23648971
  -OEChem-09151813093D

 56 58  0     0  0  0  0  0  0999 V2000
   -1.8185   -1.7528    0.3408 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3399    4.7082    1.1978 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -1.2277    1.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061   -2.9517   -0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285   -0.1860    2.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -3.2455   -0.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520   -1.9317    1.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532    3.1089   -1.2264 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458    2.0157    1.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    2.5458   -0.1024 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726    4.8468   -0.5540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -0.4499   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495   -0.6714   -1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795    0.7928   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    1.8391   -1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926    0.3749   -2.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291    1.6301   -2.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696   -2.0027   -2.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449   -1.1278    2.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0615    3.5197   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958   -1.5610    2.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    2.9747    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    0.6867    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057   -0.8943    1.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    4.3044    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -0.0413    1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    0.0840   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    5.2051    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -1.9581    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -1.3611    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -1.2356   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -4.0066   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -5.4314   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -6.6008   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983    0.9586    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    0.2303   -3.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251    2.4370   -3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722   -1.9382   -3.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585   -2.3701   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -2.7369   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   -2.7376    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    3.8733   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2660   -1.2807    3.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831   -2.6513    2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605   -1.1767    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2840   -1.1882    2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262    0.1965    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779    2.3655    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    0.4106    2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    0.6057   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    6.2721    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -1.9191    1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -1.6522   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770   -3.8430   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -3.7116   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -7.6380   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB06321

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)NS(=O)(=O)C1=CC(NC2=NC=C(F)C(NC3=CC=C(OCC#C)C=C3)=N2)=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C23H22FN5O4S/c1-4-12-33-18-10-8-16(9-11-18)26-22-19(24)14-25-23(28-22)27-17-7-6-15(3)20(13-17)34(31,32)29-21(30)5-2/h1,6-11,13-14H,5,12H2,2-3H3,(H,29,30)(H2,25,26,27,28)

> <INCHI_KEY>
IGLNXKVGKIFNBQ-UHFFFAOYSA-N

> <FORMULA>
C23H22FN5O4S

> <MOLECULAR_WEIGHT>
483.52

> <EXACT_MASS>
483.137653545

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
48.81690460022342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{5-[(5-fluoro-4-{[4-(prop-2-yn-1-yloxy)phenyl]amino}pyrimidin-2-yl)amino]-2-methylbenzenesulfonyl}propanamide

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
4.224540587000001

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.38743328574126

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.239102240253809

> <JCHEM_PKA_STRONGEST_BASIC>
1.9001874307614268

> <JCHEM_POLAR_SURFACE_AREA>
122.31

> <JCHEM_REFRACTIVITY>
125.6059

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{5-[(5-fluoro-4-{[4-(prop-2-yn-1-yloxy)phenyl]amino}pyrimidin-2-yl)amino]-2-methylbenzenesulfonyl}propanamide

> <JCHEM_VEBER_RULE>
0

$$$$