503535
  -OEChem-10051720193D

 48 50  0     0  0  0  0  0  0999 V2000
    1.1417    0.5245   -1.8290 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346    0.4897    1.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    0.9354   -3.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    1.4687   -2.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    1.4418    0.7520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    2.8180    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    1.0763    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    3.7489    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    3.1355    2.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100    0.3902    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    0.8241    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253    0.9671   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    0.5015   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -0.9832    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    0.1660    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -1.7481    1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -1.4732   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    1.1502   -2.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -3.5564   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -3.0451    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -2.7703   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931   -1.1630    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    1.1706    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319   -1.4880    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287    0.8457    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -4.9432   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -0.4837    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    2.9563    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    4.7876    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    3.6968   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    3.5744   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817    2.4613    3.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    4.1610    2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706    3.0362    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    0.8650    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -1.3577    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -0.8787   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -3.6468    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -3.1578   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -1.9580    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    2.2120   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -2.5229    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    1.6275    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591   -5.3890   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392   -4.9330   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097   -5.5939    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8420   -0.7366    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    1.0658   -4.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
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  5  6  1  0  0  0  0
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  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
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  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
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 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03647

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N(C(=O)C1=CC=C(C)C=C1)C1=C(SC(=C1)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)

> <INCHI_KEY>
LRHXIDOGMBZJFN-UHFFFAOYSA-N

> <FORMULA>
C22H21NO3S

> <MOLECULAR_WEIGHT>
379.472

> <EXACT_MASS>
379.124214233

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996383312738532

> <JCHEM_AVERAGE_POLARIZABILITY>
40.770158426899286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenyl-3-[N-(propan-2-yl)4-methylbenzamido]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
5.430396788666668

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5584681270216967

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8810117010180756

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
107.98240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$