Mrv1652309042000382D 22 21 0 0 0 0 999 V2000 9999.9431 9999.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.6581 9999.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.3729 9999.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.0881 9999.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.9130 9999.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.6286 9999.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.3421 9999.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.0577 9999.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.7733 9999.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.4868 9999.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10007.2024 9999.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8002 9999.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.0854 9999.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.3706 9999.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.6556 9999.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.9409 9999.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.2261 9999.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.5093 9999.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.7945 9999.3864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9993.509310000.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5141 9999.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2291 9999.7963 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 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 1 1 0 0 0 0 M END > <DATABASE_ID> CDB005265 > <DATABASE_NAME> CDB > <SMILES> CCCCCC\C=C/CCCCCCCCCCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-8H,2-6,9-19H2,1H3,(H,21,22)/b8-7- > <INCHI_KEY> URXZXNYJPAJJOQ-FPLPWBNLSA-N > <FORMULA> C20H38O2 > <MOLECULAR_WEIGHT> 310.5145 > <EXACT_MASS> 310.28718046 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 60 > <JCHEM_AVERAGE_POLARIZABILITY> 41.344801616760364 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (13Z)-icos-13-enoic acid > <ALOGPS_LOGP> 8.40 > <JCHEM_LOGP> 7.672935781000001 > <ALOGPS_LOGS> -6.80 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.952019655228562 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 96.60419999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.96e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> paullinic acid > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB005265 > <GENERIC_NAME> Paullinic acid $$$$