137355584
  -OEChem-09082317553D

 53 55  0     1  0  0  0  0  0999 V2000
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   -4.2872   -1.2444    1.5850 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215    3.7337    0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    4.8622    0.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -0.1380   -1.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    1.6651    2.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316   -1.3277    1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331   -2.0159   -1.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633   -2.9269   -0.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601    0.9587    0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   -1.8601   -0.9510 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552    1.6594    0.0805 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4971    2.6659   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466    0.6774   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    0.1378   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    1.0436    1.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -0.3362    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    0.2046    1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503    0.1185    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474    0.3314   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536   -1.1509    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    5.0626   -1.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187   -0.1858    2.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549   -0.7868    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520   -0.5736   -1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557   -1.1328   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370   -2.6925   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -2.0852    2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727   -2.3162   -2.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722   -3.3024   -2.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -3.1667    2.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057    2.2157    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    3.0270   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    2.2668   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957    0.3940    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    0.7379   -2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    5.9930   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    5.2795   -2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    4.4827   -2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    0.0748    3.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501   -0.7969   -3.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095   -1.7701   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955   -1.4168    3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -2.5507    1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952   -3.0330   -2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -2.8058   -3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563   -1.4301   -3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -3.8073   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2919   -2.5166   -3.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8856   -4.0332   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926   -3.8323    2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222   -2.7277    3.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262   -3.7609    3.6342 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
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 31 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18075

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC(=CC=C1OC)[C@@H](CS(C)(=O)=O)N1C(=O)C2=CSC(NC(C)=O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O7S2/c1-5-29-16-8-12(6-7-15(16)28-3)14(10-31(4,26)27)22-19(24)13-9-30-18(21-11(2)23)17(13)20(22)25/h6-9,14H,5,10H2,1-4H3,(H,21,23)/t14-/m1/s1

> <INCHI_KEY>
PRSNGWLHNWGOKD-CQSZACIVSA-N

> <FORMULA>
C20H22N2O7S2

> <MOLECULAR_WEIGHT>
466.52

> <EXACT_MASS>
466.086843404

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.011025217352623866

> <JCHEM_AVERAGE_POLARIZABILITY>
46.43090881565979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methanesulfonylethyl]-4,6-dioxo-4H,5H,6H-thieno[3,4-c]pyrrol-1-yl}acetamide

> <JCHEM_LOGP>
1.2566455376666676

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.71321151293177

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9519127713099245

> <JCHEM_POLAR_SURFACE_AREA>
119.07999999999998

> <JCHEM_REFRACTIVITY>
115.36539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-{5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methanesulfonylethyl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$