154731599
  -OEChem-01262315563D

 54 55  0     1  0  0  0  0  0999 V2000
    5.2167    0.4868   -0.8602 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    2.4102   -0.5297 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -1.0881   -0.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    2.4997    0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    1.8245   -1.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923   -0.6489   -1.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    1.5196    0.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818    3.3392    0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    1.5241   -1.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802    3.2949   -1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -2.9247    0.2396 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3613    0.5032    0.4074 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -3.4299    0.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7596   -2.8811    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -1.4480    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -4.9579    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -2.9376   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -1.1655    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    0.1582    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065   -0.4068    1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709   -2.4176   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    1.1995    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988    0.9170    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -0.4497   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241    0.8567    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9920   -1.1177   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    3.4961    0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    1.4954    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2128   -0.4791   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2394    0.8275    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -3.0875   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805   -2.9833    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -3.4970    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -3.4691    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   -5.3599    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -5.3641   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -5.3502   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -3.9430   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -2.2893   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527   -1.9856   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.6136    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -3.0742   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683   -2.4374   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    1.6709    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686    1.4088    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0216   -0.2818    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518   -2.1317   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    4.4659    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    3.4075    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    3.5061    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0738    2.5122    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1436   -0.9981   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1899    1.3245    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    3.7728    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  7 25  1  0  0  0  0
  8 54  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 34  1  0  0  0  0
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 19 22  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 44  1  0  0  0  0
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 24 26  2  0  0  0  0
 25 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02496

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(C=C(C[C@@H](C)NCCOC2=CC=CC=C2OS(O)(=O)=O)C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2O8S2/c1-13(11-14-7-8-17(26-2)18(12-14)29(19,21)22)20-9-10-27-15-5-3-4-6-16(15)28-30(23,24)25/h3-8,12-13,20H,9-11H2,1-2H3,(H2,19,21,22)(H,23,24,25)/t13-/m1/s1

> <INCHI_KEY>
WKSBTBQRYTUUJV-CYBMUJFWSA-N

> <FORMULA>
C18H24N2O8S2

> <MOLECULAR_WEIGHT>
460.52

> <EXACT_MASS>
460.097408089

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007250319134623373

> <JCHEM_AVERAGE_POLARIZABILITY>
45.11473650675973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(2-{[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino}ethoxy)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.33193856360975804

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.92524044497459

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0986649471567

> <JCHEM_PKA_STRONGEST_BASIC>
9.273589769550703

> <JCHEM_POLAR_SURFACE_AREA>
154.24999999999997

> <JCHEM_REFRACTIVITY>
109.6258

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$