Mrv1652309112102172D
16 18 0 0 0 0 999 V2000
4.7812 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
3 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
11 15 1 0 0 0 0
15 16 2 0 0 0 0
7 16 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0247271
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC=CC2=C1C(=O)N1CCCC1=N2
> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O2/c1-16-9-5-2-4-8-11(9)12(15)14-7-3-6-10(14)13-8/h2,4-5H,3,6-7H2,1H3
> <INCHI_KEY>
GVVYSUNKTNLDTP-UHFFFAOYSA-N
> <FORMULA>
C12H12N2O2
> <MOLECULAR_WEIGHT>
216.24
> <EXACT_MASS>
216.089877634
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
22.51380647120074
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-methoxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
> <ALOGPS_LOGP>
1.07
> <JCHEM_LOGP>
1.0664482653333334
> <ALOGPS_LOGS>
-2.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
3.0368357130128874
> <JCHEM_POLAR_SURFACE_AREA>
41.9
> <JCHEM_REFRACTIVITY>
61.645100000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.10e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-methoxy-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one
> <JCHEM_VEBER_RULE>
0
$$$$