Mrv0541 02231217572D          

 36 38  0  0  1  0            999 V2000
    3.1983   -2.5056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921    1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    3.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793   -0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    1.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    0.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542   -0.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300   -2.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    1.8669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3069    1.4543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8778    1.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3069    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634    1.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -0.0716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1634    2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489    3.1044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7344    2.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7344    1.8669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0040   -0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634    3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    0.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5740   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303   -3.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784    1.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
 18  3  1  1  0  0  0
 24  4  1  6  0  0  0
  5 23  2  0  0  0  0
  6 26  2  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  8 32  1  0  0  0  0
  8 34  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  1  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  1  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 27  1  6  0  0  0
 20 28  1  0  0  0  0
 20 31  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04845

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1CCC[C@@]2(C)O[C@@]2([H])C[C@H](NC(=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/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>
InChIKey=FABUFPQFXZVHFB-CFWQTKTJSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.056084474710595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
506.281443154

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H42N2O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,7R,10S,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_MASS>
506.698

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.426275593257778

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.845020296069034

> <JCHEM_PKA_STRONGEST_BASIC>
2.7296503475929335

> <JCHEM_POLAR_SURFACE_AREA>
112.05

> <JCHEM_REFRACTIVITY>
136.70979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,7R,10S,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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04845

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ixabepilone

$$$$