Mrv1909 12032021342D          

 21 24  0  0  0  0            999 V2000
    1.1270   -2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 14 13  1  0  0  0  0
  6  7  2  0  0  0  0
  2  3  1  0  0  0  0
 14 15  2  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
  8 11  2  0  0  0  0
 16 17  2  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
 10  9  2  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  9  6  1  0  0  0  0
 13 20  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 21  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15978

> <DATABASE_NAME>
drugbank

> <SMILES>
C(CN1C2=CC=CC=C2SC2=C1C=CC=C2)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2S/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17/h1-4,7-10H,5-6,11-14H2

> <INCHI_KEY>
KJKJUXGEMYCCJN-UHFFFAOYSA-N

> <FORMULA>
C18H20N2S

> <MOLECULAR_WEIGHT>
296.43

> <EXACT_MASS>
296.134719826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9782824187126088

> <JCHEM_AVERAGE_POLARIZABILITY>
33.81560057584059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[2-(pyrrolidin-1-yl)ethyl]-10H-phenothiazine

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.2767932936666675

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.65365279290908

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
91.62710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibekacin sulfate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15978

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Parathiazine

> <SYNONYMS>
Parathiazine; Paratiazina; Pyrathiazine

> <SALTS>
Parathiazine teoclate

$$$$