SIH
  Mrv0541 02241214102D          

 36 39  0  0  0  0            999 V2000
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   -2.3278    1.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423    1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568    1.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133   -1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -0.8847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8989   -0.0597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6133    0.3528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1844    0.3528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1844    1.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -0.8847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1844   -1.2972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0129   -2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076   -2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -1.4368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2837   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    0.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -1.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    1.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    2.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    1.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    0.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880    1.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -1.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -1.6405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   -0.8727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 32  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  6  0  0  0
 11 21  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 34  1  1  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  1  0  0  0
 16 17  1  0  0  0  0
 16 35  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  1  0  0  0
 19 36  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08547

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@]([H])(C[C@]12C)OC(=O)CCC(O)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20+,23+,24-,25+/m0/s1

> <INCHI_KEY>
JBBNFGYRYNBDIH-DBGGZKJISA-N

> <FORMULA>
C25H34O6

> <MOLECULAR_WEIGHT>
430.5339

> <EXACT_MASS>
430.23553882

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9983609544304279

> <JCHEM_AVERAGE_POLARIZABILITY>
46.964369282284935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1S,3aS,3bS,9aR,9bS,10R,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-10-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.1058277610000014

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.44215692847936

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.215303441711575

> <JCHEM_PKA_STRONGEST_BASIC>
-4.832215255012415

> <JCHEM_POLAR_SURFACE_AREA>
97.74000000000001

> <JCHEM_REFRACTIVITY>
114.34259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08547

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE

$$$$