Mrv1652303192001553D
18 20 0 0 0 0 999 V2000
5.5090 -0.8916 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2610 2.2228 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 -1.3584 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8651 1.0117 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8536 1.3551 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6555 -0.9317 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 0.7256 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6384 1.2367 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7140 -1.0066 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2657 1.1570 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6356 -0.2478 -0.4171 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3804 0.1480 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3154 -1.1541 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6118 -0.0202 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8067 0.1977 0.4907 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2917 -0.6280 -1.5871 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7772 -2.3612 -0.4708 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7601 0.2325 -0.0491 O 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
15 5 1 1 0 0 0
6 15 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
11 16 1 6 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000761
> <DATABASE_NAME>
CDB
> <SMILES>
COC1=CC2=C(C(O)=C1)[C@]1(CC2)CC[C@H](O)CC1
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-18-12-8-10-2-5-15(14(10)13(17)9-12)6-3-11(16)4-7-15/h8-9,11,16-17H,2-7H2,1H3/t11-,15+
> <INCHI_KEY>
ZFFYHYZOCYEEPL-WGRBQBNCSA-N
> <FORMULA>
C15H20O3
> <MOLECULAR_WEIGHT>
248.322
> <EXACT_MASS>
248.141244504
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
27.640678940737615
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1s,4r)-5'-methoxy-2',3'-dihydrospiro[cyclohexane-1,1'-indene]-4,7'-diol
> <ALOGPS_LOGP>
2.26
> <JCHEM_LOGP>
2.590022551333333
> <ALOGPS_LOGS>
-2.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.259055657994285
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.108200296155209
> <JCHEM_PKA_STRONGEST_BASIC>
-2.6854927419979067
> <JCHEM_POLAR_SURFACE_AREA>
49.69
> <JCHEM_REFRACTIVITY>
70.07730000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.41e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1s,4r)-5'-methoxy-2',3'-dihydrospiro[cyclohexane-1,1'-indene]-4,7'-diol
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000761
> <GENERIC_NAME>
alpha-Cannabispiranol
$$$$