Mrv0541 05041403292D          

 42 44  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
    0.5310    2.9297    0.0000 C   0  0  0  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
    0.9100    6.5209    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
   -0.4112    0.3001    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
    2.0196   -0.5455    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
    1.7145    3.7305    0.0000 C   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
    3.8226    3.1646    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
    2.8425   -0.4868    0.0000 C   0  0  1  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
    4.0260    0.3140    0.0000 C   0  0  2  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
    1.2522    4.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    2.3052    0.0000 C   0  0  1  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
    0.6327    1.5044    0.0000 C   0  0  1  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
    3.2031    0.2553    0.0000 C   0  0  1  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
    3.9243    1.7393    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
    1.5332    5.1894    0.0000 N   0  0  0  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
    2.5374    3.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -0.4280    0.0000 O   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
    2.6391    2.3639    0.0000 O   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
    0.1991    5.2341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    4.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -1.2288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -0.5066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933    2.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455    3.2233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -0.5676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 15  1  1  1  0  0  0
 15  9  1  0  0  0  0
 16  2  1  0  0  0  0
 16 11  2  0  0  0  0
 17  3  1  6  0  0  0
 18  4  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  2  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  1  0  0  0
 21 13  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 15  1  0  0  0  0
 24 17  1  0  0  0  0
 25 17  1  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  1  0  0  0  0
 27  7  1  6  0  0  0
 27 10  1  0  0  0  0
 27 22  1  0  0  0  0
 28 18  2  0  0  0  0
 28 19  1  0  0  0  0
 21 29  1  6  0  0  0
 30 23  2  0  0  0  0
 24 31  1  1  0  0  0
 32 25  2  0  0  0  0
 33 20  1  0  0  0  0
 33 23  1  0  0  0  0
 34 22  1  0  0  0  0
 34 27  1  0  0  0  0
 35 14  1  0  0  0  0
 35 18  1  0  0  0  0
 36 11  1  0  0  0  0
 15 37  1  6  0  0  0
 17 38  1  1  0  0  0
 20 39  1  6  0  0  0
 21 40  1  1  0  0  0
 22 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03010

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\C)[C@]1([H])C[C@]2([H])O[C@]2(C)CCC[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)C(=O)C(C)(C)[C@@]([H])(O)CC(=O)O1)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>
QXRSDHAAWVKZLJ-PVYNADRNSA-N

> <FORMULA>
C27H41NO6S

> <MOLECULAR_WEIGHT>
507.683

> <EXACT_MASS>
507.265458739

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.314897994240467e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
56.109865282704675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.728657526386598

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.089751000075088

> <JCHEM_PKA_STRONGEST_BASIC>
2.7263326959835403

> <JCHEM_POLAR_SURFACE_AREA>
109.25000000000001

> <JCHEM_REFRACTIVITY>
134.75999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03010

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01349

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Patupilone

> <SYNONYMS>
(−)-epothilone B; Epo B; Epothilone B; patupilona; Patupilone

$$$$