9878
  -OEChem-10051719123D

 56 59  0     1  0  0  0  0  0999 V2000
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   -3.4117    0.0954    2.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    1.9839   -1.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434   -0.0474   -0.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184    0.7061    1.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    0.1712   -0.1814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3352   -0.9691    0.2324 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0341   -0.8991   -0.4612 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7255    0.4552   -0.0930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5493   -0.2447    0.6300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6288    1.5007    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077    1.6765   -0.3546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1874   -2.2241    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    0.5555   -0.6895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6034   -1.7825    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -2.1000   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -2.0274   -0.6361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6280    0.1714   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -0.6994   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8189    0.4302    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    0.6237   -2.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    1.8337   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -3.2975   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -0.6256    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    1.8974    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    1.7194    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798    0.6644    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -0.8859    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031   -0.9635   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503    1.5634    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547    2.3398   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102    2.5614    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -3.0526    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -2.5656   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210   -2.1268   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705   -2.2658    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -3.0270   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -2.1603    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -2.0491   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    0.0468   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033   -0.6462   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278    1.1040   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    1.6100   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491    0.4364   -2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -0.1144   -2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    2.7790   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -0.3595    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150    1.1687   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -3.4013    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -4.1883   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961   -3.2994   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339   -1.5058    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00324

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1

> <INCHI_KEY>
FAOZLTXFLGPHNG-KNAQIMQKSA-N

> <FORMULA>
C22H29FO4

> <MOLECULAR_WEIGHT>
376.4617

> <EXACT_MASS>
376.204987621

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.472901735477057e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
39.941775718426456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,5S,9aS,9bR,10S,11aS)-1-acetyl-9b-fluoro-1,10-dihydroxy-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.4208639956666667

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.693536507124913

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.648301498966674

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3933819733874135

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
100.86769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$