823
  Mrv0541 02231215022D          

 32 35  0  0  1  0            999 V2000
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    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
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    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
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    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
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  5  9  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
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 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
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 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>
ONKUMRGIYFNPJW-KIEAKMPYSA-N

> <FORMULA>
C24H32O4

> <MOLECULAR_WEIGHT>
384.5085

> <EXACT_MASS>
384.230059512

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
44.13225335893861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,7S,9aR,9bS,11aS)-7-(acetyloxy)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.6881402700000017

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00823

> <SECONDARY_ACCESSION_NUMBERS>
APRD00760

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ethynodiol diacetate

> <SYNONYMS>
17α-Ethynyl-19-norandrost-4-ene-3β,17-beta-diol diacetate; 17α-Ethynyl-3,17-dihydroxy-4-estrene diacetate; 17α-Ethynyl-4-estrene-3β,17β-diol diacetate; 17α-Ethynylestr-4-ene-3β,17β-diol acetate; 19-Nor-17α-pregn-4-en-20-yne-3β,17-diol diacetate; 3β, 17β-Diacetoxy-17α-ethynyl-4-oestrene; 3β,17β-Diacetoxy-19-nor-17α-pregn-4-en-20-yne; Ethynodiol diacetate; Etynodiol acetate; Etynodiol diacetate

> <PRODUCTS>
Demulen 30 (21 Day Pack); Demulen 30 (28 Day Pack); Demulen 50 (21 Day Pack); Demulen 50 (28 Day Pack); Ethynodiol Diacetate and Ethinyl Estradiol; Kelnor 1/35; Kelnor 1/50; Zovia 1/35; Zovia 1/35E-28; Zovia 1/50E-28

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

$$$$