17749728
  -OEChem-10051721013D

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    0.1687   -2.8551   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5729   -2.9878   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -2.2945   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9396    0.2217   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    1.2530   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    2.8589    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    2.1592   -1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    3.7652   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    3.4152   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07369

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C1=CC(Cl)=CC=C1)S(=O)(=O)C1=CC2=C(CC3=C(C)C(C)=C(C)N3)C(=O)N=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClN3O3S/c1-13-14(2)22(25-15(13)3)12-20-19-11-18(8-9-21(19)26-23(20)28)31(29,30)27(4)17-7-5-6-16(24)10-17/h5-11,25H,12H2,1-4H3

> <INCHI_KEY>
YMJLSOJLEXWATP-UHFFFAOYSA-N

> <FORMULA>
C23H22ClN3O3S

> <MOLECULAR_WEIGHT>
455.957

> <EXACT_MASS>
455.107039982

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.684455990727094e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
47.222579637037015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.7664637873333335

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.21022104872834

> <JCHEM_PKA_STRONGEST_BASIC>
-0.061226525544367215

> <JCHEM_POLAR_SURFACE_AREA>
82.6

> <JCHEM_REFRACTIVITY>
126.45069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$