257
  Mrv1652305271900062D          

 25 28  0  0  0  0            999 V2000
    2.6961   -1.4598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.0153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    2.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
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 13 22  2  0  0  0  0
 14 16  2  0  0  0  0
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M  END
> <DATABASE_ID>
T3D2729

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H

> <INCHI_KEY>
VNFPBHJOKIVQEB-UHFFFAOYSA-N

> <FORMULA>
C22H17ClN2

> <MOLECULAR_WEIGHT>
344.837

> <EXACT_MASS>
344.108026261

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.24884289807099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2-chlorophenyl)diphenylmethyl]-1H-imidazole

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
5.8394516706666675

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.623921641469917

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
103.76450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clotrimazole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2729

> <NAME>
Clotrimazole

> <CAS>
23593-75-1

> <SYNONYMS>
(Chlorotrityl)imidazole; 1-((2-Chlorophenyl)diphenylmethyl)-1H-imidazole; 1-(alpha-(2-Chlorophenyl)benzhydryl)imidazole; 1-(O-Chloro-alpha,alpha-diphenylbenzyl)imidazole; 1-(o-Chloro-α,α-diphenylbenzyl)imidazole; 1-(O-Chlorotrityl)imidazole; 1-(α-(2-Chlorophenyl)benzhydryl)imidazole; Canesten; Canesten 1-Day Cream Combi-Pak; Canesten 1-Day Therapy; Canesten 3-Day Therapy; Canesten 6-Day Therapy; Canesten Combi-Pak 1-Day Therapy; Canesten Combi-Pak 3-Day Therapy; Canesten Cream; Canesten Solution; Canestine; Canifug; Chlotrimazole; Clotrimaderm; Clotrimaderm Cream; Clotrimazol; Clotrimazolum; Desamix F; Empecid; Fem Care; FemCare; Fungicip; Gyne lotrimin; Gyne-lotrimin; Gyne-Lotrimin 3; Gyne-Lotrimin 3 Combination Pack; Gyne-Lotrimin Combination Pack; Gyne-Lotrimin3; Gyne-Lotrimin3 Combination Pack; Gynix; Lopac-C-6019; Lotrimax; Lotrimin; Lotrimin AF; Lotrimin AF Cream; Lotrimin AF Jock-Itch Cream; Lotrimin AF Lotion; Lotrimin AF Solution; Lotrimin Cream; Lotrimin Lotion; Lotrimin Solution; Lotrisone; Mono-baycuten; Monobaycuten; Mycelax; Mycelex; Mycelex 7; Mycelex Cream; Mycelex G; Mycelex OTC; Mycelex Solution; Mycelex Troches; Mycelex Twin Pack; Mycelex-7; Mycelex-7 Combination Pack; Mycelex-G; Mycelex: MycosporinRimazole; Myclo Cream; Myclo Solution; Myclo Spray Solution; Myclo-Derm; Myclo-Gyne; Mycosporin; Mykosporin; Neo-Zol Cream; Otomax; Pedisafe; Prestwick_120; Rimazole; Tibatin; Trimysten; Trivagizole 3; Veltrim

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Anti-Infective Agent, Local; Food Toxin; Antifungal Agent; Growth Inhibitor; Metabolite; Synthetic Compound; 14-alpha Demethylase Inhibitor

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