21121304
  -OEChem-02242012373D

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    0.4754   -0.5577   -0.4024 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5538    1.9461   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9903   -0.5816   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    1.9591    0.1269 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7093    0.6170    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -0.3925   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -1.7831   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1066    0.5687    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -1.8111   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -0.6362    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -0.5889   -2.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0081   -2.0737    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
  1 41  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03025

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C(O)C[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O3/c1-3-20(23)9-7-17-15-11-18(22)16-10-12(21)4-5-13(16)14(15)6-8-19(17,20)2/h1,4-5,10,14-15,17-18,21-23H,6-9,11H2,2H3/t14-,15-,17+,18?,19+,20+/m1/s1

> <INCHI_KEY>
XFBUZQAUNLRYCT-TXFRKKNYSA-N

> <FORMULA>
C20H24O3

> <MOLECULAR_WEIGHT>
312.409

> <EXACT_MASS>
312.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0023802203968911694

> <JCHEM_AVERAGE_POLARIZABILITY>
35.22914340912692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9bS,11aS)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,5,7-triol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.666542021000001

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579465700329754

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.622352292626653

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6637826685938883

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
88.89

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(1R,3aS,3bR,9bS,11aS)-1-ethynyl-1-hydroxy-11a-methyl-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$