Mrv1533004261511262D
21 23 0 0 0 0 999 V2000
-2.1730 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1397 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2212 -4.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -3.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -2.7770 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 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
9 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
8 20 1 0 0 0 0
20 21 2 0 0 0 0
4 21 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0245734
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC1=CC(O)=C2C3C=C(C)CCC3C(C)(C)OC2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3
> <INCHI_KEY>
ZROLHBHDLIHEMS-UHFFFAOYSA-N
> <FORMULA>
C19H26O2
> <MOLECULAR_WEIGHT>
286.415
> <EXACT_MASS>
286.193280077
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
34.60591617537672
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6,6,9-trimethyl-3-propyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-ol
> <ALOGPS_LOGP>
6.08
> <JCHEM_LOGP>
5.0550197773333325
> <ALOGPS_LOGS>
-4.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.342931041427438
> <JCHEM_PKA_STRONGEST_BASIC>
-4.893300794538297
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
87.53150000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.90e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrocannabivarin
> <JCHEM_VEBER_RULE>
1
$$$$