6300
  -OEChem-10061700253D

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    1.7511    0.7455    0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3749    0.8392   -0.4112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4551   -0.4411   -0.0539 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9080   -0.2380    0.5558 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7633   -1.7420    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328    1.8981    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -1.7377   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090    1.2945    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -0.4001   -0.6672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3713    2.1131    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5422   -1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    2.1788   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8973   -0.5078   -2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -1.5817   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    1.0244    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815   -1.4941    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4657   -0.1779    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    0.6753    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    0.8959   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6625   -1.7997    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -2.6517   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    2.7419    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    2.2718   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -1.8969   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8267    1.5309   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046    1.7393    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    3.0017   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455    2.1537    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865   -0.5374   -2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    0.3011   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479   -1.4571   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    2.2960   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8899   -0.3833    2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425   -0.1453    2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185   -1.7223    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13586

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1

> <INCHI_KEY>
XWALNWXLMVGSFR-HLXURNFRSA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.4351

> <EXACT_MASS>
300.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9637956532464528e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
35.08789113203869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.6438234556666655

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.38809120511659

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5280771982591548

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
90.16129999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$