Mrv1572011121511552D          

 55 57  0  0  0  0            999 V2000
    1.3649    0.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -1.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249   -1.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950   -0.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    1.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    0.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    2.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899   -0.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399   -2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    0.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    1.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    1.1774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -0.0675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0599    0.3525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7649   -0.0675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7649   -0.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1950    1.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6600   -0.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4899    0.3075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9299    1.1325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4899    1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.3075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2099   -0.8024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8850   -1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2099    0.0524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6148    2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649   -1.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8850   -2.0474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3548    1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6200   -2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    1.6425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3399   -2.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    1.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7799    1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999    1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7649   -2.0474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4999    1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7799    0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399    0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7649   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -0.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4999   -2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 22  1  1  1  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
 19  3  1  1  0  0  0
 26  3  1  6  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
 23  5  1  1  0  0  0
  5 32  1  0  0  0  0
 18  6  1  6  0  0  0
 20  7  1  1  0  0  0
 27  8  1  6  0  0  0
  8 45  1  0  0  0  0
 31  9  1  6  0  0  0
 10 32  2  0  0  0  0
 11 42  1  0  0  0  0
 11 48  1  0  0  0  0
 41 12  1  6  0  0  0
 13 42  2  0  0  0  0
 14 43  2  0  0  0  0
 17 15  1  1  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  1  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 33  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  6  0  0  0
 31 39  1  0  0  0  0
 32 40  1  0  0  0  0
 36 38  1  0  0  0  0
 37 43  1  0  0  0  0
 38 41  1  0  0  0  0
 38 46  1  6  0  0  0
 39 42  1  0  0  0  0
 40 44  1  0  0  0  0
 41 47  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 47 51  2  0  0  0  0
 48 52  1  0  0  0  0
 48 55  1  6  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09309

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3/b12-11+,15-13+/t23-,24-,25-,26+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1

> <INCHI_KEY>
IEMDOFXTVAPVLX-YWQHLDGFSA-N

> <FORMULA>
C40H67NO14

> <MOLECULAR_WEIGHT>
785.969

> <EXACT_MASS>
785.456155841

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
83.98146535162586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.775250714333335

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.565029040517025

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.679312123677043

> <JCHEM_PKA_STRONGEST_BASIC>
7.8952276791478315

> <JCHEM_POLAR_SURFACE_AREA>
199.98

> <JCHEM_REFRACTIVITY>
201.88200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leucomycin A1

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09309

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Kitasamycin

> <SYNONYMS>
Leucomycin

> <SALTS>
Kitasamycin tartrate

$$$$