5288850
  -OEChem-10051721163D

 48 51  0     1  0  0  0  0  0999 V2000
    0.4949   -0.7893   -1.2421 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    0.9122    0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -1.9259   -2.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883    0.5210   -1.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    2.9293    0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2792    1.9437    0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -1.1843    0.3044 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2517   -0.0982   -0.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -0.0986    1.3361 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5596   -0.7364    2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -2.4236    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -2.2184    2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786    0.3462    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -0.6344   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337    0.6026   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -1.7668   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877    0.6571   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -0.4507   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184   -1.6814   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    0.7988   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    1.7826    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445    1.2445    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3487   -1.0351   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844    0.7545    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815    0.7296   -1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6443    0.6387    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1415    0.6140   -1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731    0.5682   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    0.7657    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -0.5676    2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -0.3374    3.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -3.3024    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -2.5594    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781   -2.4458    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   -2.8451    3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -0.5259    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    1.1035    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185    1.4894   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -2.7289   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472   -2.5599   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4571   -1.4452   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2772   -0.5302    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508   -1.8407    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    0.8362    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594    0.7641   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705    0.6101    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4752    0.5596   -2.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1321    0.4796   -0.8018 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
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
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  9 29  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08213

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(COC2=CC=CC=C2)CCCN1S(=O)(=O)C1=CC2=C(C=C1)N(C)C(=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1

> <INCHI_KEY>
PFAYCUAUBOGVDX-AWEZNQCLSA-N

> <FORMULA>
C20H20N2O5S

> <MOLECULAR_WEIGHT>
400.448

> <EXACT_MASS>
400.10929245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4194152180177072e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
39.404541161696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-5-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3-dihydro-1H-indole-2,3-dione

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.9786066746666666

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.655069713511667

> <JCHEM_POLAR_SURFACE_AREA>
83.99000000000001

> <JCHEM_REFRACTIVITY>
103.30560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$