Mrv0541 02241205002D          

 16 16  0  0  0  0            999 V2000
   -5.0013   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   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   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0925

> <DATABASE_NAME>
t3db

> <SMILES>
ClCC#CCOC(=O)NC1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)

> <INCHI_KEY>
MCOQHIWZJUDQIC-UHFFFAOYSA-N

> <FORMULA>
C11H9Cl2NO2

> <MOLECULAR_WEIGHT>
258.101

> <EXACT_MASS>
257.001033951

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.082118482874296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chlorobut-2-yn-1-yl N-(3-chlorophenyl)carbamate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.572625834333333

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.861888738622877

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1540766912989158

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
65.25610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
barban

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0925

> <NAME>
Barban

> <CAS>
101-27-9

> <SYNONYMS>
(3-Chlorophenyl)carbamic acid 4-chloro-2-butynyl ester; 2-Butyn-1-ol, 4-chloro-, m-chlorocarbanilate; 2-Butynyl-4-chloro-m-chlorocarbanilate; 4-Chloro-2-butynyl 3-chlorocarbanilate; 4-Chloro-2-butynyl 3-chlorophenylcarbamate; 4-Chloro-2-Butynyl m-chlorocarbanilate; 4-Chloro-2-butynyl m-chlorophenylcarbamate; 4-Chloro-2-butynyl meta-chlorocarbanilate; 4-Chloro-2-butynyl N-(3-chlorophenyl)carbamate; 4-Chloro-2-butynyl-m-chlorocarbanilate; 4-Chloro-2-butynylm-chlorocarbanilate; 4-chlorobut-2-yn-1-yl (3-chlorophenyl)carbamate; 4-Chlorobut-2-ynyl 3-chlorophenylcarbamate; 4-Chlorobut-2-ynyl-m-chlorocarbanilate; Barbamate; Barbanate; Barbane; Carbamic acid, (3-chlorophenyl)-, 4-chloro-2-butynyl ester; Carbanilic acid, m-chloro-, 4-chloro-2-butynyl ester; Carbin; Carbine; Carbyne; Caryne; Caswell No. 068; Chlorinat; Chloro-2-butynyl m-chlorocarbamate; Fisons B25; Karbin; m-Chlorocarbanilic acid, 4-chloro-2-butynyl ester; Neoban; RCRA waste no. U280

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

$$$$