71495101
  -OEChem-10081911513D

 57 59  0     0  0  0  0  0  0999 V2000
    2.2630   -3.1148    0.3942 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -1.4907   -0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    2.1966   -1.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    2.7212    0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -3.4993   -0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.7755    0.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    1.2334    1.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    0.0684    0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -3.5418   -0.7618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071   -0.1778   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9858    0.6971   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878    0.0455   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367   -1.2133   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080    1.5389    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -2.1239   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2588    2.4108    1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -1.6832   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    1.3198   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -3.0478   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -3.4853    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -3.9307   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    1.6917   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2771    3.1990    2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278    1.6982    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    2.0309   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    2.0442    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    2.3769   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    2.3836   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -4.2639    1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093    2.4245   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655    2.2086   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7291    1.0586    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8981    0.0882   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320    1.3620   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146    2.1749    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    0.8677    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3005    3.1062    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1553    1.7823    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -1.0134   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -4.1637    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -4.9870   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2698    2.5288    3.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1791    3.8165    2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076    3.8604    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -4.5152   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    1.4390    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    2.0323   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    2.0471    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    2.6599   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184   -4.1452    2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -4.0365    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -5.2796    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    1.5168   -1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696    3.2700   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    2.0041   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    3.1136    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499    0.4778    2.3701 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  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  2  0  0  0  0
  4 28  1  0  0  0  0
  4 30  1  0  0  0  0
  7 32  1  0  0  0  0
  7 57  1  0  0  0  0
  8 32  2  0  0  0  0
  9 19  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02842

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC1=C(C(=O)C2=CC=C(OCCC(O)=O)C=C2)C2=C(O1)C=CC(NS(C)(=O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO7S/c1-3-4-5-20-22(18-14-16(24-32(2,28)29)8-11-19(18)31-20)23(27)15-6-9-17(10-7-15)30-13-12-21(25)26/h6-11,14,24H,3-5,12-13H2,1-2H3,(H,25,26)

> <INCHI_KEY>
VPABLERXURTAFT-UHFFFAOYSA-N

> <FORMULA>
C23H25NO7S

> <MOLECULAR_WEIGHT>
459.51

> <EXACT_MASS>
459.135173323

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
48.91391409218384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-(2-butyl-5-methanesulfonamido-1-benzofuran-3-carbonyl)phenoxy]propanoic acid

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.133407263333333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.218312672039119

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.492118255439514

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97059810241914

> <JCHEM_POLAR_SURFACE_AREA>
122.91

> <JCHEM_REFRACTIVITY>
118.2807

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$