Mrv1572004221606322D
27 29 0 0 0 0 999 V2000
1.4289 -1.6500 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
10.0026 0.8250 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
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
7 6 2 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
12 10 1 0 0 0 0
13 11 2 0 0 0 0
15 14 1 0 0 0 0
17 10 2 0 0 0 0
17 11 1 0 0 0 0
17 16 1 0 0 0 0
18 12 2 0 0 0 0
18 13 1 0 0 0 0
19 8 2 0 0 0 0
20 16 1 0 0 0 0
21 9 2 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 19 1 0 0 0 0
23 20 2 0 0 0 0
24 4 1 0 0 0 0
24 5 1 0 0 0 0
24 14 1 0 0 0 0
25 15 1 0 0 0 0
25 21 1 0 0 0 0
25 22 1 0 0 0 0
26 22 2 0 0 0 0
27 3 1 0 0 0 0
27 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0249687
> <DATABASE_NAME>
hmdb
> <SMILES>
CCN(CC)CCN1C(=O)C(CC2=CC=C(OC)C=C2)=NC2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C22H27N3O2/c1-4-24(5-2)14-15-25-21-9-7-6-8-19(21)23-20(22(25)26)16-17-10-12-18(27-3)13-11-17/h6-13H,4-5,14-16H2,1-3H3
> <INCHI_KEY>
MSPRUJDUTKRMLM-UHFFFAOYSA-N
> <FORMULA>
C22H27N3O2
> <MOLECULAR_WEIGHT>
365.477
> <EXACT_MASS>
365.210327121
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
41.44257363384286
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-[2-(diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-1,2-dihydroquinoxalin-2-one
> <ALOGPS_LOGP>
3.13
> <JCHEM_LOGP>
3.501950324000001
> <ALOGPS_LOGS>
-4.09
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
8.681566490904373
> <JCHEM_POLAR_SURFACE_AREA>
45.14
> <JCHEM_REFRACTIVITY>
110.77189999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.00e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
caroverine
> <JCHEM_VEBER_RULE>
0
$$$$