863
  Mrv0541 02231215032D          

 21 21  0  0  0  0            999 V2000
    6.6282   -0.5856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6934   -1.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.0507    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6063    1.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -0.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -0.5435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    0.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    0.3057    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1456   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3609   -0.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259   -0.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2412   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1059   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2809   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5434   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  2  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <DATABASE_ID>
DB00863

> <DATABASE_NAME>
drugbank

> <SMILES>
CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+

> <INCHI_KEY>
InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.575230083655015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
314.14126128

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H22N4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.9814784663333328

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
314.404

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.080816459700243

> <JCHEM_POLAR_SURFACE_AREA>
86.25999999999999

> <JCHEM_REFRACTIVITY>
95.15300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ranitidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00863

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ranitidine

> <SYNONYMS>
RAN

> <BRANDS>
Alquen; Gastrolav; Gastrosedol; Kuracid; Ptinolin; Raniberl; Ranicux; Ranidil; Ranidin; Ranidine; Ranidura; Ranigast; Raniplex; Ranisan; Ranitab; Ranitic; Ranitidin; Ranitin; Ranitine; Ranobel; Rantacid; Ranuber; Renatac; Sostril; Tanidina; Toriol; Ulcodin; Zandid; Zantac; Zantic

> <SALTS>
Ranitidine Hydrochloride

$$$$