Mrv0541 10011413432D          

 27 28  0  0  0  0            999 V2000
    2.6164    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671    1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520    2.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150    1.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 15  4  2  0  0  0  0
 15 12  1  0  0  0  0
 16  5  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 18  6  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 12  1  0  0  0  0
 20  3  1  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  2  0  0  0  0
 25 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 11  1  0  0  0  0
 26 14  1  0  0  0  0
 27 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4957

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C(\NCCSCC1=CC=C(CN(C)C)O1)N1CCN(C)CC1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H29N5O3S/c1-19(2)12-15-4-5-16(25-15)14-26-11-6-18-17(13-22(23)24)21-9-7-20(3)8-10-21/h4-5,13,18H,6-12,14H2,1-3H3/b17-13+

> <INCHI_KEY>
LBKISORLSHHLLV-GHRIWEEISA-N

> <FORMULA>
C17H29N5O3S

> <MOLECULAR_WEIGHT>
383.509

> <EXACT_MASS>
383.199110509

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.576853389697845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}[(E)-1-(4-methylpiperazin-1-yl)-2-nitroethenyl]amine

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
1.2116459826666648

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.300958460837503

> <JCHEM_POLAR_SURFACE_AREA>
80.71

> <JCHEM_REFRACTIVITY>
116.49779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}[(E)-1-(4-methylpiperazin-1-yl)-2-nitroethenyl]amine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4957

> <NAME>
(E)-N-[2-[[5-(Dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-(4-methylpiperazin-1-yl)-2-nitroethenamine

> <CAS>
102787-23-5

> <TYPES>
Pesticide; Synthetic Compound

$$$$