Mrv1718007201817052D          

 27 30  0  0  0  0            999 V2000
    0.6794   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6794    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -0.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0351   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -0.3337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3938   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6794    0.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    0.4912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1785    0.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1785   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 19  1  0  0  0  0
 19  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 21  1  0  0  0  0
 21  8  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  1  6  0  0  0
 15 16  1  1  0  0  0
 18 24  1  6  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  2  0  0  0  0
  7 25  1  1  0  0  0
 17 26  1  1  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14570

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

> <INCHI_KEY>
DBPWSSGDRRHUNT-CEGNMAFCSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.4611

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.895190581319426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-1-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>
2.99

> <JCHEM_LOGP>
3.4011792776666674

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.18992312724681

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.699664176545944

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8049652826185154

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
94.10529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyprogesterone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14570

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hydroxyprogesterone

> <SYNONYMS>
17-Hydroxypregn-4-en-3,20-dione; 17-hydroxyprogesterone; 17alpha-hydroxyprogesterone; 17α-hydroxyprogesterone; delta(4)-Pregnene-17alpha-ol-3,20-dione; Hidroxiprogesterona; Hydroxyprogesterone; Hydroxyprogesteronum; Pregn-4-ene-3,20-dione-17-ol

$$$$