Mrv1718012151819252D          

 61 63  0  0  0  0            999 V2000
   -2.9035    0.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2379   -0.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7380    0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227    0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379   -0.9437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5085    0.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308    1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -1.3586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5207   -1.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155    0.7051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3308    0.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6207    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -1.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -2.1688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8155    1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0934    0.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0683   -0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -2.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6410   -2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -2.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    1.9714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5327    1.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    0.7051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0683   -0.9437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7782    0.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -3.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -1.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389   -2.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410   -3.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934    2.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389   -1.3707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7539   -0.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123   -1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -3.4593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1483   -2.1931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6115    3.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155    3.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1532   -1.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4591   -0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -3.0398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0998   -4.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981   -4.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    2.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    4.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1532   -2.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -3.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -4.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164   -1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164   -0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317    0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591   -0.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317    0.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -1.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729   -2.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22 32  2  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  1  0  0  0
 26 35  1  1  0  0  0
 27 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  6  0  0  0
 29 39  1  0  0  0  0
 30 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  0  0  0  0
 36 43  1  1  0  0  0
 37 44  1  0  0  0  0
 39 45  1  0  0  0  0
 39 46  1  0  0  0  0
 39 47  1  1  0  0  0
 40 48  1  1  0  0  0
 41 49  1  0  0  0  0
 41 50  1  0  0  0  0
 43 51  1  0  0  0  0
 45 52  1  6  0  0  0
 46 53  1  0  0  0  0
  8  9  2  0  0  0  0
 26 33  1  0  0  0  0
 31 36  1  0  0  0  0
 40 45  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  1  0  0  0
 12  7  1  1  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  1  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  6  0  0  0
 21 15  1  6  0  0  0
 16 22  1  0  0  0  0
 16 23  1  1  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  2  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 54 55  2  0  0  0  0
 54 59  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002825

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C\C(O)=O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C(C)C)[C@@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C40H69NO12.C4H4O4/c1-16-28-40(12,47-15)33(43)23(6)31-21(4)18-39(11,53-31)35(52-37-30(42)27(17-22(5)48-37)41(13)20(2)3)24(7)32(25(8)36(45)50-28)51-29-19-38(10,46-14)34(44)26(9)49-29;5-3(6)1-2-4(7)8/h20,22-30,32,34-35,37,42,44H,16-19H2,1-15H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t22-,23+,24+,25-,26+,27+,28-,29+,30-,32+,34+,35-,37+,38-,39-,40-;/m1./s1

> <INCHI_KEY>
IDLXWTNPDREJQZ-HSOMBQIOSA-N

> <FORMULA>
C44H73NO16

> <MOLECULAR_WEIGHT>
872.059

> <EXACT_MASS>
871.492935275

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
82.93114227426645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; (2S,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-9-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-11-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy}-4-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.8987471970000005

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.263963372817944

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.633328273791903

> <JCHEM_PKA_STRONGEST_BASIC>
9.631354050261457

> <JCHEM_POLAR_SURFACE_AREA>
151.67999999999998

> <JCHEM_REFRACTIVITY>
197.85229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fumaric acid; mitemcinal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002825

> <NAME>
Mitemcinal fumarate

> <DRUG_DRUGBANK_ID>
DB06587

> <DRUG_NAME>
Mitemcinal

> <CAS_NUMBER>
154802-96-7

> <UNII>
XU63LQ260J

$$$$