Mrv1652307312018222D
28 30 0 0 1 0 999 V2000
-2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0993 3.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5690 4.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.1250 0.0000 C 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
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 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
10 9 1 0 0 0 0
13 2 1 0 0 0 0
13 9 2 0 0 0 0
13 11 1 0 0 0 0
14 8 1 0 0 0 0
14 12 2 0 0 0 0
15 11 1 0 0 0 0
16 10 1 0 0 0 0
16 15 1 0 0 0 0
17 12 1 0 0 0 0
18 14 1 0 0 0 0
19 15 1 0 0 0 0
19 17 2 0 0 0 0
20 18 2 0 0 0 0
20 19 1 0 0 0 0
21 18 1 0 0 0 0
22 3 1 0 0 0 0
22 4 1 0 0 0 0
22 16 1 0 0 0 0
23 20 1 0 0 0 0
24 21 2 0 0 0 0
25 21 1 0 0 0 0
26 17 1 0 0 0 0
26 22 1 0 0 0 0
15 27 1 6 0 0 0
16 28 1 1 0 0 0
M END
> <DATABASE_ID>
CDB000023
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@]12CC(C)=CC[C@@]1([H])C(C)(C)OC1=C2C(O)=C(C(O)=O)C(CCCCC)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h9,12,15-16,23H,5-8,10-11H2,1-4H3,(H,24,25)/t15-,16-/m1/s1
> <INCHI_KEY>
YKKHSYLGQXKVMO-HZPDHXFCSA-N
> <FORMULA>
C22H30O4
> <MOLECULAR_WEIGHT>
358.478
> <EXACT_MASS>
358.214409446
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
41.86853107995644
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,10H,10aH-benzo[c]isochromene-2-carboxylic acid
> <ALOGPS_LOGP>
5.42
> <JCHEM_LOGP>
6.251740015333334
> <ALOGPS_LOGS>
-4.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.321997942381355
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9122537692837933
> <JCHEM_PKA_STRONGEST_BASIC>
-4.902808668618381
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
103.98969999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.23e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6aH,7H,10H,10aH-benzo[c]isochromene-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000023
> <GENERIC_NAME>
Delta-8-tetrahydrocannabinolic acid
$$$$