100949811
  -OEChem-12181917083D

 58 61  0     1  0  0  0  0  0999 V2000
    3.3101   -0.0454    2.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -1.8106   -1.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    2.1497   -1.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267    0.5206   -0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3782   -1.8004    0.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8509   -1.3295    1.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263   -0.0068   -0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0982    1.0084    0.3935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2867    0.8980   -0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8583   -0.5359   -0.0072 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3743    0.4314    0.6635 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5826   -1.4167    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -1.6517   -0.4081 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8444    2.3387    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -0.7011   -0.5736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2297    1.9761    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    1.9751    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    1.8758   -0.2284 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4100    0.1620   -1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    0.4506   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -0.0970    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -0.6894   -2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689   -2.0652   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    3.0033    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168    0.2135    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -2.2824    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383   -1.4220    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039   -1.1493    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    0.8057    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    1.0712   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -0.6251    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -1.5831    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -2.1696   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -2.6100   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    3.0712    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    2.7803   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    1.9114    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    2.9616    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656    2.4443   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    2.3891    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    1.1012   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049    0.1581   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472   -0.6515   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    0.0657   -2.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -0.4924   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155   -1.6518   -2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -2.9458   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742    0.4301    2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    3.9833    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574    2.9014    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5131    3.0348    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   -2.5489   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293    1.0091    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402    3.0085   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4060   -2.1984    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862   -1.3418    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151   -2.6635    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 48  1  0  0  0  0
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  2 52  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02923

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O6/c1-19-6-4-12(24)8-16(19)21(3,27)9-13-14-5-7-22(28,17(26)11-23)20(14,2)10-15(25)18(13)19/h4,6,8,13-15,18,23,25,27-28H,5,7,9-11H2,1-3H3/t13-,14-,15-,18+,19-,20-,21+,22-/m0/s1

> <INCHI_KEY>
SJLHZPJPQDNXQK-KOPPQRFWSA-N

> <FORMULA>
C22H30O6

> <MOLECULAR_WEIGHT>
390.476

> <EXACT_MASS>
390.204238686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.8744088300937445e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
41.55043388890661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,5R,9aR,9bS,10S,11aS)-1,5,10-trihydroxy-1-(2-hydroxyacetyl)-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.3227555256666671

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.75691026190049

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.578991677013045

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8514734303303024

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
104.64699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

$$$$