Mrv1909 06131922372D          

 22 21  0  0  0  0            999 V2000
    6.5343    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3716   -0.8174    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7041   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    0.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645   -0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0675   -0.4433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3906   -1.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    0.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    0.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548    0.3231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    0.3467    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548   -0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600    0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865    0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  3  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 11  2  2  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 14  4  1  0  0  0  0
 15 12  1  0  0  0  0
 16 19  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 21 15  1  0  0  0  0
 22 13  1  0  0  0  0
  8  5  2  0  0  0  0
M  CHG  2   2   1  10  -1
M  END
> <DATABASE_ID>
DBSALT000487

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N4O3S.ClH/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;1H

> <INCHI_KEY>
GGWBHVILAJZWKJ-UHFFFAOYSA-N

> <FORMULA>
C13H23ClN4O3S

> <MOLECULAR_WEIGHT>
350.86

> <EXACT_MASS>
350.1179395

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.780884868117255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.9907784663333329

> <ALOGPS_LOGS>
-3.60

> <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>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-02 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>
DBSALT000487

> <NAME>
Ranitidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00863

> <DRUG_NAME>
Ranitidine

> <CAS_NUMBER>
66357-59-3

> <UNII>
BK76465IHM

$$$$