NZO
  Mrv0541 02241214002D          

 21 23  0  0  0  0            999 V2000
   -1.9576   -1.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -1.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076   -1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -0.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    0.1679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -1.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659   -0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659   -0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -0.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478    1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    1.6354    0.0000 S   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
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  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
  9 14  1  0  0  0  0
 10  6  2  0  0  0  0
 10 11  1  0  0  0  0
 11  8  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 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 21  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08313

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)NC1=NC2=CC=C(C=C2N1)C(=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)

> <INCHI_KEY>
InChIKey=KYRVNWMVYQXFEU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.92973411142622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
301.052111923

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-[6-(thiophene-2-carbonyl)-1H-1,3-benzodiazol-2-yl]carbamate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.1729899176666665

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
301.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.922287380085297

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.340342016999017

> <JCHEM_PKA_STRONGEST_BASIC>
3.900582455845347

> <JCHEM_POLAR_SURFACE_AREA>
84.07999999999998

> <JCHEM_REFRACTIVITY>
78.39380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nocodazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08313

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
nocodazole

$$$$