5289054
  -OEChem-10051721183D

 57 60  0     1  0  0  0  0  0999 V2000
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    6.5804   -2.8113   -0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    1.5403   -0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5991   -2.5890   -0.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6056   -3.3716    0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776    1.2515   -0.5425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4459    1.7268    0.8288 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6044    1.1488   -0.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    0.1213    0.4906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0412    0.6771    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535    1.8495    0.5231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6226    2.1749   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    0.4394    1.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -0.0031    0.5135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0048    2.4353   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    0.7249   -1.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742    3.1209    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.6487   -1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768   -0.2417   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615   -1.1073    1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201   -1.4950    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -1.1515   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   -1.9179   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    0.5588    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175   -0.8649    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8645   -0.9977   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3135   -2.4381   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    0.2394   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435    2.1283   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -0.8598    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -0.2828    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    0.9813    2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    2.4889    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.7115   -2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    3.1164   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897    1.3109    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -0.3934    2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    0.9509    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775    3.5171   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647    2.0057   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    1.4448   -2.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -0.2478   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    3.9089    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696    3.4057    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0513    1.6557   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    0.3113   -2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -2.0008    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -0.7752    2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -2.3328    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859   -0.6611    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -1.3084   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08308

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4([H])[C@@]3([H])CC[C@]12C)OC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1

> <INCHI_KEY>
IRQUJNVGEAJGSD-KIEDKLRZSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.4706

> <EXACT_MASS>
374.20932407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9979602279334766

> <JCHEM_AVERAGE_POLARIZABILITY>
41.69663479867624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1R,3aS,3bR,9aR,9bS,11aS)-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.331364335

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.251404295269666

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3104684077398465

> <JCHEM_PKA_STRONGEST_BASIC>
-4.726066847480065

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
99.99949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$