1.4300   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -0.2631   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -1.5368   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423    0.7099    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8585   -0.3711   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4590    1.3705   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0594   -0.9469   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9211    1.6174   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3575   -0.7079   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    0.6165   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07875

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)CN(CC(=O)NC2=C(F)C=C(C=C2)N2C=CC=CC2=O)C[C@]1([H])NC(=O)C1=CC=C(Cl)S1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClFN4O4S/c23-19-7-6-18(33-19)22(32)26-16-10-27(11-17(16)29)12-20(30)25-15-5-4-13(9-14(15)24)28-8-2-1-3-21(28)31/h1-9,16-17,29H,10-12H2,(H,25,30)(H,26,32)/t16-,17-/m0/s1

> <INCHI_KEY>
ARAVOODWJJJNBY-IRXDYDNUSA-N

> <FORMULA>
C22H20ClFN4O4S

> <MOLECULAR_WEIGHT>
490.935

> <EXACT_MASS>
490.08778175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006019777598654456

> <JCHEM_AVERAGE_POLARIZABILITY>
47.85572394837919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N-[(3S,4S)-1-({[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]carbamoyl}methyl)-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
1.9872736459999998

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.57657637492636

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.566074119206437

> <JCHEM_PKA_STRONGEST_BASIC>
4.784191824749976

> <JCHEM_POLAR_SURFACE_AREA>
101.98000000000002

> <JCHEM_REFRACTIVITY>
123.8104

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$