Mrv1572003061613482D          

 44 45  0  0  0  0            999 V2000
    2.1845    1.1886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4726    0.7769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7638    1.2040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0549    0.7923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6570    1.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3690    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    1.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167    0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680    0.0650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1981   -0.8047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5108   -1.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8330   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090   -0.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476    0.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -1.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -1.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676   -1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007   -1.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    2.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168    2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638    2.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    0.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    0.7552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9150   -0.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -0.4824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3441   -0.0698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3441    0.7552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6294   -1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441   -1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -0.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    1.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    1.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 34  1  1  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
  4 19  1  1  0  0  0
 18 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 13 24  1  1  0  0  0
 12 25  1  1  0  0  0
 11 26  1  6  0  0  0
  9 27  1  0  0  0  0
  5 28  1  6  0  0  0
 28 29  1  0  0  0  0
  3 30  1  1  0  0  0
  2 31  1  6  0  0  0
  1 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  6  0  0  0
 38 43  1  1  0  0  0
 34 44  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06733

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@H](O1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1

> <INCHI_KEY>
XDHNQDDQEHDUTM-JQWOJBOSSA-N

> <FORMULA>
C35H58O9

> <MOLECULAR_WEIGHT>
622.84

> <EXACT_MASS>
622.408083448

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
69.33031918961508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-(propan-2-yl)oxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
5.081522923

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.36775477175016

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.6894535546142

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7344085907907704

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
174.52820000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bafilomycin A1

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06733

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bafilomycin A1

$$$$