Mrv0541 02241204132D          

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   -0.8101   -2.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8101   -4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8903   -3.8586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -4.4823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D0945

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3

> <INCHI_KEY>
JLQUFIHWVLZVTJ-UHFFFAOYSA-N

> <FORMULA>
C20H32N2O3S

> <MOLECULAR_WEIGHT>
380.545

> <EXACT_MASS>
380.21336359

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.87563539696951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-[(dibutylamino)sulfanyl]-N-methylcarbamate

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
5.161497286

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.3820196135487683

> <JCHEM_POLAR_SURFACE_AREA>
42.010000000000005

> <JCHEM_REFRACTIVITY>
106.19

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbosulfan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0945

> <NAME>
Carbosulfan

> <CAS>
55285-14-8

> <SYNONYMS>
Advantage; Caswell No. 463C; Dibutylaminosulfenylcarbofuran; Marshal; Marshal 10G; Marshal/suscon; Marshall; Marshall 10G; Posse; RCRA waste no. P189; Sheriff

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Carbamate; Synthetic Compound

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