10579
  -OEChem-03112010563D

 50 53  0     0  0  0  0  0  0999 V2000
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    3.6422    1.4166    0.1351 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827   -0.7609    0.2236 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.9020   -0.2432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8788    0.0719    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    0.0676   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8404   -2.1275    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875   -2.2872   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.2104   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489   -0.3454   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941    1.3369   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    1.3720    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686   -0.2546    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -0.1318   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5849    2.3257   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2730    2.4592    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -3.0866   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359   -3.0340    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281   -0.8591   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654   -0.9661   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1600    0.7287    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639    0.9580    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8716    1.9977    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496    2.2432    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -0.2228   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -0.2805   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -0.9075   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5617   -2.2176    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845   -2.4177    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117   -2.7751   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943   -2.3778   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4306   -1.2337    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7501   -1.1111   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3685    3.3155   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8788    3.4565    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699   -3.0426   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1801   -2.8496   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2285   -4.1142   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313   -2.6142    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109   -3.0100    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819   -4.0834    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231   -1.9315   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -2.0371   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1684    0.4997    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    0.8058    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6588    2.7458    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299    3.0764    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.8442   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    0.7875   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -1.9791   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 18  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  2  3  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 21  1  0  0  0  0
 13 32  1  0  0  0  0
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 19 25  2  3  0  0  0
 19 42  1  0  0  0  0
 20 26  1  0  0  0  0
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 21 23  2  0  0  0  0
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 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
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 26 27  2  3  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB11516

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C(C([H])=C([H])C1=[N+](CC)C2=CC=CC=C2S1)=C([H])C([H])=C1SC2=C(C=CC=C2)N1CC

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1

> <INCHI_KEY>
FYXWDSGGZAMYFZ-UHFFFAOYSA-N

> <FORMULA>
C23H23N2S2

> <MOLECULAR_WEIGHT>
391.57

> <EXACT_MASS>
391.129717517

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0103822853020807

> <JCHEM_AVERAGE_POLARIZABILITY>
45.10645729382982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-2-[5-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.5172936198615883

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9791745018105302

> <JCHEM_POLAR_SURFACE_AREA>
7.12

> <JCHEM_REFRACTIVITY>
142.4366

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dithiazanine

> <JCHEM_VEBER_RULE>
1

$$$$