Mrv0541 07221312522D          

 20 20  0  0  0  0            999 V2000
   -1.5660    0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    1.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    0.1787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968    0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    1.6145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    1.8416    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    0.4726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -0.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317   -0.1908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -1.6053    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8164    0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777   -2.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -1.5356    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  CHG  2  17   1  20  -1
M  END
> <DATABASE_ID>
DBMET00959

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC1=NC(CSCCN\C(NC)=C\[N+]([O-])=O)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N5O2S2/c1-12-5-11-15-9(8-20-11)7-19-4-3-14-10(13-2)6-16(17)18/h6,8,12-14H,3-5,7H2,1-2H3/b10-6+

> <INCHI_KEY>
QDLSRAPBCBFIQC-UXBLZVDNSA-N

> <FORMULA>
C11H19N5O2S2

> <MOLECULAR_WEIGHT>
317.431

> <EXACT_MASS>
317.098016257

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8724899021128837

> <JCHEM_AVERAGE_POLARIZABILITY>
34.00547260624192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(1E)-1-({2-[({2-[(methylamino)methyl]-1,3-thiazol-4-yl}methyl)sulfanyl]ethyl}amino)-2-nitroethenyl]amine

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
0.389265415333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.835212579271525

> <JCHEM_POLAR_SURFACE_AREA>
92.12

> <JCHEM_REFRACTIVITY>
90.54329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00959

> <NAME>
N2-monodes-methylnizatidine

$$$$