Mrv1572004161621552D          

 17 18  0  0  0  0            999 V2000
    0.1743   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.6910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM000908

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C1\SCCN1CC1=CC=CC=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2S/c14-13(15)9-11-12(6-7-16-11)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2/b11-9-

> <INCHI_KEY>
TULKOBWQIRTXSH-LUAWRHEFSA-N

> <FORMULA>
C11H12N2O2S

> <MOLECULAR_WEIGHT>
236.29

> <EXACT_MASS>
236.061948808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.69322176249236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-benzyl-2-(nitromethylidene)-1,3-thiazolidine

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
2.584111872

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8518982961458126

> <JCHEM_POLAR_SURFACE_AREA>
49.06

> <JCHEM_REFRACTIVITY>
74.88759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-benzyl-2-(nitromethylidene)-1,3-thiazolidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1051

> <NAME>
(2E)-3-Benzyl-2-(nitromethylidene)-1,3-thiazolidine

> <CAS>
94776-91-7

> <SYNONYMS>
(2e)-3-Benzyl-2-(nitromethylidene)-1,3-thiazolidine; 2-(Nitromethylene)-3-(phenylmethyl)thiazolidine; 3-Benzyl-2-nitromethylenethiazolidine

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Nitromethylene; Synthetic Compound; Human Neurotoxin

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