13308
  -OEChem-10051719373D

 47 50  0     1  0  0  0  0  0999 V2000
    5.1132   -1.0758    0.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    0.0544    1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    0.7219    0.3739 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7355   -0.5476    0.0356 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5889    0.7831   -0.3622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2707   -0.4602    0.0538 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9240   -1.7624    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -0.2661    0.8611 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5219   -1.7855   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    1.8478    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942   -0.4501   -0.6201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1566    2.0922   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    1.2324    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846   -0.7079   -1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267    2.1260   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348    0.9137   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -0.6727   -2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -1.5830   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    1.0680    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304   -1.4348    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102   -0.0931    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    0.7107    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    0.7552   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.3717    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -1.7430    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -2.6945    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -0.4206    1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144   -2.0231   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -2.6185    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922    2.7336    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    2.1563   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    2.9491   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745    2.2149    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    1.3936   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320    1.7003    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -0.7578   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018    0.1148   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498   -1.6325   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    2.1609   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    3.0553   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156   -0.5560   -2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    0.0332   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -1.6809   -2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888   -2.6002   -0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478   -2.0025    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424    2.0496    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947   -2.2902    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 45  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
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  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
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  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
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 20 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01541

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
RSIHSRDYCUFFLA-DYKIIFRCSA-N

> <FORMULA>
C19H26O2

> <MOLECULAR_WEIGHT>
286.4085

> <EXACT_MASS>
286.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3057065472990705e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
33.11199278080443

> <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-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.363246787333333

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.3777051076304

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.388158688331043

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839587028635597

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
85.52309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$