BRK
  Mrv0541 02241213272D          

 25 27  0  0  0  0            999 V2000
   -3.9133    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1988    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    2.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843    1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -0.2440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930    0.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   -1.0287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565   -1.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384   -1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -2.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -2.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07488

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07488

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{4-Amino-2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl}(4-methoxyphenyl)methanone

$$$$