Mrv1652305152103232D
21 23 0 0 1 0 999 V2000
0.2844 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6113 2.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 2.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5948 0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0865 1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2835 -0.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3791 0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9392 1.9946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7753 0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7587 1.8999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4640 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6279 1.4268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4474 1.3321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1361 0.7643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2505 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9722 -0.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8083 1.5214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4309 2.6570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5783 1.8053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 0.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
8 1 2 0 0 0 0
8 2 1 0 0 0 0
9 3 1 1 0 0 0
10 5 1 0 0 0 0
10 7 2 0 0 0 0
11 6 1 0 0 0 0
11 9 1 0 0 0 0
12 7 1 0 0 0 0
14 4 1 1 0 0 0
14 9 1 0 0 0 0
14 10 1 0 0 0 0
14 13 1 0 0 0 0
15 8 1 1 0 0 0
15 12 1 0 0 0 0
15 13 1 0 0 0 0
11 16 1 6 0 0 0
17 12 2 0 0 0 0
18 13 1 0 0 0 0
18 15 1 0 0 0 0
9 19 1 6 0 0 0
11 20 1 1 0 0 0
13 21 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0008565
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12O[C@@]1(C(C)=C)C(=O)C=C1CC[C@@]([H])(O)[C@]([H])(C)[C@@]21C
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11,13,16H,1,5-6H2,2-4H3/t9-,11+,13+,14+,15-/m0/s1
> <INCHI_KEY>
PCBDXYONDOCJPR-OANMRLRGSA-N
> <FORMULA>
C15H20O3
> <MOLECULAR_WEIGHT>
248.322
> <EXACT_MASS>
248.141244504
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
27.06820387659143
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1aR,6R,7R,7aR,7bR)-6-hydroxy-7,7a-dimethyl-1a-(prop-1-en-2-yl)-1aH,2H,4H,5H,6H,7H,7aH,7bH-naphtho[1,2-b]oxiren-2-one
> <ALOGPS_LOGP>
1.54
> <JCHEM_LOGP>
2.142321500000001
> <ALOGPS_LOGS>
-2.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
17.80302550537959
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.913560853452584
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8353025577770214
> <JCHEM_POLAR_SURFACE_AREA>
49.83
> <JCHEM_REFRACTIVITY>
68.7863
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.07e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1aR,6R,7R,7aR,7bR)-6-hydroxy-7,7a-dimethyl-1a-(prop-1-en-2-yl)-4H,5H,6H,7H,7bH-naphtho[1,2-b]oxiren-2-one
> <JCHEM_VEBER_RULE>
0
$$$$