1007
  Mrv0541 02231215102D          

 23 25  0  0  1  0            999 V2000
    2.9557   -0.6862    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -3.1613    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4826    3.1613    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.7808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    0.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    1.3763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    2.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -2.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    1.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    2.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01007

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2

> <INCHI_KEY>
QXHHHPZILQDDPS-UHFFFAOYSA-N

> <FORMULA>
C16H13Cl3N2OS

> <MOLECULAR_WEIGHT>
387.711

> <EXACT_MASS>
385.981416859

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2307106920525061

> <JCHEM_AVERAGE_POLARIZABILITY>
36.842062059055976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.298761608666666

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.476978025530997

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
94.52850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01007

> <SECONDARY_ACCESSION_NUMBERS>
APRD01262

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tioconazole

> <SYNONYMS>
Tioconazol; Tioconazole; Tioconazolum

> <PRODUCTS>
Basic Care Tioconazole; Basic Care Tioconazole 1; CareOne Tioconazole 1; Dg Health Tioconazole 1; Equaline Tioconazole 1; Equate tioconazole 1 day; Foster and Thrive Tioconazole; Good Neighbor Pharmacy Tioconazole 1; Good Sense Tioconazole 1; Gynecure Com.pk.vag Ont6.5%vulvar Crm1% W/w; Gynecure Com.pk.vag Ovule300mg Vulv.crm1%w/w; Gynecure External Cream 1% (refill); Gynecure Tandempk.vag Ont6.5%/vulv.crm1%-w/w; Gynecure Tandempk.vag Ov.300mg/vulv.crm1%w/w; Gynecure Vaginal Ointment 6.5% W/w; Gynecure Vaginal Ovule 300mg; Healthy Accents Tioconazole 1; Image Essentials Tioconazole Treatment; Leader Ticonazole; Leader Tioconastat 1 1 Dose Treatment; Monistat Tioconazole 1; ShopRite Tioconazole 1; Signature Care Tioconazole 1; Smart Sense Tioconazole 1; Sunmark Tioconazole 1; TIOCONAZOLE Ointment 6.5%; Tioconazole; Tioconazole 1; Tioconazole 1 1 Dose Treatment; Tioconazole 1 Day; Topcare Tioconazole 1; Trosyd AF Cream 1%; Trosyd J Cream 1% W/w; Up and up tioconazole 1; Vagistat; Vagistat-1

> <INTERNATIONAL_BRANDS>
GyneCure; Monistat 1; Trosyd; Trosyl

> <SALTS>
Tioconazole hydrochloride

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