Mrv0541 05061306142D
23 26 0 0 0 0 999 V2000
5.5753 1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1229 4.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1207 4.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5246 0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 3.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0957 2.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9845 3.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4444 2.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3052 3.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7651 3.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2251 2.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0352 2.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5246 3.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 2.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9550 3.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 2.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 2.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3347 3.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4149 4.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 1.6402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1449 1.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 3.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
10 9 2 0 0 0 0
12 1 1 0 0 0 0
12 9 1 0 0 0 0
12 11 2 0 0 0 0
13 7 2 0 0 0 0
14 11 1 0 0 0 0
15 10 1 0 0 0 0
15 14 2 0 0 0 0
16 8 2 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
18 13 1 0 0 0 0
18 17 2 0 0 0 0
19 17 1 0 0 0 0
20 2 1 0 0 0 0
20 3 1 0 0 0 0
20 15 1 0 0 0 0
21 4 1 0 0 0 0
21 16 1 0 0 0 0
21 19 1 0 0 0 0
22 19 2 0 0 0 0
23 18 1 0 0 0 0
23 20 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0031930
> <DATABASE_NAME>
hmdb
> <SMILES>
CN1C(=O)C2=C(OC(C)(C)C3=C2C=C(C)C=C3)C2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO2/c1-12-9-10-15-14(11-12)17-18(23-20(15,2)3)13-7-5-6-8-16(13)21(4)19(17)22/h5-11H,1-4H3
> <INCHI_KEY>
OSBHLKXCNYMURI-UHFFFAOYSA-N
> <FORMULA>
C20H19NO2
> <MOLECULAR_WEIGHT>
305.3704
> <EXACT_MASS>
305.141578857
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
34.47727104064775
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8,13,17,17-tetramethyl-18-oxa-8-azatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one
> <ALOGPS_LOGP>
3.88
> <JCHEM_LOGP>
3.4503770796666675
> <ALOGPS_LOGS>
-3.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3520519218308453
> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003
> <JCHEM_REFRACTIVITY>
92.14349999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.51e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8,13,17,17-tetramethyl-18-oxa-8-azatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one
> <JCHEM_VEBER_RULE>
1
$$$$