Mrv1652310211600112D          

 38 41  0  0  1  0            999 V2000
    1.0360   -4.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773   -3.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085   -2.7940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -2.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -2.8890    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    0.1378    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
    0.6327    1.5044    0.0000 C   0  0  2  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
    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  0  0  0  0  0  0  0  0  0  0
    2.6391    2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    3.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8226    3.1646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2849    2.4813    0.0000 C   0  0  2  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
    3.1014    1.6806    0.0000 O   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
    4.0260    0.3140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2031    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048   -1.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -0.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856    1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832    3.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    3.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 11  6  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 11 29  1  0  0  0  0
 25 30  1  1  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
 21 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 20 36  1  6  0  0  0
 19 37  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12391

> <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](CC=C)[C@H]1O)C1=CC=C2SC(C)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H41NO6S/c1-7-9-20-27(34)17(2)10-8-13-30(6)25(37-30)15-22(19-11-12-23-21(14-19)31-18(3)38-23)36-26(33)16-24(32)29(4,5)28(20)35/h7,11-12,14,17,20,22,24-25,27,32,34H,1,8-10,13,15-16H2,2-6H3/t17-,20+,22-,24-,25-,27-,30+/m0/s1

> <INCHI_KEY>
BFZKMNSQCNVFGM-UCEYFQQTSA-N

> <FORMULA>
C30H41NO6S

> <MOLECULAR_WEIGHT>
543.72

> <EXACT_MASS>
543.265459218

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
59.69193448904958

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
5.102378217999998

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.71635787035969

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.082300699466764

> <JCHEM_PKA_STRONGEST_BASIC>
2.8779554905747644

> <JCHEM_POLAR_SURFACE_AREA>
109.25000000000001

> <JCHEM_REFRACTIVITY>
145.71490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sagopilone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12391

> <SECONDARY_ACCESSION_NUMBERS>
DB05654

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sagopilone

> <SYNONYMS>
Sagopilone

$$$$