Mrv1572003201609352D          

 19 20  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   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
   -2.8579   -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
   -4.2868   -0.0000    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
   -3.5724    1.2375    0.0000 C   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
   -5.0013    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11155

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(NC(=O)NC2=CC(Cl)=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)

> <INCHI_KEY>
ICUTUKXCWQYESQ-UHFFFAOYSA-N

> <FORMULA>
C13H9Cl3N2O

> <MOLECULAR_WEIGHT>
315.58

> <EXACT_MASS>
313.978046

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
28.185343458861702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)urea

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.93078919

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.943820764495491

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.420053761500927

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6150776875486175

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
80.46719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triclocarban

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11155

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Triclocarban

> <SYNONYMS>
1-(3',4'-dichlorophenyl)-3-(4'-chlorophenyl)urea; 3,4,4'-trichloro carbanilide; 3,4,4'-trichlorocarbanilide; 3,4,4'-trichlorodiphenylurea; N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea; Triclocarban

> <PRODUCTS>
1st Date antibacterial Deodorant (Gold); 1st Date antibacterial Deodorant (Green); 1st Date antibacterial Deodorant (White); AmerFresh Antibacterial Deodorant; Amerfresh Antibacterial Deodorant; Antibacterial Beauty; Antibacterial Deodorant; Antibacterial Gold; Antibacterial Golden Burst; Antibacterial Ocean Fresh; Avon Clearskin Antibacterial Cleansing Cake; Bob Barker Antibacterial wrapped body; Cetaphil Gentle Cleansing Antibacterial Bar; Clearskin 2 Cleansing Cake 1.5%; Coralite Antibacterial; Coralite Antibacterial Natural Oat; Coralite Ultra Antibacterial Deodorant; Cuticura Med Soap Original Formula 1%; Cuticura Medicated Antibacterial Bar; Cuticura Medicated Antibacterial Bar - Dry Skin Formula; Cuticura Medicated Antibacterial Bar - Original Formula; Cuticura Medicated Antibacterial Bar-oily Skin Formula; Cuticura Medicated Soap Unscented 1%; DG Body Antibacterial Deodorant 3.5 oz bar; Deodorant; Dial Aloe Aloe; Dial Gold Bar Antibacterial Deodorant Soap; Dial Odor Armor Odor Armor; Dial White; Dial antibacterial; Dollar General Gold; Freshscent Antibacterial Deodorant; Freshscent Sport Antibacterial; Image Essentials Gold; Lucky antibacterial deodorant; MIMO Aloe Vera Antibacterial; MIMO Deep Clean Antibacterial; MIMO Gold Antibacterial; MIMO Oats Avena Antibacterial; Madina African Black; Madina Antibacterial; MegaFresh Antibacterial Deodorant; NEXT 1 Anti-bacterial; Next 1 Anti-Bacterial Sport; Personal Care Antibacterial; Protex BALANCE ANTIBACTERIAL HAND; Protex Deep Clean; Protex Oats; Rite Aid Renewal Gold Deodorant; Safeguard Antibacterial Bar Beige; Safeguard Antibacterial White with Aloe; Zarina Medicated Antiseptic Soap; a.c.care Bees Foam Cleanser; a.c.care Bees Foam Cleanser Troubled Skin Care 2 pcs Set; a.c.care Bees Troubled Skin Care 2 pcs Set

> <INTERNATIONAL_BRANDS>
Cutisan; Nobacter; Solubacter

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