518
  Mrv1652305052017392D          

 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>
BMDB0109650

> <DATABASE_NAME>
bmdb

> <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>
HXHWSAZORRCQMX-UHFFFAOYSA-N

> <FORMULA>
C12H15N3O2S

> <MOLECULAR_WEIGHT>
265.331

> <EXACT_MASS>
265.088497429

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.29952651730075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.942293907999733

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.513021589528856

> <JCHEM_PKA_STRONGEST_BASIC>
4.274294292080159

> <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>
albendazol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109650

> <GENERIC_NAME>
Albendazole

$$$$