518
Mrv0541 02231214442D
18 19 0 0 0 0 999 V2000
3.7935 0.9644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.2617 -0.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0241 -1.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7176 0.8033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7176 -0.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0241 0.1394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 0.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 -0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 0.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 -0.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1991 0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 0.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 -0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4366 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6742 -1.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 12 2 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
11 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
M END
> <DATABASE_ID>
DB00518
> <DATABASE_NAME>
drugbank
> <SMILES>
CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
> <INCHI_KEY>
InChIKey=HXHWSAZORRCQMX-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
29.299526525940255
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_EXACT_MASS>
265.088497429
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C12H15N3O2S
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl N-[6-(propylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate
> <ALOGPS_LOGP>
3.22
> <JCHEM_LOGP>
3.2045250309999993
> <ALOGPS_LOGS>
-4.07
> <JCHEM_MASS>
265.331
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.94217505268799
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.513021589528856
> <JCHEM_PKA_STRONGEST_BASIC>
4.274294292080156
> <JCHEM_POLAR_SURFACE_AREA>
67.01
> <JCHEM_REFRACTIVITY>
73.00909999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.28e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
albendazole
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB00518
> <DRUG_GROUPS>
approved
> <GENERIC_NAME>
Albendazole
> <SYNONYMS>
Albendazol; Albendazol; Albendazole; Albendazolum; Ricobendazole; Rycobendazole
> <BRANDS>
Abentel; ABZ; Acure; Adazol; AL; Albenza; Band; Bandy; Bazole; Ben-A; Benrod; Bentil; Benzol; Benzole; Bevindazol; Biwom; Bruzol; Buxol; Cental; Champs; Ciclopar; Cidazole; Clearworm; Dalben; Despar; Eskazole; Zentel; Zolben
$$$$