Mrv0541 05041404092D          

 61 64  0  0  1  0            999 V2000
    4.0309    7.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260    3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804    3.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    6.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    7.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174    6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    5.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    2.6791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0970    2.8787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2595    3.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473    6.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    0.8185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4127    2.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5656    2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    5.2694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0547    0.8185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2569    2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    3.1944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6298    5.8527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3806    4.8423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5726    2.8787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1671    5.6392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2028    4.2590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0205    6.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    1.3543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7953    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    5.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -0.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    4.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434    6.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775    4.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -0.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483    3.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    6.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    6.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    4.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    3.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    0.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371    3.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    3.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    0.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    2.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    6.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582    0.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    3.6528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056    6.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    5.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    2.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    6.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    4.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  2  0  0  0  0
 12 11  1  0  0  0  0
 18  2  1  1  0  0  0
 18 15  1  0  0  0  0
 19  3  1  6  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 22 11  1  0  0  0  0
 22 16  1  6  0  0  0
 23 12  1  0  0  0  0
 23 19  1  0  0  0  0
 24 13  1  0  0  0  0
 24 18  1  0  0  0  0
 25 14  2  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 17  1  1  0  0  0
 27 13  1  0  0  0  0
 28 24  2  0  0  0  0
 29 19  1  0  0  0  0
 30 26  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 31  1  0  0  0  0
 35  6  1  0  0  0  0
 35  7  1  0  0  0  0
 35 10  1  0  0  0  0
 36  8  1  6  0  0  0
 36 14  1  0  0  0  0
 36 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37 20  2  0  0  0  0
 38 21  2  0  0  0  0
 27 39  1  1  0  0  0
 29 40  1  6  0  0  0
 30 41  1  6  0  0  0
 31 42  1  6  0  0  0
 43  9  1  0  0  0  0
 43 16  1  0  0  0  0
 44 15  1  0  0  0  0
 44 20  1  0  0  0  0
 45 17  1  0  0  0  0
 45 35  1  0  0  0  0
 46 21  1  0  0  0  0
 33 46  1  1  0  0  0
 47 26  1  0  0  0  0
 47 34  1  0  0  0  0
 32 48  1  1  0  0  0
 34 48  1  6  0  0  0
 49 14  1  0  0  0  0
 18 50  1  6  0  0  0
 19 51  1  1  0  0  0
 22 52  1  1  0  0  0
 23 53  1  1  0  0  0
 26 54  1  6  0  0  0
 27 55  1  6  0  0  0
 29 56  1  1  0  0  0
 30 57  1  1  0  0  0
 31 58  1  1  0  0  0
 32 59  1  6  0  0  0
 33 60  1  6  0  0  0
 34 61  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01780

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C1=C2/[C@@]([H])(COC)CC[C@@]2([H])[C@@]([H])(C)[C@@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(COC(C)(C)C=C)[C@@]([H])(O)[C@]([H])(OC(C)=O)[C@@]2([H])O)C2=C(C[C@]([H])(O)[C@]12C)[C@]([H])(C)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1

> <INCHI_KEY>
KXTYBXCEQOANSX-WYKQKOHHSA-N

> <FORMULA>
C36H56O12

> <MOLECULAR_WEIGHT>
680.8226

> <EXACT_MASS>
680.377177256

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.779164536973917e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
72.71394554277813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
1.3542345273333347

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.11468924113822

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.244497904529654

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0107386395892135

> <JCHEM_POLAR_SURFACE_AREA>
170.43999999999997

> <JCHEM_REFRACTIVITY>
175.76120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01780

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01498

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fusicoccin

$$$$