Mrv1533004231517292D
22 26 0 0 0 0 999 V2000
3.9875 3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4884 3.2171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1711 2.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6913 1.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3798 1.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5551 0.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2560 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 0.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8940 -0.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0316 -1.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1727 -0.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3154 0.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1603 1.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9455 2.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6110 2.8048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3227 2.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0321 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1197 2.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8643 3.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5608 1.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8735 1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8472 0.9739 0.0000 C 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 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 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
15 16 1 0 0 0 0
3 16 1 0 0 0 0
16 17 2 0 0 0 0
6 17 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
8 22 1 0 0 0 0
13 22 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0304436
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC=C2CC3N(C)CCC45C(OC1=C24)C(=O)CC=C35
> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3
> <INCHI_KEY>
LJVKMVSYTWPNGA-UHFFFAOYSA-N
> <FORMULA>
C18H19NO3
> <MOLECULAR_WEIGHT>
297.354
> <EXACT_MASS>
297.136493476
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
31.625339082364185
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),16-tetraen-14-one
> <ALOGPS_LOGP>
2.03
> <JCHEM_LOGP>
1.6326782163333333
> <ALOGPS_LOGS>
-2.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.725855094819405
> <JCHEM_PKA_STRONGEST_BASIC>
7.659735120333204
> <JCHEM_POLAR_SURFACE_AREA>
38.77
> <JCHEM_REFRACTIVITY>
83.5177
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.00e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),16-tetraen-14-one
> <JCHEM_VEBER_RULE>
1
$$$$