585
  Mrv0541 02231214472D          

 21 21  0  0  0  0            999 V2000
    6.6274   -0.5855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1049   -0.0981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.0507    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6060    1.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7575   -0.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924   -1.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452   -0.5434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    0.8155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.3057    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1445   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598   -0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0250   -0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2800   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5859    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 19 20  2  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <DATABASE_ID>
DB00585

> <DATABASE_NAME>
drugbank

> <SMILES>
CN\C(NCCSCC1=CSC(CN(C)C)=N1)=C/[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+

> <INCHI_KEY>
InChIKey=SGXXNSQHWDMGGP-IZZDOVSWSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.490472828556705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
331.113666321

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H21N5O2S2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.7630133526666661

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MASS>
331.457

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.828532833804321

> <JCHEM_POLAR_SURFACE_AREA>
86.00999999999999

> <JCHEM_REFRACTIVITY>
96.84219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nizatidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00585

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nizatidine

> <SYNONYMS>
Nizatidina; Nizatidine; Nizatidinum

> <BRANDS>
Acinon; Axid; Tazac

$$$$