Mrv0541 02241221432D
21 23 0 0 1 0 999 V2000
4.8023 0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1573 0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2803 1.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3894 0.5741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7444 1.0885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7814 1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0090 2.2026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4946 1.5576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9491 0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6592 0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 1.5576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1552 2.2026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3388 3.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0821 3.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8254 3.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4704 3.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6172 1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3057 2.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5802 1.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 0.5741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2151 0.8690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 4 1 6 0 0 0
5 6 1 0 0 0 0
7 6 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 6 0 0 0
5 9 1 0 0 0 0
9 10 2 0 0 0 0
8 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
7 15 1 0 0 0 0
15 16 2 0 0 0 0
12 17 1 6 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
11 21 1 1 0 0 0
M END
> <DATABASE_ID>
NP0046784
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C
> <INCHI_IDENTIFIER>
InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13+,14-,15-,16-/m0/s1
> <INCHI_KEY>
GKMFOEIZCLMZDE-QRJUGERDSA-N
> <FORMULA>
C17H20O4
> <MOLECULAR_WEIGHT>
288.3383
> <EXACT_MASS>
288.136159128
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
31.240882079012835
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3aS,6aS,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-8-yl acetate
> <ALOGPS_LOGP>
2.12
> <JCHEM_LOGP>
2.285569560666667
> <ALOGPS_LOGS>
-3.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.63259964768888
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
76.63839999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.63e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3aS,6aS,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$