46203710
  -OEChem-12152013033D

 45 48  0     0  0  0  0  0  0999 V2000
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    3.5546    0.2792    0.1732 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9316   -0.8321    1.2975 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -1.3728   -0.1303 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -1.1194   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372    0.8637    1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    0.7831   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -1.3201    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401    0.5931    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -0.0328   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    0.5264   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -1.6299   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    2.1362   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305    1.8709   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    2.6684   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -0.0444    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -2.9475   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188    1.2869    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639   -1.0677    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291    1.5949    1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743   -0.7600    1.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1568    0.5714    2.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9301   -0.8083   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0325    0.9404    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16044

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC2=C(C=CC=C2N1S(=O)(=O)C1=CC=CC=C1)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N4O2S/c1-14-20-18-16(21-12-10-19-11-13-21)8-5-9-17(18)22(14)25(23,24)15-6-3-2-4-7-15/h2-9,19H,10-13H2,1H3

> <INCHI_KEY>
MAYQIFVKVAUMPD-UHFFFAOYSA-N

> <FORMULA>
C18H20N4O2S

> <MOLECULAR_WEIGHT>
356.44

> <EXACT_MASS>
356.130697074

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9846308953492524

> <JCHEM_AVERAGE_POLARIZABILITY>
37.63956425312794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(benzenesulfonyl)-2-methyl-4-(piperazin-1-yl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.8840582529999996

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.799549806988374

> <JCHEM_POLAR_SURFACE_AREA>
67.23

> <JCHEM_REFRACTIVITY>
97.6135

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$