05140812122D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
   23.9467  -12.7255    0.0000 C   0  0  1  0  0  0           0  0  0
   23.9567  -11.9235    0.0000 C   0  0  2  0  0  0           0  0  0
   23.2121  -13.1306    0.0000 C   0  0  2  0  0  0           0  0  0
   24.6687  -13.1675    0.0000 C   0  0  1  0  0  0           0  0  0
   23.2514  -11.5057    0.0000 C   0  0  0  0  0  0           0  0  0
   24.7066  -11.4815    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9567  -11.0985    0.0000 O   0  0  0  0  0  0           0  0  0
   22.5025  -12.7244    0.0000 C   0  0  1  0  0  0           0  0  0
   23.2121  -13.9555    0.0000 O   0  0  0  0  0  0           0  0  0
   25.4149  -12.7471    0.0000 C   0  0  0  0  0  0           0  0  0
   24.6687  -13.9923    0.0000 N   0  0  3  0  0  0           0  0  0
   22.5095  -11.8994    0.0000 C   0  0  0  0  0  0           0  0  0
   23.2514  -10.6809    0.0000 O   0  0  0  0  0  0           0  0  0
   25.4215  -11.9350    0.0000 C   0  0  0  0  0  0           0  0  0
   24.7066  -10.6566    0.0000 O   0  0  0  0  0  0           0  0  0
   21.7813  -13.1295    0.0000 C   0  0  2  0  0  0           0  0  0
   26.1307  -13.1596    0.0000 O   0  0  0  0  0  0           0  0  0
   25.3762  -14.3999    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9486  -14.4054    0.0000 C   0  0  0  0  0  0           0  0  0
   21.8108  -11.4740    0.0000 C   0  0  0  0  0  0           0  0  0
   26.1373  -11.5225    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0776  -12.7116    0.0000 C   0  0  0  0  0  0           0  0  0
   21.1455  -13.6528    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0776  -11.8866    0.0000 C   0  0  0  0  0  0           0  0  0
   21.8108  -10.6491    0.0000 O   0  0  0  0  0  0           0  0  0
   26.8569  -11.9395    0.0000 N   0  0  0  0  0  0           0  0  0
   26.1373  -10.7024    0.0000 O   0  0  0  0  0  0           0  0  0
   20.3613  -13.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3928  -11.4740    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6470  -12.7013    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6470  -11.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3928  -10.6492    0.0000 O   0  0  0  0  0  0           0  0  0
   23.9467  -13.5500    0.0000 H   0  0  0  0  0  0           0  0  0
   22.5025  -13.5493    0.0000 H   0  0  0  0  0  0           0  0  0
   21.9917  -13.9250    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  2  7  1  1     0  0
  3  8  1  0     0  0
  3  9  1  1     0  0
  4 10  1  0     0  0
  4 11  1  1     0  0
  5 12  2  0     0  0
  5 13  1  0     0  0
  6 14  1  0     0  0
  6 15  2  0     0  0
  8 16  1  0     0  0
 10 17  1  0     0  0
 11 18  1  0     0  0
 11 19  1  0     0  0
 12 20  1  0     0  0
 14 21  1  0     0  0
 16 22  1  0     0  0
 16 23  1  1     0  0
 20 24  1  0     0  0
 20 25  2  0     0  0
 21 26  1  0     0  0
 21 27  2  0     0  0
 22 28  1  0     0  0
 24 29  1  0     0  0
 28 30  2  0     0  0
 29 31  2  0     0  0
 29 32  1  0     0  0
  8 12  1  0     0  0
 10 14  2  0     0  0
 22 24  2  0     0  0
 30 31  1  0     0  0
  1 33  1  1     0  0
  8 34  1  1     0  0
 16 35  1  0     0  0
M  END
> <ID>
CHEBI:27701

> <NAME>
oxytetracycline

> <DEFINITION>
A tetracycline used for treatment of infections caused by a variety of Gram positive and Gram negative microorganisms including Mycoplasma pneumoniae, Pasteurella pestis, Escherichia coli, Haemophilus influenzae (respiratory infections), and Diplococcus pneumoniae.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7871; CHEBI:521157; CHEBI:25811; CHEBI:596903

> <SYNONYM>
Oxytetracycline amphoteric; Oxytetracycline (anhydrous); Oxytetracyclin; Oxyterracine; Oxyterracin; 5-Hydroxytetracycline

> <IUPAC_NAME>
(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <INN>
oxytetracyclinum; oxitetraciclina

> <FORMULA>
C22H24N2O9

> <MASS>
460.43400

> <MONOISOTOPIC_MASS>
460.14818

> <CHARGE>
0

> <SMILES>
[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C

> <INCHI>
InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1

> <INCHIKEY>
IWVCMVBTMGNXQD-PXOLEDIWSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2714587

> <CAS_REGISTRY_NUMBER>
79-57-2

> <GMELIN_REGISTRY_NUMBER>
623487

> <REAXYS_REGISTRY_NUMBER>
2714587

> <CHEMIDPLUS>
79-57-2

> <DRUGBANK_ACCESSION>
DB00595

> <KEGG_COMPOUND_ACCESSION>
C06624

> <KNAPSACK_ACCESSION>
C00017127

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK07000005

> <PESTICIDES_ACCESSION>
oxytetracycline

> <WIKIPEDIA_ACCESSION>
Oxytetracycline

> <PUBMED_CITATION>
1650428; 17386724; 1833366; 21136283; 21488905; 22013404; 24247133; 24281679; 24290103; 24362004; 24510709; 24607684; 24853528; 24983832; 25019386; 25035320; 25081007; 17870541; 17638695

$$$$