Mrv1718010261720082D          

 53 56  0  0  1  0            999 V2000
    2.2973    0.7268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228    1.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.6161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258    1.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2942   -1.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6284    0.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    0.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    0.6983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9769   -0.7033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7137    0.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7411   -1.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1264   -2.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545   -1.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0726   -1.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5775   -1.1584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609   -2.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384   -2.6834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378   -2.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847   -2.0443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -2.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116   -2.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251   -2.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937   -2.6294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2018   -0.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -1.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -2.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839   -2.5269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -2.1491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177   -1.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -2.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 17  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 20  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 39 36  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41  3  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01727

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C1=C2C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])(C(=O)C([H])([H])O)[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1

> <INCHI_KEY>
ZESRJSPZRDMNHY-YFWFAHHUSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.4611

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.18996451471434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,9aR,9bS,11aS)-1-(2-hydroxyacetyl)-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>
3.10

> <JCHEM_LOGP>
3.3313563546666676

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.52426102963915

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864832827291753

> <JCHEM_PKA_STRONGEST_BASIC>
-3.295317874239208

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
94.40749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-deoxycorticosterone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01727

> <NAME>
21-OH-progesterone

> <UNII>
40GP35YQ49

$$$$