Mrv1652312081619482D          

 42 43  0  0  1  0            999 V2000
   -5.5617   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328   -0.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328   -1.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183   -0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -0.4314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604    0.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -0.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -0.4314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5249   -0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -0.8813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8560   -0.2014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6984    0.6398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0221    1.1920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4382    1.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    1.1953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7181    0.4286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3495    0.7142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6873    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    1.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755    1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606   -0.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511   -1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -1.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -2.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4910    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2535   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9035    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4910    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  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
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 27  1  1  0  0  0
 22 28  1  1  0  0  0
 21 29  1  6  0  0  0
 17 30  1  1  0  0  0
 16 31  1  6  0  0  0
 15 32  1  1  0  0  0
 15 33  1  6  0  0  0
 33 34  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001660

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C\C(O)=O.CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3

> <INCHI_IDENTIFIER>
InChI=1S/C28H47NO4S.C4H4O4/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;5-3(6)1-2-4(7)8/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t19-,20+,22-,24+,25+,26-,27+,28+;/m1./s1

> <INCHI_KEY>
YXQXDXAHCSEVSD-GCYNEOGWSA-N

> <FORMULA>
C32H51NO8S

> <MOLECULAR_WEIGHT>
609.82

> <EXACT_MASS>
609.33353878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
57.80389281549357

> <JCHEM_BIOAVAILABILITY>
0

> <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; (2E)-but-2-enedioic acid

> <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>
19.23528586908002

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.425536030670077

> <JCHEM_PKA_STRONGEST_BASIC>
9.507497628279337

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
140.7401

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <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-(diethylamino)ethyl]sulfanyl}acetate; fumaric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001660

> <NAME>
Tiamulin hydrogen fumarate

> <DRUG_DRUGBANK_ID>
DB11468

> <DRUG_NAME>
Tiamulin

> <CAS_NUMBER>
55297-96-6

> <UNII>
ION1Q02ZCX

$$$$