399618
  -OEChem-10051721033D

 42 44  0     0  0  0  0  0  0999 V2000
    0.6893   -0.3199    0.1471 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5316   -2.2112    0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4437   -0.3634   -0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720    2.8833    0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246   -0.8099    0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    1.4394    0.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    3.4712   -0.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    1.3215    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556    0.6802    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    1.6943    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329   -0.6955    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615    0.1486    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    2.1178    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490    0.1421   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    0.2463    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -1.6730    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760    0.3924   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -1.2640    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486   -0.8301   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615   -0.7258    1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0930   -0.4726   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5412   -1.5612    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2604    0.5041   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917   -2.7174   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2360   -1.3972    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -1.7621    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    0.4741   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    0.6593    2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372   -2.5246    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    1.1552   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -1.2052   -2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522   -1.0595    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1289   -2.3550    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6847    1.3499   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    4.0124   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373    4.0187   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4604   -1.9327   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939   -3.2369   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668   -3.4598   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0432   -2.3665   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2846   -1.1496    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1132   -1.4338    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  2  0  0  0  0
 15 28  1  0  0  0  0
 16 22  1  0  0  0  0
 16 29  1  0  0  0  0
 17 23  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07488

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1)\N=C1\NC(N)=C(S1)C(=O)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N3O3S/c1-23-13-7-3-11(4-8-13)15(22)16-17(19)21-18(25-16)20-12-5-9-14(24-2)10-6-12/h3-10H,19H2,1-2H3,(H,20,21)

> <INCHI_KEY>
XQKUGFIWKSKCDL-UHFFFAOYSA-N

> <FORMULA>
C18H17N3O3S

> <MOLECULAR_WEIGHT>
355.411

> <EXACT_MASS>
355.099062115

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002632791059812621

> <JCHEM_AVERAGE_POLARIZABILITY>
38.29775632710749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-5-(4-methoxybenzoyl)-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-4-amine

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.1808966119999997

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.489849207066337

> <JCHEM_PKA_STRONGEST_BASIC>
3.7739162626863005

> <JCHEM_POLAR_SURFACE_AREA>
85.94

> <JCHEM_REFRACTIVITY>
110.56850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$