Mrv1718012121823432D          

 26 29  0  0  0  0            999 V2000
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    0.6793   -0.9524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7495   -0.9524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0350   -2.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -2.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.5399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1784   -0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -2.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -0.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -1.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -0.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    0.2850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3938    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -0.5399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3938   -1.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    0.5399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8929    0.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    2.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 21  1  0  0  0  0
  2 18  1  1  0  0  0
  3 16  1  1  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  9 15  2  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  6  0  0  0
 21 11  1  0  0  0  0
 11 13  1  0  0  0  0
 19 12  1  0  0  0  0
 12 14  1  0  0  0  0
 23 13  1  0  0  0  0
 21 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 20  1  1  0  0  0
 21 22  1  6  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  3  0  0  0  0
M  END
> <DATABASE_ID>
DB00717

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1

> <INCHI_KEY>
VIKNJXKGJWUCNN-XGXHKTLJSA-N

> <FORMULA>
C20H26O2

> <MOLECULAR_WEIGHT>
298.4192

> <EXACT_MASS>
298.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.59020487980803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.2172279373333335

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.2510585579962

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.594932036943536

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6634024140734995

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.4245

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norethindrone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00717

> <SECONDARY_ACCESSION_NUMBERS>
APRD00679

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Norethisterone

> <SYNONYMS>
(17alpha)-17-ethynyl-17-hydroxyestra-4,8(14),9-trien-3-one; 17-hydroxy-19-nor-17-α-pregn-4-en-20-yn-3-one; 17-hydroxy-19-nor-17α-pregn-4-en-20-yn-3-one; 17-α-ethynyl-17-hydroxy-4-estren-3-one; 17-α-ethynyl-19-norandrost-4-en-17-β-ol-3-one; 17-α-ethynyl-19-nortestosterone; 17-α-ethynyl-4-estren-17-ol-3-one; 17-β-hydroxy-19-norpregn-4-en-20-yn-3-one; 17α-ethinyl-19-nortestosterone; 17α-ethinylestra-4-en-17β-ol-3-one; 17α-ethynyl-17-hydroxy-4-estren-3-one; 17α-ethynyl-17β-hydroxy-19-norandrost-4-en-3-one; 17α-ethynyl-19-nor-4-androsten-17β-ol-3-one; 17α-ethynyl-19-norandrost-4-en-17β-ol-3-one; 17α-ethynyl-19-nortestosterone; 17α-ethynyl-4-estren-17-ol-3-one; 17β-hydroxy-19-norpregn-4-en-20-yn-3-one; 19-nor-17-α-ethynyl-17-β-hydroxy-4-androsten-3-one; 19-nor-17-α-ethynylandrosten-17-β-ol-3-one; 19-nor-17-α-ethynyltestosterone; 19-Nor-17alpha-ethynyl-17beta-hydroxy-4-androsten-3-one; 19-nor-17α-ethynyl-17β-hydroxy-4-androsten-3-one; 19-nor-17α-ethynylandrosten-17β-ol-3-one; 19-nor-17α-ethynyltestosterone; 19-nor-ethindrone; 19-norethisterone; 4-estren-17α-ethynyl-17β-ol-3-one; Norethindrone; Norethisteron; Noréthistérone; Norethisterone; Norethisteronum; Noretisterona

