16040261
  -OEChem-10051721093D

 52 55  0     1  0  0  0  0  0999 V2000
    3.5394   -5.5381   -0.6407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    3.1139   -1.2041 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -2.6092   -0.8023 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728    0.3268    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0826    1.1477   -0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.3071   -0.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994    2.9538   -2.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4344    2.8243   -1.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213   -1.0713   -0.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    1.9428    0.7607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    0.5371   -0.6717 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    0.7529    1.1903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206    2.7475    0.1494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3876    3.7251    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726    3.0209    1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521    0.5959    1.3047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8771    1.3982    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317    0.2580    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759    1.0708    2.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770   -1.4857   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520   -2.1247    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132   -2.7827   -1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310   -3.3989    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121    1.7673   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -0.0642    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -1.5239    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203   -2.1793    1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373   -3.5888    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931   -3.9583   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720    2.8975    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1546    3.2256    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217   -0.2294    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    2.2467   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6003    0.2432    2.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    1.8530    2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9724   -0.7038   -2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB07804

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)C2=NNC(=N2)C2=CC=C(Cl)S2)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21ClN6O5S2/c1-10(15(25)23-6-8-29-9-7-23)24-5-4-11(16(24)26)22-31(27,28)17-19-14(20-21-17)12-2-3-13(18)30-12/h2-3,10-11,22H,4-9H2,1H3,(H,19,20,21)/t10-,11-/m0/s1

> <INCHI_KEY>
FKCQUVAGEOSYRU-QWRGUYRKSA-N

> <FORMULA>
C17H21ClN6O5S2

> <MOLECULAR_WEIGHT>
488.969

> <EXACT_MASS>
488.070336899

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4037030149359262

> <JCHEM_AVERAGE_POLARIZABILITY>
47.32666544649125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1H-1,2,4-triazole-3-sulfonamide

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.3588024866666666

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.468642073705967

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.170679596694405

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5030760294332186

> <JCHEM_POLAR_SURFACE_AREA>
137.59000000000003

> <JCHEM_REFRACTIVITY>
123.4868

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$