6857686
  -OEChem-10051720523D

 51 54  0     1  0  0  0  0  0999 V2000
    4.5303   -0.8050   -0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3404   -0.2571    0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051   -0.3819   -0.3510 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3301    0.9031    0.0209 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4998   -0.0452    0.2554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1062    0.8908   -0.5158 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2763    2.0223   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    1.4601   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235   -0.6326   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302   -1.5433    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -0.3509    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -0.2822    1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423    2.1749   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -1.5029    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003   -0.3296    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839    2.1142   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163   -1.9441   -2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    0.8635   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    0.1822    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -1.4721    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430    0.8954   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877   -1.6350    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1257   -0.3247    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    0.9736    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    0.8396   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880    2.9442    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803    2.2576   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    1.5903   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279    2.0546    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518    0.1750   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296   -0.6856   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -2.4399    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -1.3545    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    0.2223    2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    3.0503   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    2.3121    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -2.3844    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946    2.1442   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    3.0119   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -1.7153   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9750   -1.7995   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -2.7165   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -2.3830   -3.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -0.1975    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    1.2698    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -0.1908    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -2.4373    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929   -1.2781    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9072    1.7946   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -2.3678    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350   -1.9875   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 40  1  0  0  0  0
  2 23  2  0  0  0  0
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  3  9  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
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  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
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 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06870

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@@](O)(CC)[C@@]1(CC)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
OXHNQTSIKGHVBH-ANULTFPQSA-N

> <FORMULA>
C21H28O2

> <MOLECULAR_WEIGHT>
312.4458

> <EXACT_MASS>
312.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.173729141663905e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
37.03423882664359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,11aS)-1,11a-diethyl-1-hydroxy-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.5018849433333337

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.39934668786004

> <JCHEM_PKA_STRONGEST_BASIC>
-0.14423085676789701

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
95.41789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$