Mrv0541 02231216372D          

 35 37  0  0  1  0            999 V2000
    3.3048   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -0.4868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0196   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    0.7624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4112    0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902    1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.5044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4556    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    2.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6391    2.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    3.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    2.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1078    2.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    1.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    0.3140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4883   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    0.2553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7408    0.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    2.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    2.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    3.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    4.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276    4.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    5.2341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100    6.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    5.1894    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  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  6  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  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  1  0  0  0
 11 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03010

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1CCC[C@]2(C)O[C@H]2C[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/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17-,20-,21+,22-,24+,27-/m0/s1

> <INCHI_KEY>
InChIKey=QXRSDHAAWVKZLJ-TYFQHMATSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
56.64279525612889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
507.265458739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H41NO6S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.122733758333332

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MASS>
507.683

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.72757532733004

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.0869288556428

> <JCHEM_PKA_STRONGEST_BASIC>
2.7263326959867302

> <JCHEM_POLAR_SURFACE_AREA>
109.25

> <JCHEM_REFRACTIVITY>
134.75999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epothilone B

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03010

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Epothilone B

$$$$