444
  Mrv0541 02231214412D          

 50 57  0  0  1  0            999 V2000
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    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
    4.9872    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
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M  END
> <DATABASE_ID>
T3D4715

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=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/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31?,32-/m0/s1

> <INCHI_KEY>
NRUKOCRGYNPUPR-PSZSYXFXSA-N

> <FORMULA>
C32H32O13S

> <MOLECULAR_WEIGHT>
656.654

> <EXACT_MASS>
656.1563618

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
65.79977288265849

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <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-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-12-one

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.784029192333334

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.275460152375853

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.329948671524686

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6857288563510577

> <JCHEM_POLAR_SURFACE_AREA>
160.82999999999998

> <JCHEM_REFRACTIVITY>
155.6094999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
teniposide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4715

> <NAME>
Teniposide

> <CAS>
29767-20-2

> <SYNONYMS>
4'-Demethylepipodophyllotoxin 9-(4,6-O-2-thenylidene-beta-D-glucopyranoside); 4'-Demethylepipodophyllotoxin-beta-D-thenylidene glucoside; Bang Lai; Epidophyllotoxin; HSDB 6546; NSC 122819; NSC-122819; Teniposid; Téniposide; Teniposido; Teniposidum; VM-26; Vumon

> <TYPES>
Organic Compound; Ether; Ester; Drug; Nucleic Acid Synthesis Inhibitor; Antineoplastic Agent; Enzyme Inhibitor; Metabolite; Synthetic Compound

$$$$