Mrv0541 02241205372D          

 21 23  0  0  0  0            999 V2000
    1.4991    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837    0.9224    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    1.7988    1.5898    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2837    0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    3.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1864

> <DATABASE_NAME>
t3db

> <SMILES>
O[Sb](Cl)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/3C6H5.ClH.H2O.Sb/c3*1-2-4-6-5-3-1;;;/h3*1-5H;1H;1H2;/q;;;;;+2/p-2

> <INCHI_KEY>
HICAKWHAZXHQRF-UHFFFAOYSA-L

> <FORMULA>
C18H16ClOSb

> <MOLECULAR_WEIGHT>
405.53

> <EXACT_MASS>
403.992785885

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.54491212240757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
chlorotriphenylstibinous acid

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.910499999999999

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.32271803445039

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0950431317314004

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
85.12380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorotriphenylstibinous acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1864

> <NAME>
Chlorohydroxytriphenylantimony

> <CAS>
36368-97-5

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

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