V25
  Mrv0541 02241214152D          

 22 23  0  0  0  0            999 V2000
    2.1970    9.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095    8.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    8.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095    7.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    6.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    7.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    8.0812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    8.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185    8.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185    9.0638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1329    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474    8.2388    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1329    7.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185    6.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    7.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    6.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    5.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    5.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505    5.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165    5.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234    5.5202    0.0000 N   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  3  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08691

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(\C(=C/N)C#N)C2=C(N1C)C(Cl)=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-

> <INCHI_KEY>
CXJCGSPAPOTTSF-VURMDHGXSA-N

> <FORMULA>
C15H13Cl2N3O2

> <MOLECULAR_WEIGHT>
338.189

> <EXACT_MASS>
337.038482089

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0805044982915254e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
32.76643760853564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-[(1E)-2-amino-1-cyanoeth-1-en-1-yl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.008870693000001

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0336312721314123

> <JCHEM_POLAR_SURFACE_AREA>
81.03999999999999

> <JCHEM_REFRACTIVITY>
86.60220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08691

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate

$$$$