Mrv1909 08021915032D          

 35 36  0  0  0  0            999 V2000
   -0.7682    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830   -0.6289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1609   -0.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856    0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715    2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    2.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    3.1947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0824    2.0323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8989    2.8369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8897    0.3636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2464    1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306    1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -0.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    2.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    1.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439    3.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    4.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -1.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256   -2.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -3.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -3.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -4.0198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613   -3.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -0.8338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
 14  1  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16  6  1  0  0  0  0
  5 17  2  0  0  0  0
 11 18  1  1  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  2  0  0  0  0
  9 22  1  6  0  0  0
 10 23  1  6  0  0  0
  8 24  1  6  0  0  0
 15 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  2  0  0  0  0
 31 28  2  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 30 33  1  0  0  0  0
 26 34  1  0  0  0  0
  2 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01873

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C\C=C(C)/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)C(\C)=C\C1=CSC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1

> <INCHI_KEY>
XOZIUKBZLSUILX-GIQCAXHBSA-N

> <FORMULA>
C27H41NO5S

> <MOLECULAR_WEIGHT>
491.683

> <EXACT_MASS>
491.270544117

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.61896814732853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
5.096309272666666

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.728649129559692

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.089746225799484

> <JCHEM_PKA_STRONGEST_BASIC>
2.726300031922144

> <JCHEM_POLAR_SURFACE_AREA>
96.72

> <JCHEM_REFRACTIVITY>
136.04309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epothilone D

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01873

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01350

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Epothilone D

> <SYNONYMS>
(-)-desoxyepothilone B; 12,13-desoxyepothilone B; Desoxyepothilone B

$$$$