21114722
  -OEChem-02242012173D

 47 50  0     1  0  0  0  0  0999 V2000
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    4.7179   -1.7895   -0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4767    0.3628   -0.5925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7487   -0.7696    0.1667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2435   -0.7886   -0.1097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9559    0.0519   -0.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3731    0.5632    0.3601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8965    1.7067   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -2.0103   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    1.7685   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203   -1.4949   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -1.9362    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148    0.2842   -2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900    0.5695    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -1.9897    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -0.6434    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    0.4940    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141    1.7746    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126   -0.6214    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060    1.7822    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053    0.5846   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139    0.8531    2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636   -0.6067    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -0.9190   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102    0.6429    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141    1.8724    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    2.5399   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -2.7714    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436   -2.4696   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    1.8473   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336    2.7048    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393   -1.8219   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554   -1.9314    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -2.9000    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -1.7958    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.6392   -2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360    1.1185   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725    0.3382   -2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -2.4260   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -2.6640    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7503    0.2747   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    2.7345    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    2.7347    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746    1.1718    3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432   -2.5291   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642    1.5300   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 42  1  0  0  0  0
  2 20  1  0  0  0  0
  2 46  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03023

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O3/c1-3-20(23)11-9-16-14-4-5-15-12(6-7-17(21)18(15)22)13(14)8-10-19(16,20)2/h1,6-7,13-14,16,21-23H,4-5,8-11H2,2H3/t13-,14-,16+,19+,20+/m1/s1

> <INCHI_KEY>
SYFHJXSYRPNSOI-RXUQYVRZSA-N

> <FORMULA>
C20H24O3

> <MOLECULAR_WEIGHT>
312.409

> <EXACT_MASS>
312.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0020170511362345815

> <JCHEM_AVERAGE_POLARIZABILITY>
35.405857944039624

> <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-1,6,7-triol

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.5937877663333335

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.069949992119355

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694768400140664

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6637824751760382

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
89.35539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-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

$$$$