Mrv0541 11291310032D          

 27 30  0  0  0  0            999 V2000
    6.5848    2.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -2.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   -0.3718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0989    0.4532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3846   -0.7843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6700   -0.3718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9194   -0.7899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8795    0.7046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3846    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9430    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -1.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585   -1.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417   -0.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599   -2.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00286

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19?,20+,21+/m0/s1

> <INCHI_KEY>
PWCLWZOSAFOXFL-UHPWKVKZSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.4611

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.835947730218269e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
38.14599445392435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,9aR,9bS,11aS)-1-acetyl-5-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.9177933336666673

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.403034216689946

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.545770197954798

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9974735210093444

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
94.2208

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00286

> <NAME>
6β-Hydroxyprogesterone

$$$$