Mrv1909 02102017382D          

 21 23  0  0  0  0            999 V2000
   -2.3806    0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -0.3799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -1.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951   -0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132    1.0877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -1.0473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    0.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1  2  2  0  0  0  0
 16  2  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4 13  2  0  0  0  0
  5  3  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  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(=CC=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>
KYRVNWMVYQXFEU-UHFFFAOYSA-N

> <FORMULA>
C14H11N3O3S

> <MOLECULAR_WEIGHT>
301.32

> <EXACT_MASS>
301.052111923

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0074102027034919655

> <JCHEM_AVERAGE_POLARIZABILITY>
30.665968679511554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-[5-(thiophene-2-carbonyl)-1H-1,3-benzodiazol-2-yl]carbamate

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.1729899176666665

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.921927050474878

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.11412441082565

> <JCHEM_PKA_STRONGEST_BASIC>
3.3432350100354524

> <JCHEM_POLAR_SURFACE_AREA>
84.08

> <JCHEM_REFRACTIVITY>
78.3938

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08313

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nocodazole

> <SYNONYMS>
Nocodazol; Nocodazole; Nocodazolum; Oncodazole

$$$$