Mrv0541 02241204202D          

 15 17  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
  2 15  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0275

> <DATABASE_NAME>
t3db

> <SMILES>
Cl[As]1C2=CC=CC=C2NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H9AsClN/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,15H

> <INCHI_KEY>
PBNSPNYJYOYWTA-UHFFFAOYSA-N

> <FORMULA>
C12H9AsClN

> <MOLECULAR_WEIGHT>
277.581

> <EXACT_MASS>
276.963948417

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.071926282345444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-chloro-5,10-dihydrophenarsazinine

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.5438999999999994

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.83128659629577

> <JCHEM_PKA_STRONGEST_BASIC>
0.27070545608492746

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
59.513100000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adamsite

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0275

> <NAME>
Adamsite

> <CAS>
578-94-9

> <SYNONYMS>
10-Chloro-5, 10-dihydrophenarsazine; 10-chloro-5,10-dihydro-Phenarsazine; 10-Chloro-5,10-dihydroarsacridine; 5-Aza-10-arsenaanthracene chloride; Adamsit; Chloro diphenylaminearsine; Chlorophenarsazene; Diphenylamine chloroarsine; Diphenylaminechlorarsine; Diphenylaminechloroarsine; Diphenylaminochloroarsine; Phenarsazine chloride; Phenazarsine chloride

> <TYPES>
Arsenic Compound; Organic Compound; Amine; Industrial/Workplace Toxin; Synthetic Compound

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