65781
  -OEChem-10051720463D

 54 56  0     1  0  0  0  0  0999 V2000
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    5.8451   -0.5279    0.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -1.8972    1.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890    1.4640    1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    2.9881    0.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841    1.1733   -0.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939   -0.3225   -0.0673 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2412    0.7534   -0.5205 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7858    0.1350   -0.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4871    2.0396    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -1.6376   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107    1.4711    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314    2.5347    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    0.1778   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -2.2253   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    1.1169   -2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -1.2162   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    0.2130   -1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -0.8872    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    1.0288   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131   -1.7140   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807    0.5196    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925   -0.8523   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -1.4335    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756   -2.3098    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6089   -2.2320   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -0.5396    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    1.8551    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492    2.8624   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -2.3966   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233   -1.4677   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294    1.8731    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    1.3027    1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913    2.8645   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267    3.4189    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -2.7578    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -2.9666   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    1.8394   -2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    1.5891   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    0.2530   -2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    0.4565   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -0.7428   -1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    0.9824   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385    2.1030   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -2.7916   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375   -0.7018    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533   -1.1769    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384   -3.1988    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071   -2.6527    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871   -1.7461    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05265

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCC3=CC(C(C)C)=C(C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1

> <INCHI_KEY>
IWCWQNVIUXZOMJ-MISYRCLQSA-N

> <FORMULA>
C20H28O5S

> <MOLECULAR_WEIGHT>
380.498

> <EXACT_MASS>
380.165744696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9992224589819074

> <JCHEM_AVERAGE_POLARIZABILITY>
41.23923303099167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-6-sulfo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
4.929671444666667

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8910622691475085

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4779680286063406

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
100.06649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$