216235
  -OEChem-10051720513D

 44 47  0     0  0  0  0  0  0999 V2000
   -1.8752    3.1540    0.1004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -1.2688    1.6986 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -1.7591   -2.4588 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741    2.3553   -0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2482    0.6548    0.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178    0.4026    0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -1.5697    2.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -2.0114    2.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175    0.3869    0.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    0.4242    1.9042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193    1.1454   -0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928   -0.3856   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -0.6931   -1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -1.3778   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859   -1.6280    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -1.2470   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.9060   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -0.4483   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161    1.1641   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866    0.1929    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927   -1.0900    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -2.7587    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -2.3898   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335    2.0256    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -2.5372   -1.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    0.9637    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755    2.0784    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    2.1499   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    3.1605   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -1.7233   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -0.0609   -2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    1.6846   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372   -1.8411    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960   -3.3679    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903   -2.7381    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471   -3.2682   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745   -2.8136   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680    1.0210    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571    2.6818    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321    2.2082   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767   -3.0637   -2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8460    2.9562   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453    4.1569   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611    3.1811   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 26  1  0  0  0  0
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 22 35  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06268

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3

> <INCHI_KEY>
PHWXUGHIIBDVKD-UHFFFAOYSA-N

> <FORMULA>
C18H15ClN2O6S2

> <MOLECULAR_WEIGHT>
454.905

> <EXACT_MASS>
454.006005309

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5638940237632364

> <JCHEM_AVERAGE_POLARIZABILITY>
43.11652205296744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.091685922

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.79702315220022

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.888396783539142

> <JCHEM_PKA_STRONGEST_BASIC>
0.7451227872767747

> <JCHEM_POLAR_SURFACE_AREA>
107.73

> <JCHEM_REFRACTIVITY>
105.80450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$