MUF
  Mrv0541 02241213562D          

 35 39  0  0  0  0            999 V2000
    1.9086    0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571   -1.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -1.0515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5646   -0.4208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3768   -0.5660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2843    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -0.1304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7793   -0.9063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4306   -1.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135   -0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842   -0.1572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4195    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905    0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    0.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131   -1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934   -1.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -0.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    2.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578    2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515    2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    1.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    3.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436   -1.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    0.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -1.4732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361    0.3714    0.0000 H   0  0  0  0  0  0  0  0  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 22  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8 32  1  6  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  1  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  1  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 17 35  1  1  0  0  0
 13 18  1  6  0  0  0
 10 19  1  6  0  0  0
 17 20  1  6  0  0  0
 21 20  2  0  0  0  0
 22 24  1  0  0  0  0
 23 22  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  2  0  0  0  0
 31 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08220

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C=C(CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(O)=O)C(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O4/c1-26-13-11-17(25(30)31)15-18(26)5-8-20-21-9-10-23(27(21,2)14-12-22(20)26)24(29)16-3-6-19(28)7-4-16/h3-7,15,20-23,28H,8-14H2,1-2H3,(H,30,31)/t20-,21-,22-,23+,26-,27-/m0/s1

> <INCHI_KEY>
RPNNXCYIESWDSC-JRZBRKEGSA-N

> <FORMULA>
C27H32O4

> <MOLECULAR_WEIGHT>
420.5406

> <EXACT_MASS>
420.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1442876856185746

> <JCHEM_AVERAGE_POLARIZABILITY>
47.84110938359504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,9aR,9bS,11aS)-1-(4-hydroxybenzoyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7-carboxylic acid

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
5.162257398333334

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.765477532868799

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3489068344597195

> <JCHEM_PKA_STRONGEST_BASIC>
-6.929018016263424

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
121.44989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08220

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid

$$$$