42628063
  -OEChem-10051721153D

 52 55  0     1  0  0  0  0  0999 V2000
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   -2.9835   -0.6153   -2.8909 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3639    0.1491   -1.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -2.5373    0.1147 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.9021   -0.4399    0.3074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -1.5606   -0.8698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2463    0.9392    0.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -1.4176    0.7195 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3175   -2.8397    0.3207 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5783   -1.1953    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698   -3.4396   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037   -2.6598   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -2.0761    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125    0.7477    0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    1.6658    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -0.9346   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435    2.8950    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605   -0.4725   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -0.7802    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812    0.2984    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5775    0.1439   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682   -0.1635    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5477    3.4726    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8653    2.6627   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3327    0.8222   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4118    1.6541    1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5862    1.5519   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5541    2.2711    1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6703    2.2220    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284   -1.3662    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780   -2.8955   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -0.4605    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949   -0.8381   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -3.4285   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912   -4.4655    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -2.2015   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -3.7181   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142   -0.6021   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -1.6370   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    3.3642    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824   -1.1189    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08143

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(F)CN(CC(=O)NC2=CC=C(C=C2F)N2C=CC=CC2=O)C[C@]1([H])NC(=O)C1=CC=C(Cl)S1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19ClF2N4O3S/c23-19-7-6-18(33-19)22(32)27-17-11-28(10-15(17)25)12-20(30)26-16-5-4-13(9-14(16)24)29-8-2-1-3-21(29)31/h1-9,15,17H,10-12H2,(H,26,30)(H,27,32)/t15-,17-/m0/s1

> <INCHI_KEY>
SXIYSYYSKHUTQQ-RDJZCZTQSA-N

> <FORMULA>
C22H19ClF2N4O3S

> <MOLECULAR_WEIGHT>
492.926

> <EXACT_MASS>
492.083445301

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0004984290775093093

> <JCHEM_AVERAGE_POLARIZABILITY>
46.321793387776786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.8783654199999997

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.696502453082607

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.567107991257393

> <JCHEM_PKA_STRONGEST_BASIC>
3.7209881420575517

> <JCHEM_POLAR_SURFACE_AREA>
81.75

> <JCHEM_REFRACTIVITY>
122.11829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$