Mrv1652306031608232D          

 26 28  0  0  0  0            999 V2000
    4.4025    4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3760    6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9635    7.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9635    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1385    7.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459    5.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3568    3.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1385    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6894    4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315    4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6894    4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038    5.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2769    2.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328    5.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919    2.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    3.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5865    5.0655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749    5.4011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315    4.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038    6.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170    5.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    4.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1019    2.8940    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9190    6.2216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1183    4.9886    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  7  2  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 18 15  2  0  0  0  0
 19 12  2  0  0  0  0
 20 11  2  0  0  0  0
 21 13  2  0  0  0  0
 22  1  1  0  0  0  0
 22 11  1  0  0  0  0
 23  6  1  0  0  0  0
 19 23  1  4  0  0  0
 24  7  1  0  0  0  0
 24 14  1  0  0  0  0
 25 10  1  0  0  0  0
 25 15  1  0  0  0  0
 26 13  1  0  0  0  0
 26 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044584

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)CON=C(C(=O)SC1=NC2=CC=CC=C2S1)C1=CSC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N4O4S3/c1-22-11(20)6-23-19-12(9-7-24-14(16)17-9)13(21)26-15-18-8-4-2-3-5-10(8)25-15/h2-5,7H,6H2,1H3,(H2,16,17)

> <INCHI_KEY>
OAMJLTUHASKYSM-UHFFFAOYSA-N

> <FORMULA>
C15H12N4O4S3

> <MOLECULAR_WEIGHT>
408.47

> <EXACT_MASS>
408.002068404

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
39.7785766757859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-({[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-oxoethylidene]amino}oxy)acetate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.754151264333333

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.040338734124502

> <JCHEM_PKA_STRONGEST_BASIC>
0.773898096534827

> <JCHEM_POLAR_SURFACE_AREA>
113.73000000000002

> <JCHEM_REFRACTIVITY>
110.74649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl ({[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-imino-3H-1,3-thiazol-4-yl)-2-oxoethylidene]amino}oxy)acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl ({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino}oxy)acetate

> <CAS>
246035-38-1

$$$$