Mrv0541 05061305102D
19 21 0 0 0 0 999 V2000
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 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
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 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
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
6 5 2 0 0 0 0
7 3 1 0 0 0 0
8 4 2 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
12 7 2 0 0 0 0
12 8 1 0 0 0 0
12 11 1 0 0 0 0
13 9 2 0 0 0 0
14 10 2 0 0 0 0
14 13 1 0 0 0 0
15 11 1 0 0 0 0
16 13 1 0 0 0 0
17 15 2 0 0 0 0
17 16 1 0 0 0 0
18 1 1 0 0 0 0
18 14 1 0 0 0 0
18 15 1 0 0 0 0
19 16 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0030351
> <DATABASE_NAME>
hmdb
> <SMILES>
CN1C(CC2=CC=CC=C2)=NC(=O)C2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
> <INCHI_KEY>
XVPZRKIQCKKYNE-UHFFFAOYSA-N
> <FORMULA>
C16H14N2O
> <MOLECULAR_WEIGHT>
250.2952
> <EXACT_MASS>
250.11061308
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
26.97070379863004
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-benzyl-1-methyl-1,4-dihydroquinazolin-4-one
> <ALOGPS_LOGP>
2.70
> <JCHEM_LOGP>
2.4969905236666667
> <ALOGPS_LOGS>
-3.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-0.40267183346111757
> <JCHEM_POLAR_SURFACE_AREA>
32.67
> <JCHEM_REFRACTIVITY>
75.9132
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.30e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
arborin
> <JCHEM_VEBER_RULE>
1
$$$$