Mrv1652306031609302D          

 18 19  0  0  0  0            999 V2000
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    4.3727    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  2  0  0  0  0
 17 12  2  0  0  0  0
 18  1  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045620

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=CC2=C(CC(=O)N2C(=O)CCl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10ClNO4/c1-18-12(17)8-3-2-7-5-10(15)14(9(7)4-8)11(16)6-13/h2-4H,5-6H2,1H3

> <INCHI_KEY>
XTJVECSKUSTBFN-UHFFFAOYSA-N

> <FORMULA>
C12H10ClNO4

> <MOLECULAR_WEIGHT>
267.67

> <EXACT_MASS>
267.0298355

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.48645686901265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 1-(2-chloroacetyl)-2-oxo-2,3-dihydro-1H-indole-6-carboxylate

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.2418692696666667

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.384657548511253

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.042002526033976

> <JCHEM_PKA_STRONGEST_BASIC>
-3.630047118435534

> <JCHEM_POLAR_SURFACE_AREA>
63.68000000000001

> <JCHEM_REFRACTIVITY>
64.14850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 1-(2-chloroacetyl)-2-oxo-3H-indole-6-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(2-Chloro-acetyl)-2-oxo-2,3-dihydro-1H-indole-6-carboxylic acid methyl ester

$$$$