Mrv1652306231722472D          

 34 36  0  0  0  0            999 V2000
    0.4645   -5.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499   -4.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515   -4.0497    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0195   -4.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -3.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -2.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -3.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -1.8687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744   -1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -1.4073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    0.4465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    2.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    2.8429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    3.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    3.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    5.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947    5.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354    0.0000    0.0000 I   0  5  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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 10 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  CHG  2   3   1  34  -1
M  END
> <DATABASE_ID>
DB13702

> <DATABASE_NAME>
drugbank

> <SMILES>
[I-].CC[N+](C)(CC)CCSC1=NC2=CC=CC=C2N=C(C1)C1=CC=C(SC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32N3S2.HI/c1-4-31(3,5-2)19-20-32-28-21-27(29-25-13-9-10-14-26(25)30-28)22-15-17-24(18-16-22)33-23-11-7-6-8-12-23;/h6-18H,4-5,19-21H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
YTSPICCNZMNDQT-UHFFFAOYSA-M

> <FORMULA>
C28H32IN3S2

> <MOLECULAR_WEIGHT>
601.61

> <EXACT_MASS>
601.10824

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
56.26833595152949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl(methyl)[2-({4-[4-(phenylsulfanyl)phenyl]-3H-1,5-benzodiazepin-2-yl}sulfanyl)ethyl]azanium iodide

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
3.1729045181949203

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.793075544195888

> <JCHEM_PKA_STRONGEST_BASIC>
2.1022814054081436

> <JCHEM_POLAR_SURFACE_AREA>
24.72

> <JCHEM_REFRACTIVITY>
161.62009999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl(methyl)[2-({4-[4-(phenylsulfanyl)phenyl]-3H-1,5-benzodiazepin-2-yl}sulfanyl)ethyl]azanium iodide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13702

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tibezonium iodide

> <SYNONYMS>
Tibezonium iodide

$$$$