Mrv1652303182019232D 29 32 0 0 0 0 999 V2000 10001.078110001.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.938710000.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.940610000.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.7988 9997.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.6533 9998.7729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10000.366610000.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10001.0781 9998.7729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9998.2275 9999.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5130 9999.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5130 9998.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.2275 9997.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9395 9999.1793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9998.9395 9998.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.6540 9997.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3685 9998.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.366410000.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.651910000.4261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.6519 9999.6010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.3664 9999.1886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10001.080910000.4259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10001.0809 9999.6011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.8655 9999.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.350410000.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.865510000.6810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10001.865510001.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.579210001.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.149910001.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.579210001.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.578710002.7434 0.0000 O 0 0 0 0 0 0 0 0 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 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 10 4 2 0 0 0 0 8 12 1 0 0 0 0 11 13 2 0 0 0 0 12 3 1 1 0 0 0 17 2 1 1 0 0 0 18 12 1 0 0 0 0 15 19 1 0 0 0 0 18 5 1 6 0 0 0 19 6 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 6 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 24 20 1 0 0 0 0 24 23 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 21 7 1 6 0 0 0 20 1 1 1 0 0 0 26 29 1 0 0 0 0 M END > <DATABASE_ID> LMDB00028 > <DATABASE_NAME> LMDB > <SMILES> [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C > <INCHI_IDENTIFIER> InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 > <INCHI_KEY> JYGXADMDTFJGBT-VWUMJDOOSA-N > <FORMULA> C21H30O5 > <MOLECULAR_WEIGHT> 362.4599 > <EXACT_MASS> 362.20932407 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 56 > <JCHEM_AVERAGE_POLARIZABILITY> 39.44944821309214 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one > <ALOGPS_LOGP> 1.79 > <JCHEM_LOGP> 1.2751664346666671 > <ALOGPS_LOGS> -3.26 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.86524229374907 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.58472695897974 > <JCHEM_PKA_STRONGEST_BASIC> -2.846864231895191 > <JCHEM_POLAR_SURFACE_AREA> 94.83000000000001 > <JCHEM_REFRACTIVITY> 97.39999999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.99e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one > <JCHEM_VEBER_RULE> 0 > <LMDB_ID> LMDB00028 > <GENERIC_NAME> Cortisol $$$$