Mrv0541 09121321092D          

 45 51  0  0  0  0            999 V2000
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    5.9393    0.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    3.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808   -0.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938    3.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -3.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -4.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -0.6473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.6473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -1.4723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    0.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2735   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    2.2403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    1.8277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    1.8277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4857   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642   -2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -2.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234   -3.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    3.5349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -3.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939   -4.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    4.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -4.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175    0.1538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2687   -0.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    2.5658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    1.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22  1  1  1  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
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  5 21  2  0  0  0  0
 24  6  1  6  0  0  0
  7 30  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01265

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(=O)C(=O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H28O13/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/h3-6,10,14,19-21,23-26,28,31-32H,7-9H2,1-2H3/t10-,14+,19-,20-,21+,23-,24-,25-,26-,28+/m1/s1

> <INCHI_KEY>
SBLYXIKLMHGUJZ-FMEAWWTOSA-N

> <FORMULA>
C28H28O13

> <MOLECULAR_WEIGHT>
572.5141

> <EXACT_MASS>
572.152990982

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.468224369300958e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
54.85684222120449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.45869433166666695

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.892238674850478

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.275100878573994

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854092876640965

> <JCHEM_POLAR_SURFACE_AREA>
165.51

> <JCHEM_REFRACTIVITY>
135.19429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01265

> <NAME>
Etoposide ortho-quinone

$$$$