9549258
  -OEChem-10051721103D

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    3.1202    1.5233    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125    1.1807   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6037   -1.5304   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186   -1.9038    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07844

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)C2=CC3=C(S2)C=C(Cl)C=C3)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-10-13-2-3-14(20)11-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1

> <INCHI_KEY>
PHLKBODTBJLXRD-WFASDCNBSA-N

> <FORMULA>
C19H22ClN3O5S2

> <MOLECULAR_WEIGHT>
471.978

> <EXACT_MASS>
471.068939916

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.024109295159117285

> <JCHEM_AVERAGE_POLARIZABILITY>
45.96786809151574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.1364586216666674

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.951117756834934

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.607216685630412

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148451883380851

> <JCHEM_POLAR_SURFACE_AREA>
96.02000000000001

> <JCHEM_REFRACTIVITY>
112.02789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$