Mrv1652307312018222D
27 29 0 0 1 0 999 V2000
-4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 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
2.1434 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
13 2 1 0 0 0 0
13 9 1 0 0 0 0
13 12 2 0 0 0 0
14 8 1 0 0 0 0
14 10 2 0 0 0 0
14 11 1 0 0 0 0
15 10 1 0 0 0 0
16 11 2 0 0 0 0
17 9 1 0 0 0 0
18 15 2 0 0 0 0
18 16 1 0 0 0 0
19 3 1 0 0 0 0
19 4 1 0 0 0 0
20 12 1 0 0 0 0
20 18 1 0 0 0 0
21 17 1 0 0 0 0
21 19 1 0 0 0 0
21 20 1 0 0 0 0
22 15 1 0 0 0 0
17 23 1 6 0 0 0
20 24 1 1 0 0 0
21 25 1 6 0 0 0
26 16 1 0 0 0 0
26 19 1 0 0 0 0
17 27 1 1 0 0 0
M END
> <DATABASE_ID>
CDB000039
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@]1(O)CC(C)=C[C@]2(O)C3=C(O)C=C(CCCCC)C=C3OC(C)(C)[C@@]12O
> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c1-5-6-7-8-14-10-15(22)18-16(11-14)26-19(3,4)21(25)17(23)9-13(2)12-20(18,21)24/h10-12,17,22-25H,5-9H2,1-4H3/t17-,20+,21+/m1/s1
> <INCHI_KEY>
ANVPZESCUZNHQB-QMMLZNLJSA-N
> <FORMULA>
C21H30O5
> <MOLECULAR_WEIGHT>
362.466
> <EXACT_MASS>
362.209324066
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
41.05539191490942
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(6aR,7R,10aS)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-1,6a,7,10a-tetrol
> <ALOGPS_LOGP>
2.56
> <JCHEM_LOGP>
3.096330080333333
> <ALOGPS_LOGS>
-3.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.591667758848962
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.830178632380296
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3539173093300727
> <JCHEM_POLAR_SURFACE_AREA>
90.15
> <JCHEM_REFRACTIVITY>
100.61219999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.99e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6aR,7R,10aS)-6,6,9-trimethyl-3-pentyl-7H,8H-benzo[c]isochromene-1,6a,7,10a-tetrol
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000039
> <GENERIC_NAME>
6a,7,10a-Trihydroxy-delta-9-tetrahydrocannabinol
$$$$