Mrv1909 06131922362D          

 35 33  0  0  0  0            999 V2000
    8.0354   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3261   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3261   -2.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6170   -0.8189    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0354    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0354    0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3261    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3261    2.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6170    0.8189    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2638    0.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2638   -0.7092    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2164    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8371   -3.3800    0.0000 Bi  0  1  0  0  0  0  0  0  0  0  0  0
    4.4390   -1.6959    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7420   -1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563   -0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -0.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241   -1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656   -1.3052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4588   -2.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737   -0.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758   -0.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -0.5048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -0.4801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  3  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  2  0  0  0  0
 23 15  1  0  0  0  0
 24 15  2  0  0  0  0
 25 18  1  0  0  0  0
 26 17  1  0  0  0  0
 27 17  1  0  0  0  0
 28 25  1  0  0  0  0
 29 32  1  0  0  0  0
 30 29  1  0  0  0  0
 31 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 28  1  0  0  0  0
 34 28  1  0  0  0  0
 35 26  1  0  0  0  0
 21 18  2  0  0  0  0
M  CHG  6   4  -1   9  -1  12  -1  14   3  15   1  23  -1
M  END
> <DATABASE_ID>
DBSALT001128

> <DATABASE_NAME>
drugbank

> <SMILES>
[Bi+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CNC(NCCSCC1=CC=C(CN(C)C)O1)=C[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N4O3S.C6H8O7.Bi/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10;/h4-5,9,14-15H,6-8,10H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+3/p-3

> <INCHI_KEY>
XAUTYMZTJWXZHZ-UHFFFAOYSA-K

> <FORMULA>
C19H27BiN4O10S

> <MOLECULAR_WEIGHT>
712.48

> <EXACT_MASS>
712.12519

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
33.780884868117255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bismuth(3+) [1-({2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}amino)-2-nitroethenyl](methyl)amine 2-hydroxypropane-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.9907784663333329

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.796122506041848

> <JCHEM_POLAR_SURFACE_AREA>
83.57999999999998

> <JCHEM_REFRACTIVITY>
94.1488

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1-({2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}amino)-2-nitroethenyl](methyl)amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001128

> <NAME>
Ranitidine bismuth citrate

> <DRUG_DRUGBANK_ID>
DB00863

> <DRUG_NAME>
Ranitidine

> <CAS_NUMBER>
128345-62-0

> <UNII>
7AJ51I17KG

$$$$