91667780
  -OEChem-12181917123D

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    5.7193   -0.1696   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8712   -1.2399   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02927

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JMHKIYMJXBCHCJ-RRTLQOAHSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,8-9,14-15,17-19,23,25-27H,5,7,10-11H2,1-3H3/t14-,15-,17-,18+,19+,20-,21-,22-/m0/s1

> <INCHI_KEY>
JMHKIYMJXBCHCJ-RRTLQOAHSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.477

> <EXACT_MASS>
374.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1225208268375945e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
41.293369397832194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,9aR,9bS,10S,11aS)-1-[(1R)-1,2-dihydroxyethyl]-1,10-dihydroxy-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.5392533649999992

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.217349035944641

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.98914027408786

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8557669548841513

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
104.65859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

$$$$