Mrv1902 02261920252D          

 43 43  0  0  0  0            999 V2000
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    2.1435   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8580    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2870    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7144    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  6 42  1  0  0  0  0
 43 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06804

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3

> <INCHI_KEY>
FBWNMEQMRUMQSO-UHFFFAOYSA-N

> <FORMULA>
C33H60O10

> <MOLECULAR_WEIGHT>
616.8235

> <EXACT_MASS>
616.41864814

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
77.06672959715837

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
26-(4-nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
4.819639180999998

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152114

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
103.30000000000003

> <JCHEM_REFRACTIVITY>
169.01069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonoxynol-9

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06804

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Nonoxynol-9

> <SYNONYMS>
26-(Nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol; Nonaethylene glycol mono(nonylphenyl) ether; Nonaethylene glycol nonylphenyl ether; Nonoxynol 9; Nonylphenol octa(oxyethylene) ethanol; P-Nonylphenyl polyethylene glycol ether; PEG-9 nonyl phenyl ether; Polyoxyethylene (9) nonyl phenyl ether; Tergitol NP-9; Tergitol NP9

> <PRODUCTS>
Conceptrol Options; ContraSeed; Encare; Gynol II Extra Strength; Today Vaginal Contraceptive; Vcf Contraceptive; Vcf Contraceptive Pre-filled Applicators

> <INTERNATIONAL_BRANDS>
Advantage 24; Gynoll; Today; VCF

$$$$