Mrv1652304272018482D
13 14 0 0 0 0 999 V2000
-0.4125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 1.4290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 2.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 13 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 8 2 0 0 0 0
6 9 2 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005712
> <DATABASE_NAME>
CDB
> <SMILES>
CCOC1=NC=NC2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O/c1-2-13-10-8-5-3-4-6-9(8)11-7-12-10/h3-7H,2H2,1H3
> <INCHI_KEY>
KHYIWRGNPLBXDS-UHFFFAOYSA-N
> <FORMULA>
C10H10N2O
> <MOLECULAR_WEIGHT>
174.203
> <EXACT_MASS>
174.07931295
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
18.302383476784705
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-ethoxyquinazoline
> <ALOGPS_LOGP>
2.41
> <JCHEM_LOGP>
2.218656757333333
> <ALOGPS_LOGS>
-2.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
2.5199984518657583
> <JCHEM_POLAR_SURFACE_AREA>
35.010000000000005
> <JCHEM_REFRACTIVITY>
50.3258
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.56e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-ethoxyquinazoline
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005712
> <GENERIC_NAME>
4-Ethoxyquinazoline
$$$$