823
  Mrv0541 02231215022D          

 32 35  0  0  1  0            999 V2000
    8.9774    0.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8152   -0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -1.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5284    0.1238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5284   -0.7012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8139   -1.1137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0994   -0.7012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3090    0.3753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8139    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3090   -0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487   -1.1193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7906   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8272   -1.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5284    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -1.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0555    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -1.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7304    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8019    1.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3987    1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5983   -1.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3880   -1.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6710   -0.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614   -0.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 24  1  0  0  0  0
 23  2  1  1  0  0  0
  2 27  1  0  0  0  0
  3 24  2  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  6  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  1  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  3  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00823

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1

> <INCHI_KEY>
InChIKey=ONKUMRGIYFNPJW-KIEAKMPYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.109316003685606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
384.230059512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H32O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,14R,15S)-5-(acetyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl acetate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.6881402700000017

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
384.5085

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.728312793878715

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
106.62490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethynodiol diacetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00823

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ethynodiol

> <SYNONYMS>
Etinodiol; Étynodiol ; Etynodiol; Etynodiolum

> <BRANDS>
Conova; Continuin; Dernulen; Femulen; Luteonorm; Luto-Metrodiol; Metrodiol

> <SALTS>
Ethinodiol Diacetate; Metrodiol Diacetate

$$$$