91667685
  -OEChem-12181917133D

 57 60  0     1  0  0  0  0  0999 V2000
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    0.0929    2.0146    1.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6386   -0.5590   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    2.1216   -0.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9892    0.9586   -1.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    0.0058    0.3072 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0222   -1.1206   -0.0136 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2757   -0.5366   -0.4745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3354   -0.9015    0.6697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9399    0.4249    0.1007 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4520    1.3420   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -2.3963    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222    1.6264    0.3233 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2604   -2.0551   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356    0.5878    0.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3837    0.1202    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193    0.1092   -0.1472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2820   -2.0625    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -0.6226   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -1.9455    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415    0.5854    2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118    1.9057    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    1.5817   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -0.4795   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -3.1826    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358    2.0384   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138    0.8497   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243   -1.1239   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3890    1.3461   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    2.1946    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -3.2490   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -2.6658    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    2.4940   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -2.3125    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474   -2.6522   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   -0.7524    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    0.2219    2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124    0.9966    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849   -0.0085    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738   -3.0532    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953    0.5239   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461   -0.3116    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089    0.6327    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6607    2.8016    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    1.7516   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.1716    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02928

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JMHKIYMJXBCHCJ-QAZQTVSJSA-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-QAZQTVSJSA-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>
41.13586928600202

> <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-[(1S)-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

$$$$