CNQ
Mrv0541 02231216592D
20 22 0 0 0 0 999 V2000
-2.2909 -1.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5764 -1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8620 -1.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8620 -0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5764 0.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2909 -0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1475 -1.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 -1.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 -0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1475 0.0764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5764 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2909 1.3139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8620 1.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 0.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9959 1.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7104 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7104 0.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9959 -0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4249 1.3139 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 10 2 0 0 0 0
5 6 2 0 0 0 0
5 11 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
M END
> <DATABASE_ID>
DB03509
> <DATABASE_NAME>
drugbank
> <SMILES>
NC(=O)C1=CC=CC2=NC=C(N=C12)C1=CC=C(Cl)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)
> <INCHI_KEY>
InChIKey=FLYGLPYJEQPCFY-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
28.685411528559218
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_EXACT_MASS>
283.051239664
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C15H10ClN3O
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-(4-chlorophenyl)quinoxaline-5-carboxamide
> <ALOGPS_LOGP>
2.69
> <JCHEM_LOGP>
2.7868390283333335
> <ALOGPS_LOGS>
-4.38
> <JCHEM_MASS>
283.712
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.09662654596595
> <JCHEM_PKA_STRONGEST_BASIC>
0.22172554068994532
> <JCHEM_POLAR_SURFACE_AREA>
68.87
> <JCHEM_REFRACTIVITY>
76.0978
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.19e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(4-chlorophenyl)quinoxaline-5-carboxamide
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB03509
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide
$$$$