4139
  -OEChem-10051721153D

 38 40  0     0  0  0  0  0  0999 V2000
   -0.0068   -1.5248   -0.0665 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9874   -0.6754   -0.0415 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0658   -0.6703   -0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    1.6424    0.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -0.4797   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545   -0.3909   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    0.9951    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    0.9956    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -0.1564   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732   -0.1081    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075   -1.0066   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -0.9339   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101    1.8260    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    1.8145    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360    1.3017    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    1.2695    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1847   -2.1463   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2100    0.1677   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    0.0561   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -1.9764    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -2.0853   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674   -2.0142   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    2.9033    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    2.8961    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809    1.9788    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602    1.9473    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433   -2.6060    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387   -2.5245   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532   -2.3785   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167    0.8199   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2252    0.7367    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1008   -0.4656   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5551    0.8121    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8755    0.5438   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002   -0.6176   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -2.0989    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751   -2.1211    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -2.7703   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB08167

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C1=CC2=[S+]C3=CC(=CC=C3N=C2C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1

> <INCHI_KEY>
RBTBFTRPCNLSDE-UHFFFAOYSA-N

> <FORMULA>
C16H18N3S

> <MOLECULAR_WEIGHT>
284.399

> <EXACT_MASS>
284.122143281

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000271513573484

> <JCHEM_AVERAGE_POLARIZABILITY>
33.10748124434318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-bis(dimethylamino)-5lambda4-phenothiazin-5-ylium

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.613303665457387

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
2.436785514403084

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
86.97589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$