730
  Mrv1652305271900302D          

 14 16  0  0  0  0            999 V2000
    6.4356    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    0.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.8265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510   -0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3931

> <DATABASE_NAME>
t3db

> <SMILES>
N1C2=CC=CC=C2N=C1C1=CSC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)

> <INCHI_KEY>
WJCNZQLZVWNLKY-UHFFFAOYSA-N

> <FORMULA>
C10H7N3S

> <MOLECULAR_WEIGHT>
201.248

> <EXACT_MASS>
201.036067929

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
21.02122404273875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.328917354333333

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.276095741722969

> <JCHEM_PKA_STRONGEST_BASIC>
4.075780780042961

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
64.90650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
testo

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3931

> <NAME>
Thiabendazole

> <CAS>
148-79-8

> <SYNONYMS>
1yvm; 2-(1,3-Thiazol-4-yl)-1H-benzimidazole; 2-(1,3-Thiazol-4-yl)benzimidazole; 2-(4'-Thiazolyl)benzimidazole; 2-(4-Thiazolyl)-1H-Benzimidazole; 2-(4-Thiazolyl)-Benzimidazole; 2-(4-Thiazolyl)benzimidazole; 2-(Thiazol-4-yl)benzimidazole; 2-Thiazol-4-yl-1H-benzoimidazole; 2-Thiazole-4-ylbenzimidazole; 2-[4-Thiazoly]benzimidazole; 4-(2-benzimidazolyl)thiazole; 5-(4-Thiazolyl)benzimidazole; Apl-luster; Arbotect; Biogard; Bioguard; Bovizole; Captan t; Chemviron TK 100; Cropasal; Drawipas; E-z-Ex; Eprofil; Equivet TZ; Equizole; Equizole a; Helmindrax octelmin; Hokustar HP; Hymush; Lombristop; Mertec; Mertect; Mertect 160; Mertect 340f; Mertect LSP; Metasol tk 10; Metasol TK 100; Metasol TK-100; Mintesol; Mintezol; Mintezole; Minzolum; MK 360; Mycozol; Nemacin; Nemapan; Omnizole; Ormogal; Pitrizet; Polival; RPH; Sanaizol 100; Sistesan; Storite; Syntol M100; TBDZ; TBZ; TBZ 6; TBZ 60W; Tebuzate; Tecto; Tecto 10P; Tecto 40F; Tecto 60; Tecto b; Tecto RPH; Testo; Thiaben; Thiabendazol; Thiabendazole(usan); Thiabendazole, BAN, BSI, ISO, JMAF, USAN; Thiabendazolum; Thiabendole; Thiabenzazole; Thiabenzole; Thibendole; Thibenzol; Thibenzole; Thibenzole 200; Thibenzole att; Thiprazole; Tiabenda; Tiabendazol; Tiabendazole; Tiabendazole, INN; Tiabendazolum; Tibimix 20; TMG; Tobaz; Top form wormer; Tresaderm; Triasox; Tubazole

> <TYPES>
Organic Compound; Pesticide; Drug; Food Toxin; Metabolite; Anthelmintic; Household Toxin; Synthetic Compound; Fungicide

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