1623
  Mrv0541 02231215362D          

 30 33  0  0  0  0            999 V2000
    6.7619   -0.9970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -2.6670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -0.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -1.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.4580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    2.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747   -0.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4715    0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 29  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
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 18 24  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 26  2  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01623

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-

> <INCHI_KEY>
GFBKORZTTCHDGY-UWVJOHFNSA-N

> <FORMULA>
C23H29N3O2S2

> <MOLECULAR_WEIGHT>
443.625

> <EXACT_MASS>
443.170118567

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9347394124746737

> <JCHEM_AVERAGE_POLARIZABILITY>
50.34663329476828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]-9H-thioxanthene-2-sulfonamide

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.3624241666666657

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.15589849251916

> <JCHEM_POLAR_SURFACE_AREA>
43.86000000000001

> <JCHEM_REFRACTIVITY>
137.8545

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01623

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Thiothixene

> <SYNONYMS>
cis-thiothixene; Thiothixene; Tiotixene; Tiotixeno; Tiotixenum

> <PRODUCTS>
Navane; Navane Cap 2mg; Navane Capsules 10mg; Thiothixene

> <SALTS>
Thiothixene hydrochloride

$$$$