Mrv0541 02231214482D          
 
 35 38  0  0  1  0            999 V2000
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   13.9889  -11.1212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2949   -9.8795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7214   -9.8934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2774  -11.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6970  -11.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9819  -11.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5729  -10.2841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2879   -8.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4259  -10.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7319   -9.0703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659  -11.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3124  -12.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4154  -11.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6830  -12.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8614   -9.8655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1514   -9.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4538   -8.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7389   -8.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544  -11.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1270  -11.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1429  -10.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8649   -8.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1393  -11.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8509  -12.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1130  -12.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4279   -9.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4279  -11.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7129  -10.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7129  -11.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4313  -12.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9959   -9.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659   -9.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352   -9.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 12  1  0  0  0  0
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 16 35  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3953

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
IWVCMVBTMGNXQD-PXOLEDIWSA-N

> <FORMULA>
C22H24N2O9

> <MOLECULAR_WEIGHT>
460.434

> <EXACT_MASS>
460.148180376

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.40460832989841

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-4.59838354675032

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.55399074769009

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2429522558923649

> <JCHEM_PKA_STRONGEST_BASIC>
7.75106864581506

> <JCHEM_POLAR_SURFACE_AREA>
201.85

> <JCHEM_REFRACTIVITY>
115.39819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxytetracycline

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3953

> <NAME>
Oxytetracycline

> <CAS>
79-57-2

> <SYNONYMS>
2058-46-0 (Mono-hydrochloride); 5-Hydroxy-Tetracycline; 5-Hydroxytetracycline; 6153-64-6 (Di-hydrate); 6153-65-7 (Di-hydrochloride salt, di-hydrate); 7179-50-2 (Calcium (1:1) salt); 79-57-2 (ANHYDROUS); Abbocin; Adamycin; Anglocycline; Antibiotic TM 25; Berkmycen; Biostat; Biostat pa; Bisolvomycin; Corsamycin; Dabicycline; Dalimycin; Embryostat; Fanterrin; Galsenomycin; Geomycin; Geotilin; Hydroxytetracycline; Hydroxytetracyclinum; Imperacin; Lenocycline; Liquamycin; Liquamycin LA 200; Macocyn; Medamycin; Mepatar; Mycoshield TMQTHC 20; NSC 9169; NSC9169 (HCL); Oksisyklin; Ossitetraciclina; OTC; Oxacin; Oxacycline; Oxitetraciclina; Oxitetracyclin; Oxitetracyclinum; Oxy-kesso-tetra; Oxydon; Oxymycin; Oxymykoin; Oxypam; Oxypan; Oxysteclin; Oxyterracin; Oxyterracine; Oxyterracyna; Oxyterracyne; Oxytetracid; Oxytetracyclin; Oxytétracycline; Oxytetracycline (anhydrous); Oxytetracycline amphoteric; Oxytetracycline anhydrous; Oxytetracycline calcium; Oxytetracyclinum; Pennox 200; Proteroxyna; Riomitsin; Ryomycin; Solkaciclina; Stecsolin; Stevacin; Tarocyn; Tarosin; Teravit; Terrados; Terrafungine; Terramitsin; Terramycin; Tetran; Tetrasona; Unimycin; Ursocyclin; Ursocycline; Vendarcin

> <TYPES>
Organic Compound; Drug; Food Toxin; Metabolite; Synthetic Compound; Tetracycline

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