Mrv0541 07091309132D          

 41 47  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5577   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907   -2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  2  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  2  0  0  0  0
 18  4  2  0  0  0  0
 19  8  1  0  0  0  0
 20 11  1  6  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  2  0  0  0  0
 22 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 13  1  0  0  0  0
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 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
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 30 22  1  0  0  0  0
 23 31  1  6  0  0  0
 24 32  1  1  0  0  0
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 34  2  1  0  0  0  0
 34 18  1  0  0  0  0
 35  8  1  0  0  0  0
 35 10  1  0  0  0  0
 36  7  1  0  0  0  0
 36 27  1  0  0  0  0
 37  9  1  0  0  0  0
 37 16  1  0  0  0  0
 38  9  1  0  0  0  0
 38 17  1  0  0  0  0
 39 10  1  0  0  0  0
 39 26  1  0  0  0  0
 40 19  1  0  0  0  0
 40 28  1  0  0  0  0
 25 41  1  1  0  0  0
 41 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00367

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(O)=C1O)[C@@H]1C2C(COC2=O)[C@@H](OC2OC3CO[C@@H](C)OC3[C@H](O)[C@H]2O)C2=CC3=C(OCO3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O13/c1-10-35-8-19-26(39-10)23(31)24(32)28(40-19)41-25-13-6-17-16(37-9-38-17)5-12(13)20(21-14(25)7-36-27(21)33)11-3-15(29)22(30)18(4-11)34-2/h3-6,10,14,19-21,23-26,28-32H,7-9H2,1-2H3/t10-,14?,19?,20+,21?,23-,24-,25+,26?,28?/m1/s1

> <INCHI_KEY>
CYOJPLOJEPTJMM-RCQFJHMNSA-N

> <FORMULA>
C28H30O13

> <MOLECULAR_WEIGHT>
574.53

> <EXACT_MASS>
574.168641046

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0033562900430425223

> <JCHEM_AVERAGE_POLARIZABILITY>
56.3598992426652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,16R)-16-{[(2R,7R,8R)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(3,4-dihydroxy-5-methoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.014536401666667

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210866820968908

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.473689107568173

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854092876640965

> <JCHEM_POLAR_SURFACE_AREA>
171.82999999999998

> <JCHEM_REFRACTIVITY>
134.53889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00367

> <NAME>
3'-demethyletoposide

$$$$