Mrv0541 05041402592D          

 30 33  0  0  1  0            999 V2000
    4.5404    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    3.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    3.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    2.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5838    3.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7601    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.9555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3844    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    2.2064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6762    2.1796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1965    3.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    1.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    1.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    0.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    1.8393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    3.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841    3.7758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    2.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  2  0  0  0  0
 21  9  1  0  0  0  0
 22  2  1  1  0  0  0
 22 11  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 21 24  1  1  0  0  0
 25  4  1  0  0  0  0
 26  5  1  0  0  0  0
 16 27  1  6  0  0  0
 17 28  1  1  0  0  0
 19 29  1  6  0  0  0
 21 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07678

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(CC)=C(/[H])C1=C(O)C=C2CC[C@@]3([H])[C@]4([H])CC[C@]([H])(O)[C@@]4(C)CC[C@]3([H])C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3/b5-4-/t16-,17+,19-,21-,22-/m0/s1

> <INCHI_KEY>
ANAMDWGJXBYJEB-OPWFCKQNSA-N

> <FORMULA>
C22H30O2

> <MOLECULAR_WEIGHT>
326.4724

> <EXACT_MASS>
326.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002139479107312831

> <JCHEM_AVERAGE_POLARIZABILITY>
39.60056384474903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,9bS,11aS)-8-[(1Z)-but-1-en-1-yl]-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
5.313407056000001

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37769223665474

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.668759133826596

> <JCHEM_PKA_STRONGEST_BASIC>
-0.883997415699379

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
99.86549999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07678

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL

$$$$