Mrv1572004221604442D          

 34 35  0  0  1  0            999 V2000
    1.2801    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -2.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -0.0516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5778   -1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -2.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778    0.7734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3717    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7842   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6092   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3717   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    0.3609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7842    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 14  1  1  6  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
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 16  7  2  0  0  0  0
 17 11  1  0  0  0  0
 18  8  2  0  0  0  0
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 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22  4  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 25 24  2  0  0  0  0
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 28 26  2  0  0  0  0
 29 26  1  0  0  0  0
 30 27  2  0  0  0  0
 31 27  1  0  0  0  0
 14 32  1  1  0  0  0
 33 24  1  0  0  0  0
 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018296

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.[H][C@@](C)(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2OS.C4H4O4/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21;5-3(6)1-2-4(7)8/h5-11,14H,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-;/m1./s1

> <INCHI_KEY>
IFLZPECPTYCEBR-VIEYUMQNSA-N

> <FORMULA>
C23H28N2O5S

> <MOLECULAR_WEIGHT>
444.55

> <EXACT_MASS>
444.171893184

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
37.424953857049985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; [(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-2-methylpropyl]dimethylamine

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.252607859666666

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.421368308045276

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
99.83109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maleic acid; methotrimeprazine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Methotrimeprazine maleate

> <CAS>
7104-38-3

$$$$