Mrv1718005141818472D          

 60 62  0  0  0  0            999 V2000
   -1.3982   -0.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -1.6396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2043   -0.3509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1483   -1.6396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2819   -2.5234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9162   -0.7621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2043    0.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -0.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -2.5234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9959   -2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819   -3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -1.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -0.3509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9162    0.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8623   -0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -1.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -1.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099   -2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -4.6551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3462   -0.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322    0.4735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9162    1.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -1.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238   -2.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194   -5.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -4.6551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0601   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -1.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441    0.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451   -1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -0.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -1.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778   -1.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -5.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441    1.7111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9508   -1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   -2.5234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8155   -4.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322    2.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580    2.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720   -2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   -3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302    2.9467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0580    2.9467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9778   -4.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162    2.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190    3.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441    3.3600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7720    3.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441    4.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302    4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302    5.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    4.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -1.1753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0519    1.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -3.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  2  1  1  6  0  0  0
  4  2  1  0  0  0  0
  2  5  1  0  0  0  0
  6  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3 58  1  6  0  0  0
  4  8  1  1  0  0  0
  9  4  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  1  6  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  1  0  0  0
  9 17  1  0  0  0  0
  9 60  1  1  0  0  0
 10 18  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 14 22  1  1  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  6  0  0  0
 27 19  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  6  0  0  0
 23 31  1  0  0  0  0
 23 32  2  0  0  0  0
 24 33  2  0  0  0  0
 24 34  1  0  0  0  0
 27 35  1  6  0  0  0
 27 36  1  0  0  0  0
 37 30  1  6  0  0  0
 31 38  1  0  0  0  0
 39 34  1  0  0  0  0
 36 40  2  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 59  1  1  0  0  0
 39 43  1  6  0  0  0
 39 44  1  0  0  0  0
 40 45  1  0  0  0  0
 46 41  1  0  0  0  0
 47 42  1  0  0  0  0
 44 48  1  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  1  0  0  0
 46 50  1  6  0  0  0
 51 46  1  0  0  0  0
 51 47  1  0  0  0  0
 47 52  1  1  0  0  0
 51 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13456

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O1)O[C@@H]1[C@@H](C)O[C@@]([H])(O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@]([H])(OC(=O)CC)[C@@H]2OC)[C@H](O)[C@H]1N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1

> <INCHI_KEY>
DMUAPQTXSSNEDD-QALJCMCCSA-N

> <FORMULA>
C41H67NO15

> <MOLECULAR_WEIGHT>
813.979

> <EXACT_MASS>
813.451070461

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
85.96024791627988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.1853242103333326

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.823330229957463

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.709779747642624

> <JCHEM_PKA_STRONGEST_BASIC>
7.89522816289151

> <JCHEM_POLAR_SURFACE_AREA>
206.04999999999995

> <JCHEM_REFRACTIVITY>
206.51080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
midecamycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13456

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Midecamycin

> <SYNONYMS>
Espinomycin A; Medecamycin A1; Medemycin A1; Midecamycin; Midecamycin A1; Momicine; Mydecamycin A1; Platenomycin B1; Rubimycin; Turimycin P3

> <INTERNATIONAL_BRANDS>
Medemycin

$$$$