6016
  -OEChem-10061700213D

 44 46  0     1  0  0  0  0  0999 V2000
    2.7589    0.9352   -1.1029 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480   -0.8568   -0.1004 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2140   -0.0682    0.3738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133   -0.3030   -0.4625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1254   -0.5952    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116   -0.3063    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928   -0.4799   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -2.3856   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -0.8784   -1.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758   -1.0027    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    1.3394    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898   -0.6581   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    1.9161   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -2.3003    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    2.2253    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -1.5864   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178    3.3129   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -3.2172    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487    3.6128    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143   -2.8610    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    4.1573    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    0.7750   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -0.2082    1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -1.6684    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    0.7808    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678   -0.5640    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -0.7753    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446   -1.0763   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4853   -0.7112   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153    0.5919   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -2.8247   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564   -2.7058    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092   -2.7278    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -0.7260   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -0.3625   -2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -1.9364   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -2.6445    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    1.8689    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -1.3246   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792    3.7590   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -4.2029    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    4.2633    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345   -3.5690    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    5.2344    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB13420

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CDXCCYNINPIWGE-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N2S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19/h5-12,14H,13H2,1-4H3/q+1

> <INCHI_KEY>
CDXCCYNINPIWGE-UHFFFAOYSA-N

> <FORMULA>
C18H23N2S

> <MOLECULAR_WEIGHT>
299.46

> <EXACT_MASS>
299.157646343

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37797162471938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trimethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]azanium

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.1252342351949216

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.69139869041395

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
104.4185

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiazinamium metilsulfate

> <JCHEM_VEBER_RULE>
1

$$$$