Mrv1533004191519562D
17 18 0 0 0 0 999 V2000
1.2695 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9195 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7445 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4445 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5812 2.1304 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 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 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
7 10 1 0 0 0 0
2 10 1 0 0 0 0
10 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
10 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
M END
> <DATABASE_ID>
NP0287335
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1CC(O)CC(CO)C11CCC(C1)C(C)=C
> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h11-14,16-17H,1,4-9H2,2-3H3
> <INCHI_KEY>
LOLOOEMMLLRJKC-UHFFFAOYSA-N
> <FORMULA>
C15H26O2
> <MOLECULAR_WEIGHT>
238.371
> <EXACT_MASS>
238.193280077
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
28.48366909440924
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-(hydroxymethyl)-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decan-8-ol
> <ALOGPS_LOGP>
2.36
> <JCHEM_LOGP>
2.1794454593333334
> <ALOGPS_LOGS>
-2.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.66347683646271
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.030097314578764
> <JCHEM_PKA_STRONGEST_BASIC>
-2.602364097704986
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
70.1236
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.57e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxymethyl)-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decan-8-ol
> <JCHEM_VEBER_RULE>
0
$$$$