Marvin  10070810222D          

 26 29  0  0  1  0            999 V2000
   14.0475   -9.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0449  -10.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7581  -10.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4739  -10.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4765   -9.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7633   -9.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1871  -10.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9029  -10.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9054   -9.6248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1923   -9.2101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6212   -9.2145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6238   -8.3895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9106   -7.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1948   -8.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3293  -10.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6260  -10.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9080   -8.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6263   -7.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1897  -10.0351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6186  -10.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4092   -8.1370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4050   -9.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8920   -8.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4092   -7.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1236   -7.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8381   -7.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  1  0  0  0
 12 18  1  1  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
 21 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  1  0  0  0
 21 25  1  6  0  0  0
 25 26  3  0  0  0  0
M  END
> <ID>
CHEBI:6784

> <NAME>
mestranol

> <DEFINITION>
A terminal acetylenic compound that is (17α)-17-ethynylestra-1(10),2,4-triene substituted by a methoxy group at position 3 and a hydroxy group at position 17.

> <STAR>
3

> <SYNONYM>
Mestranol; Ethynylestradiol 3-methyl ether; 3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17beta-ol; 3-Methoxy-17alpha-ethynylestradiol; 17-ethynyl-3-methoxyoestra-1(10),2,4-trien-17beta-ol; (+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-oestratriene; (+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-estratriene

> <IUPAC_NAME>
17-ethynyl-3-methoxyestra-1(10),2,4-trien-17beta-ol

> <INN>
mestranolum; mestranol

> <FORMULA>
C21H26O2

> <MASS>
310.42994

> <MONOISOTOPIC_MASS>
310.19328

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(OC)ccc21

> <INCHI>
InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1

> <INCHIKEY>
IMSSROKUHAOUJS-MJCUULBUSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2625905

> <CAS_REGISTRY_NUMBER>
72-33-3

> <REAXYS_REGISTRY_NUMBER>
2625905

> <CHEMIDPLUS>
72-33-3

> <DRUGBANK_ACCESSION>
DB01357

> <KEGG_COMPOUND_ACCESSION>
C07618

> <KEGG_DRUG_ACCESSION>
D00575

> <LINCS_ACCESSION>
LSM-2693

> <WIKIPEDIA_ACCESSION>
Mestranol

> <PUBMED_CITATION>
12139060; 16414683

$$$$