Mrv1902 03201903572D          

 38 42  0  0  1  0            999 V2000
    1.8036   -0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.2713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4100    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.2713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045    0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4100   -0.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.9661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0189    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0189   -0.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -1.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    2.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325    2.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823   -1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114   -1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968   -1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1259   -1.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1257    0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969    0.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19  1  1  0  0  0  0
 13 15  1  0  0  0  0
 13  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
  5  1  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 20  1  6  0  0  0
  6 23  1  1  0  0  0
  3 24  1  6  0  0  0
  3 25  1  1  0  0  0
 18 26  1  0  0  0  0
 24 27  3  0  0  0  0
  7 28  2  0  0  0  0
 21 29  1  0  0  0  0
 21 22  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 31 37  1  0  0  0  0
 30 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02307

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(OC4OC(O)C(O)C(O)C4O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O7/c1-4-26-13-14(3)20-17-9-7-16(33-25-23(30)21(28)22(29)24(31)34-25)12-15(17)6-8-18(20)19(26)10-11-27(26,32)5-2/h2,12,16-25,28-32H,3-4,6-11,13H2,1H3/t16?,17-,18-,19-,20+,21?,22?,23?,24?,25?,26-,27-/m0/s1

> <INCHI_KEY>
GYFDANWSXHVECM-NIMAITSPSA-N

> <FORMULA>
C27H38O7

> <MOLECULAR_WEIGHT>
474.594

> <EXACT_MASS>
474.261753564

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.40699646188583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(1R,3aS,3bS,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-1-hydroxy-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.685106754333332

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.29527230406004

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.221296199552494

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4885131015543738

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
124.72969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bS,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-1-hydroxy-10-methylidene-2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,11H-cyclopenta[a]phenanthren-7-yl propane-2-sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02307

> <NAME>
Etonogestrel glucuronide

$$$$