Mrv1718012121822332D          

 36 38  0  0  0  0            999 V2000
    2.0617    0.6774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4811    0.0933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0617    1.5054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8004    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531    0.0933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8521   -0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811    2.0894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8244    1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    0.6808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6496   -0.7312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1526   -0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -1.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531    2.0894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7937    2.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    1.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    0.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524   -0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    0.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    1.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -0.4653    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428    0.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -1.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037   -2.1037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -2.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830   -3.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   -2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613    2.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613    3.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -1.5469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  6  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
 12 18  1  0  0  0  0
 12 19  1  6  0  0  0
 13 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
  7 10  1  0  0  0  0
 11 13  1  0  0  0  0
 16 18  1  0  0  0  0
  2 25  1  6  0  0  0
 24 26  1  0  0  0  0
  1  2  1  0  0  0  0
 26 27  1  0  0  0  0
  1  3  1  0  0  0  0
 27 28  1  0  0  0  0
  1  4  1  0  0  0  0
 28 29  1  0  0  0  0
  1  5  1  1  0  0  0
 29 30  1  0  0  0  0
  2  6  1  0  0  0  0
 28 31  1  0  0  0  0
  2  7  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 16  1  0  0  0  0
 16 35  1  6  0  0  0
 11  5  1  0  0  0  0
 13 36  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11468

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C(=O)CC[C@]11CC[C@@]([H])(C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CSCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1

> <INCHI_KEY>
UURAUHCOJAIIRQ-QGLSALSOSA-N

> <FORMULA>
C28H47NO4S

> <MOLECULAR_WEIGHT>
493.742

> <EXACT_MASS>
493.322579687

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.98137140310314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl 2-{[2-(diethylamino)ethyl]sulfanyl}acetate

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.501427563000002

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.425543437509173

> <JCHEM_PKA_STRONGEST_BASIC>
9.507497628368789

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
140.74009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl 2-{[2-(diethylamino)ethyl]sulfanyl}acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11468

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Tiamulin

> <SYNONYMS>
Tiamulin; Tiamulina; Tiamuline; Tiamulinum

> <SALTS>
Tiamulin hydrogen fumarate

$$$$