491941
  -OEChem-10051722353D

 45 47  0     0  0  0  0  0  0999 V2000
    7.0108    0.5412   -0.4362 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796   -1.0972   -0.3468 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    0.3436    0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819    1.5528    0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5194   -0.8260   -0.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -1.3663    0.2842 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    0.7355    0.7576 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226    1.1356   -2.0458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6532   -0.5192   -0.1572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -1.8915    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -1.2998    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337   -0.8531    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535   -0.4606    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    0.4101    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975    1.2540    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -1.0313    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -1.0154   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203   -0.1940   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353   -0.4784    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260   -0.4624   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -2.8133    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526    2.6388    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473    0.3803   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8274    1.7524   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1302    2.2350   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9056   -0.0129   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1948    1.3421   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -2.5450   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458   -2.5166    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -1.2456    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -1.2183   -2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632   -0.2748    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -0.2463   -2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -3.3654    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -3.0124    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -3.2022   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337    3.2217    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189    3.1453    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006    2.6457    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914    2.4430   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7971    0.5067   -2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282    2.1091   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3158    3.3048   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7002   -0.7505   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2185    1.6958   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
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  8 41  1  0  0  0  0
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 27 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11844

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C(=O)CC1=CC=C(C=C1)C1=CC=CC=N1)C1=NC(C)=C(S1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)

> <INCHI_KEY>
IVZKZONQVYTCKC-UHFFFAOYSA-N

> <FORMULA>
C18H18N4O3S2

> <MOLECULAR_WEIGHT>
402.49

> <EXACT_MASS>
402.082032804

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
41.27159899157975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-[4-(pyridin-2-yl)phenyl]acetamide

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.9712050279999997

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.57515047105046

> <JCHEM_PKA_STRONGEST_BASIC>
4.4246896284708574

> <JCHEM_POLAR_SURFACE_AREA>
106.25

> <JCHEM_REFRACTIVITY>
101.95709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-[4-(pyridin-2-yl)phenyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$