9549257
  -OEChem-03271813433D

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    2.4674   -1.3058    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352   -1.9640   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308   -1.3854   -2.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -0.5565    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937   -0.0221    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -0.4851   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135    0.8138    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -0.1526   -2.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1970    1.1544   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    0.6776   -1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07848

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](N1CC[C@H](NS(=O)(=O)C2=CC3=C(N2)C=CC(Cl)=C3)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClN4O5S/c1-12(18(25)23-6-8-29-9-7-23)24-5-4-16(19(24)26)22-30(27,28)17-11-13-10-14(20)2-3-15(13)21-17/h2-3,10-12,16,21-22H,4-9H2,1H3/t12-,16-/m0/s1

> <INCHI_KEY>
BHNMMFGOJRIAEZ-LRDDRELGSA-N

> <FORMULA>
C19H23ClN4O5S

> <MOLECULAR_WEIGHT>
454.928

> <EXACT_MASS>
454.107768263

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.87012660649621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.2824908553333345

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.396650441530234

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.624328295878975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148458415758664

> <JCHEM_POLAR_SURFACE_AREA>
111.81

> <JCHEM_REFRACTIVITY>
109.86769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1H-indole-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$