> <PRODUCTS>
AUROVELA Fe; Activella; Activelle; Activelle Ld; Affodel; Alyacen 1/35; Alyacen 7/7/7; Amabelz; Aranelle; Aurovela 1.5/30; Aurovela 1/20; Aurovela 24 Fe; Aurovela Fe 1/20; Aygestin; Balziva; Blisovi 24 Fe; Blisovi Fe 1.5/30; Blisovi Fe 1/20; Brevicon; Brevicon 0.5/35 21 Tab; Brevicon 0.5/35 28 Tab; Brevicon 0.5/35 Tablets (21-day Pack); Brevicon 0.5/35 Tablets (28-day Pack); Brevicon 1/35 21 Tab; Brevicon 1/35 28 Tab; Brevicon 1/35 Tablets (21-day Pack); Brevicon 1/35 Tablets (28-day Pack); Briellyn; Camila; Charlotte 24Fe; CombiPatch; CombiPatch (estradiol/norethindrone acetate transdermal system); Cyclafem 1/35; Cyclafem 7/7/7; Cyonanz; Dasetta 1/35; Dasetta 7/7/7; Deblitane; ESTROSTEP Fe; Emzahh; Errin; Estalis 140/50 Mcg; Estalis 250/50 Mcg; Estalis Sequi; Estracomb; Estradiol / Norethindrone Acetate; Estradiol and Norethindrone Acetate; Etyqa; FEMCON Fe; Femhrt; Finzala; Fyavolv; GENERESS Fe; Gemmily; Generess; Gildagia; Gildess 1.5/30; Gildess 1/20; Gildess 24 Fe; Gildess Fe 1.5/30; Gildess Fe 1/20; HAILEY Fe 1/20; Hailey 1.5/30; Hailey 24 Fe; Hailey Fe 1.5/30; Heather; Incassia; Jencycla; Jevantique; Jevantique Lo; Jinteli; Jolivette; Junel 1.5/30; Junel 21 Day; Junel FE; Junel Fe 1.5/30; Junel Fe 1/20; Junel Fe 24; Junel Fe 28 Day; Kaitlib Fe; LOESTRIN 1.5/30 21 Day; LOESTRIN 1/20 21 Day; LOESTRIN Fe 1.5/30; LOESTRIN Fe 1.5/30 28 Day; LOESTRIN Fe 1/20; LOESTRIN Fe 1/20 28 Day; Larin 1.5/30; Larin 1/20; Larin 24 Fe; Larin Fe 1.5/30; Larin Fe 1/20; Layolis Fe; Leena; Lo Loestrin Fe; Lo Minastrin Fe; Loestrin 1.5/30; Loestrin 21 1.5/30; Loestrin 21 1/20; Loestrin 21 Day; Loestrin 24 Fe; Loestrin Fe 28 Day; Lolo; Lomedia 24 Fe; Lopreeza; Lupaneta Pack; Lyleq; Lyza; MICROGESTIN Fe 1.5/30; MICROGESTIN Fe 1/20; Maeve; Melodetta 24 Fe; Merzee; Mibelas 24 Fe; Microgestin; Microgestin 1.5/30; Microgestin 1/20; Microgestin 24 Fe; Microgestin Fe; Microgestin Fe 1.5/30; Microgestin Fe 1/20; Micronor; Micronor Tablets 28-day; Mimvey; Mimvey Lo; Minastrin 24 Fe; Minestrin 1/20; Modicon; Movisse; Myfembree; Necon; Necon (28 Day Regimen); Necon 0.5/35; Necon 1/35; Necon 1/35 (28 Day Regimen); Necon 10/11; Necon 777; Necon 777 777; Nexesta Fe; Nor QD; Nora BE; Nora-BE; Norethindrone; Norethindrone Acetate; Norethindrone Acetate and Ethinyl Estradiol; Norethindrone Acetate and Ethinyl Estradiol and Ferrous Fumarate; Norethindrone Acetate and Ethinyl Estradiol, and Ferrous Fumarate; Norethindrone acetate; Norethindrone acetate and ethinyl estradiol, and ferrous fumarate; Norethindrone and Ethinyl Estradiol and Ferrous Fumarate; Norethindrone and Ethinyl Estradiol, and Ferrous Fumarate; Norethindrone and ethinyl estradiol; Norethindrone and ethinyl estradiol and ferrous fumarate; Norinyl; Norinyl 1/50 -(21-day Regimen); Norinyl 1/50 -(28-day Regimen); Norinyl 1/50 21 Tab; Norinyl 1/50 28 Tab; Norlutate; Norlyda; Norlyroc; Nortrel (21 Day Regimen); Nortrel 21 Day; Nortrel 28 Day; Nortrel 7/7/7 (28 Day Regimen); Nylia 1/35; Nylia 7/7/7; Oriahnn; Ortho 0.5/35 Tablets (21 Day); Ortho 0.5/35 Tablets (28 Day); Ortho 1/35 Tablets (21 Day); Ortho 1/35 Tablets (28 Day); Ortho 10/11 Tablets (21 Day); Ortho 10/11 Tablets (28 Day); Ortho 7/7/7 Tablets (21 Day); Ortho 7/7/7 Tablets (28 Day); Ortho Micronor; Ortho Novum 1/35; Ortho Novum 135; Ortho-Novum 777; Ortho-novum; Ortho-novum 1/50 Tablets (21 Day); Ortho-novum 1/50 Tablets (28 Day); Ortho-novum 10/11; Oshih; Ovcon 35; Ovcon 50; Philith; Pirmella 1/35; Pirmella 7/7/7; Rhuzdah; Ryeqo; Select 1/35 (21-day); Select 1/35 (28-day); Sharobel; Synphasic 21 Tablets; Synphasic 28 Tablets; Synphasic-28 Tablets; TARINA Fe 1/20; Tarina 24 Fe; Tarina Fe 1/20 EQ; Taysofy; Taytulla; Tilia Fe; Tri-Legest Fe 28 Day; Tri-Norinyl; Tulana; Vyfemla; WYMZYA Fe; Wera; Wymzya Fe; Zenchent; Zenchent 0.4/35; Zenchent FE; Zeosa

> <INTERNATIONAL_BRANDS>
Conludag; Micronovum; Mini-PE; Mini-pill; Norcolut; Noriday; Norluten; Norlutin; Primolut-N; Utovlan

> <SALTS>
Norethisterone acetate

$$$$