Mrv0541 09091311462D          

 49 56  0  0  0  0            999 V2000
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    3.5220   -0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1235   -0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2735   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    1.6047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    1.1922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    1.1922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4857   -2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -3.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234   -3.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    2.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2465    3.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    4.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2687   -1.5505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8055    0.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01262

> <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])COC(O[C@@]2([H])[C@H](O)[C@H]1O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C31H30O13S/c1-37-19-6-12(5-16(32)24(19)33)22-13-7-17-18(41-11-40-17)8-14(13)27(15-9-38-29(36)23(15)22)43-31-26(35)25(34)28-20(42-31)10-39-30(44-28)21-3-2-4-45-21/h2-8,15,20,22-23,25-28,30-35H,9-11H2,1H3/t15-,20+,22+,23-,25+,26+,27+,28+,30?,31-/m0/s1

> <INCHI_KEY>
HFNGFXBXLSRAKX-LRXLMJOTSA-N

> <FORMULA>
C31H30O13S

> <MOLECULAR_WEIGHT>
642.627

> <EXACT_MASS>
642.140711736

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0033562944671262146

> <JCHEM_AVERAGE_POLARIZABILITY>
62.60702978842367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R,15R,16S)-16-{[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(thiophen-2-yl)-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>
1.75

> <JCHEM_LOGP>
2.6381351363333345

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21072781161299

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.473688852096275

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685728856351058

> <JCHEM_POLAR_SURFACE_AREA>
171.82999999999998

> <JCHEM_REFRACTIVITY>
151.12719999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01262

> <NAME>
Teniposide catechol derivative

$$$$