135419190
  -OEChem-03172212033D

 46 46  0     0  0  0  0  0  0999 V2000
    5.5607   -1.3938   -0.5362 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761    0.2698   -0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192    0.0439    1.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    1.2342   -2.2005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631    2.6112    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   -2.4014   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    1.1781    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -1.2133    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    0.0795    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132    2.9742   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201    3.6206    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430    2.7963    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -3.7296   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -2.5411    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -2.3751   -1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    0.9840    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -1.4073    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -0.3087    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -0.5118    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -0.0853   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082   -0.4666    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011    0.6422   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    2.4527   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386    2.7379   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    4.0457   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    3.5728   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    3.5099    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    4.6467    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    2.4976    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585    2.2286    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    3.8494    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -3.8651    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211   -3.8060   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595   -4.5931   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993   -1.7160    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -2.5576    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463   -3.4682    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -1.6242   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -2.1858   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -3.3404   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474    1.7965    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994   -2.3839    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    0.4091   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013   -1.1117    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    0.6247    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509   -0.1444    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  9  1  0  0  0  0
  2 43  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 22  3  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16776

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(=C(\C#N)C(S)=N)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2OS/c1-17(2,3)13-8-11(7-12(10-19)16(20)22)9-14(15(13)21)18(4,5)6/h7-9,21H,1-6H3,(H2,20,22)/b12-7+

> <INCHI_KEY>
XRZYELWZLNAXGE-KPKJPENVSA-N

> <FORMULA>
C18H24N2OS

> <MOLECULAR_WEIGHT>
316.46

> <EXACT_MASS>
316.160934575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002242340508736951

> <JCHEM_AVERAGE_POLARIZABILITY>
36.20352120506419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-cyano-3-(3,5-di-tert-butyl-4-hydroxyphenyl)prop-2-enimidothioic acid

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
4.902040279303112

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.50664818050897

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3853601649004164

> <JCHEM_PKA_STRONGEST_BASIC>
10.189531054424775

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
106.31200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$