Mrv1652307212018572D 27 31 0 0 1 0 999 V2000 0.1402 -0.5225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0859 0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 1.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 0.8157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8605 1.5185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4436 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 0.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 0.1410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7874 0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1144 0.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0727 0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0727 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3656 -1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -1.0887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3584 -0.6856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3584 0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 0.5538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6461 -0.2694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6523 1.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 0.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7444 1.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 0.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 1.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -1.4775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 -1.9203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 -1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 2 1 6 0 0 0 6 2 1 6 0 0 0 8 10 2 0 0 0 0 1 9 1 0 0 0 0 5 11 1 1 0 0 0 12 13 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 6 0 0 0 16 21 1 6 0 0 0 22 21 1 0 0 0 0 20 22 1 0 0 0 0 23 21 2 0 0 0 0 18 5 1 0 0 0 0 19 15 1 1 0 0 0 19 1 1 0 0 0 0 17 12 1 0 0 0 0 16 13 1 0 0 0 0 16 14 1 0 0 0 0 6 24 1 0 0 0 0 27 25 2 0 0 0 0 27 26 1 0 0 0 0 1 27 1 1 0 0 0 M END > <DATABASE_ID> CDB005051 > <DATABASE_NAME> CDB > <SMILES> [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@@]1(C)C(=O)OC2 > <INCHI_IDENTIFIER> InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 > <INCHI_KEY> KSBJAONOPKRVRR-YTJHIPEWSA-N > <FORMULA> C20H26O5 > <MOLECULAR_WEIGHT> 346.4174 > <EXACT_MASS> 346.178023942 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 51 > <JCHEM_AVERAGE_POLARIZABILITY> 36.35344999316715 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid > <ALOGPS_LOGP> 1.41 > <JCHEM_LOGP> 1.8104068156666657 > <ALOGPS_LOGS> -2.92 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 19.329951078441805 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.3385675043183385 > <JCHEM_PKA_STRONGEST_BASIC> -0.9048817866900857 > <JCHEM_POLAR_SURFACE_AREA> 83.83 > <JCHEM_REFRACTIVITY> 88.81309999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.19e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB005051 > <GENERIC_NAME> Gibberellin A44 $$$$