Mrv1652307312018222D
28 30 0 0 1 0 999 V2000
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 8.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 8.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 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
1.4289 4.9500 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
6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 7.8375 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 1 0 0 0 0
13 11 2 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 17 1 0 0 0 0
24 21 2 0 0 0 0
25 21 1 0 0 0 0
26 20 1 0 0 0 0
26 22 1 0 0 0 0
15 27 1 1 0 0 0
16 28 1 1 0 0 0
M END
> <DATABASE_ID>
CDB000017
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@]12CCC(C)=C[C@]1([H])C1=C(O)C=C(CCCCC)C(C(O)=O)=C1OC2(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17(23)19-15-11-13(2)9-10-16(15)22(3,4)26-20(19)18(14)21(24)25/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16+/m0/s1
> <INCHI_KEY>
VITZNDKHSIWPSR-JKSUJKDBSA-N
> <FORMULA>
C22H30O4
> <MOLECULAR_WEIGHT>
358.478
> <EXACT_MASS>
358.214409446
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
41.132941765740085
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6aR,10aS)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-4-carboxylic acid
> <ALOGPS_LOGP>
5.11
> <JCHEM_LOGP>
5.601740015333333
> <ALOGPS_LOGS>
-4.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.587542245298783
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.831215079788307
> <JCHEM_PKA_STRONGEST_BASIC>
-4.960796723776041
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
103.98969999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.01e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6aR,10aS)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6aH,7H,8H,10aH-benzo[c]isochromene-4-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000017
> <GENERIC_NAME>
Delta-9-tetrahydrocannabinolic acid B
$$$$