18376177
  -OEChem-10051722493D

 56 59  0     1  0  0  0  0  0999 V2000
   -3.4411    0.0936    1.5762 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    1.3165    2.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591   -1.0921    2.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462   -2.3303    0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654   -1.2495    0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384   -0.8710    2.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386   -0.2923    0.4019 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.6488    2.0365   -0.4395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091    2.1055   -0.2783 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    2.2243    0.7356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    0.7525   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -1.6467   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141    1.0935   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -2.1483   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549    0.4621    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    1.2141   -1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    1.2876    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -2.0057    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782   -2.7560   -1.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    1.7233   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    1.5290   -1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    1.6025    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163   -0.5390   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -2.4709    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366    1.7568    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   -3.2211   -2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451   -3.0786   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235   -0.2195   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0262    1.1056   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616    2.1826   -1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    2.4878   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576   -2.1854    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285    2.4997    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -1.3668    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    1.6816   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    0.4462   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213   -1.6342   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -2.3722    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    1.0644   -2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    1.2070    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   -1.5622    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -2.8751   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673    1.6071   -2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    1.7454    1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916   -1.5735   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705    2.5890    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676   -3.6995   -3.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -3.4773   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1562   -0.9839   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8847    1.4067   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    2.0712   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6054    2.6733   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -1.6454   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105   -3.1764    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630    2.6963    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413   -0.7158    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB12623

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)COC1=CC=CC(CN(CC2=CC=C(C=C2)N2C=CC=N2)S(=O)(=O)C2=CC=CN=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30)

> <INCHI_KEY>
MFFBXYNKZHTCEY-UHFFFAOYSA-N

> <FORMULA>
C24H22N4O5S

> <MOLECULAR_WEIGHT>
478.52

> <EXACT_MASS>
478.131090998

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
48.11085526700132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-3-sulfonamido)methyl]phenoxy}acetic acid

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.3323559545425896

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.110374595990866

> <JCHEM_PKA_STRONGEST_BASIC>
2.109462059703488

> <JCHEM_POLAR_SURFACE_AREA>
114.61999999999999

> <JCHEM_REFRACTIVITY>
125.98709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(N-{[4-(pyrazol-1-yl)phenyl]methyl}pyridine-3-sulfonamido)methyl]phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$