Mrv1572004121615242D          

 21 21  0  0  0  0            999 V2000
   -1.3246   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793   -1.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -1.6195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -0.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -0.7914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722    0.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198    1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332   -1.1937    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7197   -0.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468   -1.5903    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3091   -0.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  6 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  4  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2  17   1  19  -1
M  END
> <DATABASE_ID>
DB00585

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(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

> <INCHI_KEY>
SGXXNSQHWDMGGP-UHFFFAOYSA-N

> <FORMULA>
C12H21N5O2S2

> <MOLECULAR_WEIGHT>
331.45

> <EXACT_MASS>
331.113667284

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54285423122338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.7723133526666662

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.54377439339421

> <JCHEM_POLAR_SURFACE_AREA>
83.33

> <JCHEM_REFRACTIVITY>
95.83799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00585

> <SECONDARY_ACCESSION_NUMBERS>
APRD00706

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nizatidine

> <SYNONYMS>
N-(4-(6-Methylamino-7-nitro-2-thia-5-aza-6-hepten-1-yl)-2-thiazolylmethyl)-N,N-dimethylamine; Nizatidina; Nizatidine; Nizatidinum

> <PRODUCTS>
Apo-nizatidine; Axid; Axid Ar; Dom-nizatidine 150mg Capsules; Gen-nizatidine; Nizatidine; Nizatidine-150; Nizatidine-300; Novo-nizatidine; Nu-nizatidine; PHL-nizatidine; PMS-nizatidine; PMS-nizatidine 150mg Capsules

> <INTERNATIONAL_BRANDS>
Acinon; Tazac

$$$$