Mrv1572004111623132D          

 36 38  0  0  0  0            999 V2000
    0.3706    1.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871    1.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3706    1.0308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2195   -1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -1.0433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2654   -0.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -1.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -0.1978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5032    0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -1.4431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3623    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871   -1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359   -0.2228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8235    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986    1.2265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -2.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -2.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    0.1936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7992    1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -2.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    2.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481    0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289    1.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9  8  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13  3  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  6  0  0  0
 17 23  1  0  0  0  0
 18  7  2  0  0  0  0
 19 20  1  0  0  0  0
 20 11  2  0  0  0  0
 21  4  2  0  0  0  0
 22  9  2  0  0  0  0
 23 34  1  0  0  0  0
 24  2  1  0  0  0  0
 17 25  1  6  0  0  0
 12 26  1  1  0  0  0
  2 27  1  1  0  0  0
 28  5  1  0  0  0  0
 29  5  1  0  0  0  0
  6 30  1  1  0  0  0
 31 16  1  0  0  0  0
 32 18  1  0  0  0  0
 33 24  1  0  0  0  0
 34 33  1  0  0  0  0
 23 35  1  1  0  0  0
  2  3  1  0  0  0  0
 18 19  1  0  0  0  0
  5  4  1  0  0  0  0
  3 36  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04845

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O2)C(\C)=C\C1=CSC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1

> <INCHI_KEY>
FABUFPQFXZVHFB-PVYNADRNSA-N

> <FORMULA>
C27H42N2O5S

> <MOLECULAR_WEIGHT>
506.7

> <EXACT_MASS>
506.281443634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.86362995150663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.3935731543333327

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.42627559325354

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.845020296062923

> <JCHEM_PKA_STRONGEST_BASIC>
2.729351082092086

> <JCHEM_POLAR_SURFACE_AREA>
112.05000000000001

> <JCHEM_REFRACTIVITY>
136.7098

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ixabepilone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04845

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ixabepilone

> <SYNONYMS>
Aza-epothilone B; Azaepothilone B; Ixabepilone

> <PRODUCTS>
Ixempra

$$$$