Mrv0541 02231215472D          

 34 35  0  0  1  0            999 V2000
    4.2868   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.6536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.7661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    8.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    9.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.6536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.2411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    8.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.4340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    4.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  1  0  0  0
 10 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01873

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1CCC\C(C)=C/C[C@@H](OC(=O)C[C@@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H]1O)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>
InChIKey=XOZIUKBZLSUILX-UKMAFROXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.10866720942915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
491.270544117

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H41NO5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7S,8R,9S,13Z,16R)-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_MASS>
491.683

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.727566724167442

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.086923380283231

> <JCHEM_PKA_STRONGEST_BASIC>
2.726300031925332

> <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

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Epothilone D

$$$$