Mrv1652306031608282D          

 17 17  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  4  0  0  0
 12  9  1  4  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044684

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)=NC(S)=NC1=C(C)C=CC(=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N3O3S/c1-6-3-4-8(13(15)16)5-9(6)12-10(17)11-7(2)14/h3-5H,1-2H3,(H2,11,12,14,17)

> <INCHI_KEY>
CDPXNPNSPNMGCJ-UHFFFAOYSA-N

> <FORMULA>
C10H11N3O3S

> <MOLECULAR_WEIGHT>
253.28

> <EXACT_MASS>
253.0521124

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.425845023749268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(2-methyl-5-nitrophenyl)thio(carbonoimidyl)]imino}ethan-1-ol

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.994196361666666

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.888620365019687

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6965283056854075

> <JCHEM_PKA_STRONGEST_BASIC>
-0.01545796812401079

> <JCHEM_POLAR_SURFACE_AREA>
90.76999999999998

> <JCHEM_REFRACTIVITY>
68.9333

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(2-methyl-5-nitrophenyl)thio(carbonoimidyl)]imino}ethanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-[(2-methyl-5-nitrophenyl)carbamothioyl]acetamide

> <CAS>
72621-59-1

$$$$