Mrv0541 02231219572D 25 28 0 0 1 0 999 V2000 24.2297 -19.0483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2485 -15.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7628 -19.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7829 -17.3725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.4973 -17.7849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.2117 -17.3725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.2117 -16.5475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0322 -17.7906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.7829 -16.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4973 -16.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5106 -18.6440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9922 -17.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0255 -18.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2676 -17.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9922 -16.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4737 -16.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7697 -19.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2117 -15.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0386 -16.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2539 -19.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4857 -17.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4788 -18.6557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.3902 -17.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9721 -18.2435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4437 -18.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 1 0 0 0 2 15 2 0 0 0 0 22 3 1 1 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 6 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 1 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 6 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 1 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M END > <DATABASE_ID> FDB023384 > <DATABASE_NAME> foodb > <SMILES> [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C=C2C[C@@H](O)CC[C@]12C > <INCHI_IDENTIFIER> InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15-,17-,18-,19-/m0/s1 > <INCHI_KEY> OLPSAOWBSPXZEA-GCNMQWDSSA-N > <FORMULA> C19H28O3 > <MOLECULAR_WEIGHT> 304.4238 > <EXACT_MASS> 304.203844762 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 35.00396512352483 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,2R,5S,9R,10R,11S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-one > <ALOGPS_LOGP> 1.84 > <JCHEM_LOGP> 2.2088477183333333 > <ALOGPS_LOGS> -3.38 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.25349888537043 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.20423342151809 > <JCHEM_PKA_STRONGEST_BASIC> -0.8087658381000774 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 86.0974 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.27e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 7b-Hydroxy-DHEA > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB023384 > <GENERIC_NAME> 7b-Hydroxydehydroepiandrosterone $$$$