11395145
  -OEChem-10051721083D

 46 48  0     0  0  0  0  0  0999 V2000
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   -1.6039   -0.4111   -3.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    1.9303   -2.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843    3.6103    1.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -4.2608    1.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4110   -1.4408    1.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396   -3.4696   -0.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    0.3528   -1.3949 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -0.5344   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    0.7750   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034    1.3096   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254   -0.7651   -1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -1.4834   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268    1.5589    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    2.5943   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -0.0806   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619   -2.4185    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    2.8459    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    3.3536    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514    0.8137    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -1.4167   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073   -3.4057    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    0.3534    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -1.8769    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257   -0.9918    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    3.0344    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9235   -0.4820    2.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855   -1.6380   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -0.9337   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -2.0972   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    1.1146    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    3.0177   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -1.8220    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -2.9884    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    4.3536    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753    1.8630    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -2.1206   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368    1.0942    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688   -2.9263    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883    3.7785    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    2.8284    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    2.1504    2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -4.9127    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6119   -1.0115    3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5047    0.2954    2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1293   -0.0635    3.5358 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
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 22  1  0  0  0  0
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  6 25  1  0  0  0  0
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 27 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07724

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N1C=C(CCC(O)=O)C2=CC(OC)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)

> <INCHI_KEY>
YMPALHOKRBVHOJ-UHFFFAOYSA-N

> <FORMULA>
C19H19NO6S

> <MOLECULAR_WEIGHT>
389.422

> <EXACT_MASS>
389.093308035

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996898821133446

> <JCHEM_AVERAGE_POLARIZABILITY>
39.55498779096634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-methoxy-1-(4-methoxybenzenesulfonyl)-1H-indol-3-yl]propanoic acid

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.768356254999999

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.491661520214525

> <JCHEM_PKA_STRONGEST_BASIC>
-4.539585010173028

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
98.9998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$