Mrv1572004221604502D          

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    0.9262   -1.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5028    1.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2117   -1.9861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2664    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT001328

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CC(O)=O)C(O)=O.OC(CC(O)=O)C(O)=O.CCSC1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N3S2.2C4H6O5/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*5-2(4(8)9)1-3(6)7/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*2,5H,1H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
GTHHLZDYRHLACN-UHFFFAOYSA-N

> <FORMULA>
C30H41N3O10S2

> <MOLECULAR_WEIGHT>
667.79

> <EXACT_MASS>
667.22333688

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
46.820755048643036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
8.395003084839798

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
122.55829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(malic acid); thiethylperazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001328

> <NAME>
Thiethylperazine malate

> <DRUG_DRUGBANK_ID>
DB00372

> <DRUG_NAME>
Thiethylperazine

> <CAS_NUMBER>
52239-63-1

> <UNII>
HP46XK89XB

$$$$