Mrv1652312081619462D          

 43 44  0  0  0  0            999 V2000
    4.5514    0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370    0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    0.4889    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    1.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    1.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    2.1389    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    1.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    1.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    0.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -1.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643   -1.9861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643   -2.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   -2.8111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   -1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -1.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3818    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5568    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5568   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6193   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3818   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -5.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8250   -5.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001059

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CCSC1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(C)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N3S2.2C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-

> <INCHI_KEY>
RVBRTNPNFYFDMZ-SPIKMXEPSA-N

> <FORMULA>
C30H37N3O8S2

> <MOLECULAR_WEIGHT>
631.76

> <EXACT_MASS>
631.202207511

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
46.82267581679026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((2Z)-but-2-enedioic acid); 2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.659322273666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.995003084839895

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
122.55829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(maleic acid); thiethylperazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001059

> <NAME>
Thiethylperazine maleate

> <DRUG_DRUGBANK_ID>
DB00372

> <DRUG_NAME>
Thiethylperazine

> <CAS_NUMBER>
1179-69-7

> <UNII>
RUK64CF26E

$$$$