12594
  -OEChem-10051720483D

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    7.1778    0.0533   -0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3694   -1.4610   -0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6936   -0.6916   -0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1099   -0.8305    0.2492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9934    0.3829   -0.0960 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4179    0.8146   -0.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8427   -1.9227    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -0.5024   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    1.8480    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3128   -0.1490    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6259   -1.7034   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998    0.6576   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    1.3478   -1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -0.4094   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    1.9628    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    0.6041    0.4413 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5921   -2.9690    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1463   -2.0419   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -2.6019   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05804

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
CZWCKYRVOZZJNM-USOAJAOKSA-N

> <FORMULA>
C19H28O5S

> <MOLECULAR_WEIGHT>
368.488

> <EXACT_MASS>
368.165744696

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999956676435

> <JCHEM_AVERAGE_POLARIZABILITY>
39.8474725985752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-oxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
3.416690823333334

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3632754765266997

> <JCHEM_PKA_STRONGEST_BASIC>
-7.475649210786417

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
94.6507

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$