717
  Mrv1652305271900242D          

 26 29  0  0  1  0            999 V2000
    6.6263    1.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0993    0.5186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.7189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3614    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -0.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  6  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  3  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4745

> <DATABASE_NAME>
t3db

> <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>
(1S,2R,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-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>
19.27829748806947

> <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>
(1S,2R,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4745

> <NAME>
Norethindrone

> <CAS>
68-22-4

> <SYNONYMS>
(17-alpha)-17-Hydroxy-19-norpregn-4-en-20-yn-3-one; (17alpha)-17-Ethynyl-17-hydroxyestra-4,8(14),9-trien-3-one; 17-alpha-Ethynyl-17-beta-hydroxy-4-estren-3-one; 17-alpha-Ethynyl-17-hydroxy-4-estren-3-one; 17-alpha-Ethynyl-19-norandrost-4-en-17-beta-ol-3-one; 17-alpha-Ethynyl-19-nortestosterone; 17-alpha-Ethynyl-4-estren-17-ol-3-one; 17-beta-Hydroxy-19-norpregn-4-en-20-yn-3-one; 17-Ethinyl-19-nor-testosterone; 17-Ethynyl-17-hydroxyestr-4-en-3-one; 17-Ethynyl-17beta-hydroxyestr-4-en-3-one; 17-Ethynyl-19-Nortestosterone; 17-Hydroxy-(17alpha)-19-Norpregn-4-en-20-yn-3-one; 17-Hydroxy-17-alpha-19-Norpregn-4-en-20-yn-3-one; 17-Hydroxy-19-nor-17-alpha-pregn-4-en-20-yn-3-one; 17-Hydroxy-19-Nor-17alpha-pregn-4-en-20-yn-3-one; 17alpha-Ethinyl-17alpha-Ethinyl-19-nortestosterone; 17alpha-Ethinyl-19-Nortestosterone; 17alpha-Ethinylestra-4-en-17beta-ol-3-one; 17alpha-Ethynyl-17-hydroxy-4-estren-3-one; 17alpha-ethynyl-17-hydroxy-Estr-4-en-3-one; 17alpha-Ethynyl-17-hydroxyest-4-en-3-one; 17alpha-Ethynyl-17beta-hydroxy-19-norandrost-4-en-3-one; 17alpha-Ethynyl-17beta-hydroxyestr-4-en-3-one; 17alpha-Ethynyl-19-nor-4-androsten-17beta-ol-3-one; 17alpha-Ethynyl-19-norandrost-4-en-17beta-ol-3-one; 17alpha-Ethynyl-19-nortestosterone; 17alpha-Ethynyl-3-oxo-4-estren-17beta-ol; 17alpha-Ethynyl-4-estren-17-ol-3-one; 17alpha-pregn-4-en-20-yn-3-one; 17beta-Hydroxy-17alpha-ethynylestr-4-en-3-one; 17beta-Hydroxy-19-norpregn-4-en-20-yn-3-one; 17α-ethinyl-19-nortestosterone; 19-Nor-17-alpha-ethynyl-17-beta-hydroxy-4-androsten-3-one; 19-Nor-17-alpha-ethynylandrosten-17-beta-ol-3-one; 19-Nor-17-alpha-ethynyltestosterone; 19-Nor-17-ethinyltestosterone; 19-Nor-17alpha-Ethynyl-17beta-hydroxy-4-androsten-3-one; 19-Nor-17alpha-Ethynylandrosten-17beta-ol-3-one; 19-Nor-17alpha-ethynyltestosterone; 19-nor-17α-ethynyltestosterone; 19-Nor-ethindrone; 19-Norethinyltestosterone; 19-Norethisterone; 4-Estren-17alpha-ethynyl-17beta-ol-3-one; Anhydrohydroxynorprogesterone; Anovule; Aygestin; Camila; Conludaf; Conludag; ENT; Errin; Ethinyl-19-nortestosterone; Ethinylnortestosterone; Ethynylnortestosterone; Gestest; HEATHER; Jencycla; Jolivette; LYZA; Menzol; Micronett; Micronor; Micronovum; Mini-Pe; Mini-pill; Minovlar; NET; Nor-Q.D.; Nor-QD; Noralutin; Norcolut; Noresthisterone; Norethisteron; Norethisterone; Norethisteronum; Norethyndron; Norethynodrone; Noretisterona; Norfor; Norgestin; Noriday; Norlutate; Norluten; Norlutin; Norluton; NORLYROC; Normapause; Norpregneninlone; Norpregneninolone; Primolut N; Primolut-N; Proluteasi; Utovlan; Utovlar

> <TYPES>
Organic Compound; Ester; Drug; Metabolite; Contraceptive, Oral, Synthetic; Synthetic Compound

$$$$