101577097
  -OEChem-12181917173D

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    2.4451   -0.7987    2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -1.9107   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438    3.1871    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886   -1.5565   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02934

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C[C@H](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/h4,6,9,12,14-15,18-19,23,26-27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,18-,19+,20-,21-,22-/m0/s1

> <INCHI_KEY>
BGNNNDQIXPRQCW-WRFXYUEQSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.477

> <EXACT_MASS>
374.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0954864182203446e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
41.10049990417771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,5S,9aR,9bS,11aS)-1-[(1S)-1,2-dihydroxyethyl]-1-hydroxy-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.3303470999999996

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.312267096129514

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.990263041534789

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9765358169239695

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
102.88339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

$$$$